Peak 2 from cnoeabs.peaks (3.75, 3.75, 42.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 2 + QA GLY 2 OK 100 100 - 100 Peak 3 from cnoeabs.peaks (4.61, 4.61, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 Peak 4 from cnoeabs.peaks (3.05, 4.61, 55.75 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5 from cnoeabs.peaks (3.10, 4.61, 55.75 ppm; 3.07 A increased from 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6 from cnoeabs.peaks (4.61, 3.05, 30.06 ppm; 3.14 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 16 - HB2 HIS 10 far 0 94 0 - 9.3-16.8 Violated in 0 structures by 0.00 A. Peak 7 from cnoeabs.peaks (3.05, 3.05, 30.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 8 from cnoeabs.peaks (3.10, 3.05, 30.06 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 9 from cnoeabs.peaks (4.61, 3.10, 30.06 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 10 + HB3 HIS 10 OK 99 100 100 99 2.4-3.0 3.0=99 HA ASP 16 - HB3 HIS 10 far 0 95 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 10 from cnoeabs.peaks (3.05, 3.10, 30.06 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11 from cnoeabs.peaks (3.10, 3.10, 30.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 12 from cnoeabs.peaks (4.66, 4.66, 52.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 HA GLN 62 + HA GLN 62 OK 75 75 - 100 Peak 13 from cnoeabs.peaks (1.81, 4.66, 52.83 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 11 - HA GLN 62 far 0 76 0 - 5.7-12.4 HB3 LYS 24 - HA MET 11 far 0 87 0 - 7.4-22.8 HB3 LYS 24 - HA GLN 62 far 0 59 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 14 from cnoeabs.peaks (1.96, 4.66, 52.83 ppm; 3.07 A): 1 out of 9 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 LYS 61 - HA GLN 62 far 0 74 0 - 4.8-5.1 HB VAL 63 - HA GLN 62 far 0 40 0 - 5.0-5.2 HB2 LYS 61 - HA MET 11 far 0 100 0 - 6.6-9.6 HB3 MET 11 - HA GLN 62 far 0 76 0 - 7.2-14.1 HB ILE 56 - HA GLN 62 far 0 73 0 - 7.7-8.3 QE MET 59 - HA GLN 62 far 0 42 0 - 8.1-9.1 HB VAL 63 - HA MET 11 far 0 63 0 - 9.6-18.8 HB3 PRO 98 - HA GLN 62 far 0 69 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 15 from cnoeabs.peaks (2.44, 4.66, 52.83 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-4.2 3.9=100 HG2 MET 11 - HA GLN 62 far 0 76 0 - 5.8-13.7 Violated in 0 structures by 0.00 A. Peak 16 from cnoeabs.peaks (2.37, 4.66, 52.83 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 3.0-3.6 36=78, 1.8/30=63...(15) HG2 GLN 25 - HA GLN 62 far 0 68 0 - 4.7-7.3 HG3 GLN 25 - HA GLN 62 far 0 44 0 - 5.6-7.3 HG3 MET 59 - HA GLN 62 far 0 68 0 - 6.5-9.0 HG2 MET 59 - HA GLN 62 far 0 72 0 - 6.5-9.0 HG3 MET 11 - HA GLN 62 far 0 76 0 - 7.0-14.2 HG2 GLN 25 - HA MET 11 far 0 96 0 - 8.5-19.9 HG3 GLN 25 - HA MET 11 far 0 68 0 - 10.0-21.5 Violated in 4 structures by 0.02 A. Peak 17 from cnoeabs.peaks (2.00, 4.66, 52.83 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 3.1-3.7 42=100, 43/3.0=88...(13) QE MET 11 - HA GLN 62 far 8 76 10 - 3.1-8.7 HB VAL 63 - HA GLN 62 far 3 68 5 - 5.0-5.2 QE MET 59 - HA GLN 62 far 0 67 0 - 8.1-9.1 HB VAL 63 - HA MET 11 far 0 96 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 18 from cnoeabs.peaks (4.66, 1.81, 32.13 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 62 - HB2 MET 11 far 0 100 0 - 5.7-12.4 Violated in 0 structures by 0.00 A. Peak 19 from cnoeabs.peaks (1.81, 1.81, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 Peak 20 from cnoeabs.peaks (1.96, 1.81, 32.13 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 61 - HB2 MET 11 far 0 100 0 - 4.3-7.8 HB VAL 63 - HB2 MET 11 far 0 63 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 21 from cnoeabs.peaks (2.44, 1.81, 32.13 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 22 from cnoeabs.peaks (2.37, 1.81, 32.13 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 25 - HB2 MET 11 far 0 96 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 23 from cnoeabs.peaks (2.00, 1.81, 32.13 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-2.5 43=100, 35/3.0=51...(16) HB VAL 63 - HB2 MET 11 far 0 96 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 24 from cnoeabs.peaks (4.66, 1.96, 32.13 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-2.8 3.0=100 HA ASP 32 - HB2 LYS 34 far 0 64 0 - 6.2-6.6 HA GLN 62 - HB3 MET 11 far 0 100 0 - 7.2-14.1 HA GLN 62 - HB3 PRO 98 far 0 87 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 25 from cnoeabs.peaks (1.81, 1.96, 32.13 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 33 61 60 89 3.0-4.1 3.4=40, 1.8/539=13...(31) HD2 LYS 34 - HB2 LYS 34 far 0 61 0 - 3.5-4.0 HD3 LYS 36 - HB2 LYS 34 far 0 87 0 - 5.6-6.9 HB3 LYS 24 - HB3 MET 11 far 0 87 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 26 from cnoeabs.peaks (1.96, 1.96, 32.13 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 89 89 - 100 HB3 PRO 98 + HB3 PRO 98 OK 81 81 - 100 Peak 27 from cnoeabs.peaks (2.44, 1.96, 32.13 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 33 - HB2 LYS 34 far 0 87 0 - 6.0-6.5 HG2 MET 68 - HB2 LYS 34 far 0 84 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 28 from cnoeabs.peaks (2.37, 1.96, 32.13 ppm; 2.79 A): 2 out of 5 assignments used, quality = 0.99: * HG3 MET 11 + HB3 MET 11 OK 98 100 100 98 2.2-2.9 3.0=81, 16/3.0=34...(16) HB2 PRO 98 + HB3 PRO 98 OK 49 49 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB2 LYS 34 far 0 86 0 - 4.4-8.1 HG3 MET 59 - HB3 PRO 98 far 0 80 0 - 7.2-10.1 HG2 MET 59 - HB3 PRO 98 far 0 84 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 29 from cnoeabs.peaks (2.00, 1.96, 32.13 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 3.1-3.7 43/1.8=98, 4.2=97...(13) HB2 GLU 37 - HB2 LYS 34 far 8 83 10 - 4.7-7.1 HB3 GLU 37 - HB2 LYS 34 far 0 86 0 - 5.9-7.4 QE MET 59 - HB3 PRO 98 far 0 78 0 - 7.7-8.8 QE MET 11 - HB3 PRO 98 far 0 88 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 30 from cnoeabs.peaks (4.66, 2.44, 31.73 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-4.2 3.9=95, 16/1.8=82...(19) HA ASP 32 - HB3 PRO 33 far 0 64 0 - 5.5-5.6 HA GLN 62 - HG2 MET 11 far 0 100 0 - 5.8-13.7 HA ASP 32 - HG2 MET 68 far 0 66 0 - 9.6-10.6 Violated in 3 structures by 0.05 A. Peak 31 from cnoeabs.peaks (1.81, 2.44, 31.73 ppm; 3.51 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 88 88 100 100 2.4-2.5 2.9=100 HD3 LYS 36 - HB3 PRO 33 far 4 87 5 - 3.7-5.3 HD2 LYS 34 - HB3 PRO 33 far 0 62 0 - 4.3-4.6 HD3 LYS 34 - HB3 PRO 33 far 0 62 0 - 5.0-6.1 HB3 LEU 72 - HG2 MET 68 far 0 89 0 - 7.0-7.2 HB3 LYS 24 - HG2 MET 11 far 0 87 0 - 7.5-22.8 HB2 LYS 93 - HG2 MET 68 far 0 54 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 32 from cnoeabs.peaks (1.96, 2.44, 31.73 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LYS 61 - HG2 MET 11 far 0 100 0 - 5.7-8.9 HB2 LYS 34 - HB3 PRO 33 far 0 89 0 - 6.0-6.5 QE MET 59 - HG2 MET 68 far 0 54 0 - 8.3-10.5 HB VAL 63 - HG2 MET 11 far 0 63 0 - 9.1-18.3 HB2 LYS 34 - HG2 MET 68 far 0 91 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 33 from cnoeabs.peaks (2.44, 2.44, 31.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 87 87 - 100 HG2 MET 68 + HG2 MET 68 OK 86 86 - 100 Peak 34 from cnoeabs.peaks (2.37, 2.44, 31.73 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB3 PRO 33 far 0 86 0 - 4.9-7.1 HG2 GLN 25 - HG2 MET 11 far 0 96 0 - 7.2-19.0 HG3 GLN 25 - HG2 MET 68 far 0 56 0 - 7.3-9.0 HG2 GLN 25 - HG2 MET 68 far 0 84 0 - 7.8-9.4 HG3 GLN 25 - HG2 MET 11 far 0 68 0 - 8.8-20.7 HB ILE 91 - HG2 MET 68 far 0 84 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 35 from cnoeabs.peaks (2.00, 2.44, 31.73 ppm; 3.06 A): 1 out of 5 assignments used, quality = 0.98: * QE MET 11 + HG2 MET 11 OK 98 100 100 98 2.3-3.4 3.3=77, 43/3.0=51...(13) HB2 GLU 37 - HB3 PRO 33 far 0 83 0 - 5.6-6.4 HB3 GLU 37 - HB3 PRO 33 far 0 86 0 - 6.9-7.8 QE MET 59 - HG2 MET 68 far 0 82 0 - 8.3-10.5 HB VAL 63 - HG2 MET 11 far 0 96 0 - 9.1-18.3 Violated in 2 structures by 0.03 A. Peak 36 from cnoeabs.peaks (4.66, 2.37, 31.73 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 3.0-3.6 16=100, 30/1.8=74...(15) HA GLN 62 - HG3 MET 11 far 0 100 0 - 7.0-14.2 Violated in 0 structures by 0.00 A. Peak 37 from cnoeabs.peaks (1.81, 2.37, 31.73 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 24 - HG3 MET 11 far 0 87 0 - 8.6-24.2 Violated in 0 structures by 0.00 A. Peak 38 from cnoeabs.peaks (1.96, 2.37, 31.73 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LYS 61 - HG3 MET 11 far 0 100 0 - 6.4-9.8 Violated in 0 structures by 0.00 A. Peak 39 from cnoeabs.peaks (2.44, 2.37, 31.73 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 40 from cnoeabs.peaks (2.37, 2.37, 31.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 41 from cnoeabs.peaks (2.00, 2.37, 31.73 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.4-3.4 3.3=100 Violated in 0 structures by 0.00 A. Peak 42 from cnoeabs.peaks (4.66, 2.00, 16.64 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.7 17=100, 3.0/43=82...(13) HA GLN 62 - QE MET 11 far 10 100 10 - 3.1-8.7 Violated in 0 structures by 0.00 A. Peak 43 from cnoeabs.peaks (1.81, 2.00, 16.64 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + QE MET 11 OK 100 100 100 100 1.8-2.5 4.2=100 HB3 LYS 24 - QE MET 11 far 0 87 0 - 8.0-16.9 Violated in 0 structures by 0.00 A. Peak 44 from cnoeabs.peaks (1.96, 2.00, 16.64 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.7 29=100, 1.8/43=98...(13) HB2 LYS 61 + QE MET 11 OK 80 100 95 84 2.1-4.9 8005/10590=50...(8) HB VAL 63 - QE MET 11 far 0 63 0 - 6.9-12.5 HB3 PRO 98 - QE MET 11 far 0 97 0 - 8.4-11.0 HB ILE 56 - QE MET 11 far 0 99 0 - 8.9-14.2 QE MET 59 - QE MET 11 far 0 65 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 45 from cnoeabs.peaks (2.44, 2.00, 16.64 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.3-3.4 3.3=100 Violated in 0 structures by 0.00 A. Peak 46 from cnoeabs.peaks (2.37, 2.00, 16.64 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 100 100 100 100 2.4-3.4 3.3=100 HG2 GLN 25 - QE MET 11 far 0 96 0 - 6.0-13.2 HG3 GLN 25 - QE MET 11 far 0 68 0 - 7.5-14.6 HG2 MET 59 - QE MET 11 far 0 99 0 - 8.5-13.5 HG3 MET 59 - QE MET 11 far 0 96 0 - 9.0-12.5 HB2 PRO 98 - QE MET 11 far 0 63 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 47 from cnoeabs.peaks (2.00, 2.00, 16.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 11 + QE MET 11 OK 100 100 - 100 Peak 48 from cnoeabs.peaks (4.66, 3.58, 50.40 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.0-2.5 49=93, 51/1.8=75...(11) HA GLN 62 - HD2 PRO 12 far 0 100 0 - 4.9-13.3 Violated in 0 structures by 0.00 A. Peak 49 from cnoeabs.peaks (3.58, 4.66, 52.83 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HA MET 11 OK 100 100 100 100 2.0-2.5 48=100, 1.8/51=78...(11) HD2 PRO 12 - HA GLN 62 far 0 76 0 - 4.9-13.3 Violated in 0 structures by 0.00 A. Peak 50 from cnoeabs.peaks (4.66, 3.65, 50.40 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HD3 PRO 12 OK 100 100 100 100 2.3-2.3 51=100, 48/1.8=70...(13) HA GLN 62 - HD3 PRO 12 far 0 100 0 - 6.1-14.4 Violated in 0 structures by 0.00 A. Peak 51 from cnoeabs.peaks (3.65, 4.66, 52.83 ppm; 2.83 A): 1 out of 4 assignments used, quality = 0.99: * HD3 PRO 12 + HA MET 11 OK 99 100 100 99 2.3-2.3 50=80, 1.8/48=58...(13) HA LYS 61 - HA GLN 62 far 0 40 0 - 4.4-4.5 HD3 PRO 12 - HA GLN 62 far 0 76 0 - 6.1-14.4 HA LYS 61 - HA MET 11 far 0 63 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 52 from cnoeabs.peaks (4.33, 3.58, 50.40 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HD2 PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 53 from cnoeabs.peaks (1.76, 3.58, 50.40 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 4 structures by 0.02 A. Peak 54 from cnoeabs.peaks (2.22, 3.58, 50.40 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 28 - HD2 PRO 12 far 0 100 0 - 9.6-23.7 Violated in 0 structures by 0.00 A. Peak 55 from cnoeabs.peaks (1.92, 3.58, 50.40 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 0 100 0 - 5.1-12.7 HB2 LYS 24 - HD2 PRO 12 far 0 71 0 - 8.5-22.9 Violated in 0 structures by 0.00 A. Peak 56 from cnoeabs.peaks (1.92, 3.58, 50.40 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 0 100 0 - 5.1-12.7 HB2 LYS 24 - HD2 PRO 12 far 0 76 0 - 8.5-22.9 Violated in 0 structures by 0.00 A. Peak 57 from cnoeabs.peaks (3.58, 3.58, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD2 PRO 12 OK 100 100 - 100 Peak 58 from cnoeabs.peaks (3.65, 3.58, 50.40 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 61 - HD2 PRO 12 far 0 63 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 60 from cnoeabs.peaks (4.33, 3.65, 50.40 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 61 from cnoeabs.peaks (1.76, 3.65, 50.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from cnoeabs.peaks (2.22, 3.65, 50.40 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 28 - HD3 PRO 12 far 0 100 0 - 9.2-24.8 Violated in 0 structures by 0.00 A. Peak 63 from cnoeabs.peaks (1.92, 3.65, 50.40 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 100 0 - 5.6-14.0 HB2 LYS 24 - HD3 PRO 12 far 0 71 0 - 7.7-23.5 Violated in 0 structures by 0.00 A. Peak 64 from cnoeabs.peaks (1.92, 3.65, 50.40 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 100 0 - 5.6-14.0 HB2 LYS 24 - HD3 PRO 12 far 0 76 0 - 7.7-23.5 Violated in 0 structures by 0.00 A. Peak 65 from cnoeabs.peaks (3.58, 3.65, 50.40 ppm; 2.62 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 66 from cnoeabs.peaks (3.65, 3.65, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD3 PRO 12 OK 100 100 - 100 Peak 68 from cnoeabs.peaks (4.33, 4.33, 63.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HA PRO 12 OK 100 100 - 100 Peak 69 from cnoeabs.peaks (1.76, 4.33, 63.12 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 70 from cnoeabs.peaks (2.22, 4.33, 63.12 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 71 from cnoeabs.peaks (1.92, 4.33, 63.12 ppm; 4.03 A increased from 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 GLN 62 - HA PRO 12 far 0 100 0 - 5.8-12.4 HB2 LYS 24 - HA PRO 12 far 0 71 0 - 9.3-21.0 Violated in 0 structures by 0.00 A. Peak 72 from cnoeabs.peaks (1.92, 4.33, 63.12 ppm; 4.03 A increased from 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 GLN 62 - HA PRO 12 far 0 100 0 - 5.8-12.4 HB2 LYS 24 - HA PRO 12 far 0 76 0 - 9.3-21.0 Violated in 0 structures by 0.00 A. Peak 73 from cnoeabs.peaks (3.58, 4.33, 63.12 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HA PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 74 from cnoeabs.peaks (3.65, 4.33, 63.12 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 HA LYS 61 - HA PRO 12 far 0 63 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 75 from cnoeabs.peaks (8.35, 4.33, 63.12 ppm; 2.94 A): 1 out of 1 assignment used, quality = 0.95: * H ASP 13 + HA PRO 12 OK 95 100 95 100 2.2-3.6 6003=100, 3.8/11052=20...(9) Violated in 1 structures by 0.03 A. Peak 76 from cnoeabs.peaks (4.33, 1.76, 31.89 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 77 from cnoeabs.peaks (1.76, 1.76, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HB2 PRO 12 OK 100 100 - 100 Peak 78 from cnoeabs.peaks (2.22, 1.76, 31.89 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 79 from cnoeabs.peaks (1.92, 1.76, 31.89 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 5 100 5 - 3.2-12.8 HB2 LYS 24 - HB2 PRO 12 far 0 71 0 - 9.1-20.6 Violated in 0 structures by 0.00 A. Peak 80 from cnoeabs.peaks (1.92, 1.76, 31.89 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 5 100 5 - 3.2-12.8 HB2 LYS 24 - HB2 PRO 12 far 0 76 0 - 9.1-20.6 Violated in 0 structures by 0.00 A. Peak 81 from cnoeabs.peaks (3.58, 1.76, 31.89 ppm; 4.09 A increased from 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 82 from cnoeabs.peaks (3.65, 1.76, 31.89 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 61 - HB2 PRO 12 far 0 63 0 - 5.5-9.9 Violated in 0 structures by 0.00 A. Peak 83 from cnoeabs.peaks (8.35, 1.76, 31.89 ppm; 4.60 A increased from 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB2 PRO 12 OK 100 100 100 100 3.8-4.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 84 from cnoeabs.peaks (4.33, 2.22, 31.89 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 56 - HB3 PRO 12 far 0 92 0 - 9.9-21.3 Violated in 0 structures by 0.00 A. Peak 85 from cnoeabs.peaks (1.76, 2.22, 31.89 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 55 - HB3 PRO 12 far 0 90 0 - 9.0-21.1 Violated in 0 structures by 0.00 A. Peak 86 from cnoeabs.peaks (2.22, 2.22, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB3 PRO 12 OK 100 100 - 100 Peak 87 from cnoeabs.peaks (1.92, 2.22, 31.89 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 62 - HB3 PRO 12 far 0 100 0 - 4.6-13.2 HB2 LYS 24 - HB3 PRO 12 far 0 71 0 - 7.6-21.2 Violated in 0 structures by 0.00 A. Peak 88 from cnoeabs.peaks (1.92, 2.22, 31.89 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB3 PRO 12 far 0 100 0 - 4.6-13.2 HB2 LYS 24 - HB3 PRO 12 far 0 76 0 - 7.6-21.2 Violated in 0 structures by 0.00 A. Peak 89 from cnoeabs.peaks (3.58, 2.22, 31.89 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 90 from cnoeabs.peaks (3.65, 2.22, 31.89 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 61 - HB3 PRO 12 far 0 63 0 - 5.2-10.2 Violated in 0 structures by 0.00 A. Peak 91 from cnoeabs.peaks (8.35, 2.22, 31.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB3 PRO 12 OK 100 100 100 100 2.8-4.5 3.9=100 Violated in 4 structures by 0.01 A. Peak 92 from cnoeabs.peaks (4.33, 1.92, 27.30 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA3 GLY 77 - HG13 ILE 83 far 0 36 0 - 8.7-9.7 HA TYR 70 - HG13 ILE 83 far 0 72 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 93 from cnoeabs.peaks (1.76, 1.92, 27.30 ppm; 2.86 A): 3 out of 9 assignments used, quality = 1.00: * HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 70 70 100 100 2.5-2.7 3.0=89, 6910/6913=30...(25) HB2 GLU 81 - HG13 ILE 83 far 0 53 0 - 6.1-7.3 HB2 ARG 49 - HG2 PRO 52 far 0 67 0 - 8.3-9.5 HB3 MET 59 - HG2 PRO 12 far 0 85 0 - 9.6-16.3 HB3 ARG 55 - HG2 PRO 52 far 0 70 0 - 9.6-12.6 HG3 ARG 140 - HG13 ILE 83 far 0 55 0 - 9.7-11.5 HB3 MET 59 - HG3 PRO 12 far 0 84 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 94 from cnoeabs.peaks (2.22, 1.92, 27.30 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 113 - HG13 ILE 83 far 0 47 0 - 6.6-8.5 HB2 MET 46 - HG2 PRO 52 far 0 57 0 - 7.0-9.1 HB2 GLU 28 - HG3 PRO 12 far 0 100 0 - 8.4-23.2 HB2 GLU 28 - HG2 PRO 12 far 0 100 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 95 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 75 75 - 100 HG13 ILE 83 + HG13 ILE 83 OK 66 66 - 100 Peak 96 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 72 72 - 100 HG13 ILE 83 + HG13 ILE 83 OK 68 68 - 100 Reference assignment not found: HG3 PRO 12 - HG2 PRO 12 Peak 97 from cnoeabs.peaks (3.58, 1.92, 27.30 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 98 from cnoeabs.peaks (3.65, 1.92, 27.30 ppm; 3.26 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 83 + HG13 ILE 83 OK 53 53 100 100 2.6-3.1 3.8=65, 2.9/6913=45...(23) HA LYS 61 - HG2 PRO 12 far 0 63 0 - 6.0-9.2 HA LYS 61 - HG3 PRO 12 far 0 62 0 - 6.2-10.8 Violated in 0 structures by 0.00 A. Peak 99 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.9-5.8 6006=100, 6003/3.8=95...(6) H ASP 13 + HG3 PRO 12 OK 100 100 100 100 3.5-5.8 6003/3.8=95, 6006/1.8=89...(6) H GLY 78 - HG13 ILE 83 far 0 70 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 100 from cnoeabs.peaks (4.33, 1.92, 27.30 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA3 GLY 77 - HG13 ILE 83 far 0 39 0 - 8.7-9.7 HA TYR 70 - HG13 ILE 83 far 0 77 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 101 from cnoeabs.peaks (1.76, 1.92, 27.30 ppm; 2.86 A): 3 out of 9 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 75 75 100 100 2.5-2.7 3.0=90, 6910/6913=31...(25) HB2 GLU 81 - HG13 ILE 83 far 0 57 0 - 6.1-7.3 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 8.3-9.5 HB3 MET 59 - HG2 PRO 12 far 0 84 0 - 9.6-16.3 HB3 ARG 55 - HG2 PRO 52 far 0 64 0 - 9.6-12.6 HG3 ARG 140 - HG13 ILE 83 far 0 59 0 - 9.7-11.5 HB3 MET 59 - HG3 PRO 12 far 0 85 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 102 from cnoeabs.peaks (2.22, 1.92, 27.30 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 113 - HG13 ILE 83 far 0 51 0 - 6.6-8.5 HB2 MET 46 - HG2 PRO 52 far 0 51 0 - 7.0-9.1 HB2 GLU 28 - HG3 PRO 12 far 0 100 0 - 8.4-23.2 HB2 GLU 28 - HG2 PRO 12 far 0 100 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 103 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 71 71 - 100 HG2 PRO 52 + HG2 PRO 52 OK 68 68 - 100 Reference assignment not found: HG2 PRO 12 - HG3 PRO 12 Peak 104 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 73 73 - 100 HG2 PRO 52 + HG2 PRO 52 OK 65 65 - 100 Peak 105 from cnoeabs.peaks (3.58, 1.92, 27.30 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 106 from cnoeabs.peaks (3.65, 1.92, 27.30 ppm; 3.26 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 83 + HG13 ILE 83 OK 57 57 100 100 2.6-3.1 3.8=65, 2.9/6913=46...(23) HA LYS 61 - HG2 PRO 12 far 0 62 0 - 6.0-9.2 HA LYS 61 - HG3 PRO 12 far 0 63 0 - 6.2-10.8 Violated in 0 structures by 0.00 A. Peak 107 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 13 + HG3 PRO 12 OK 100 100 100 100 3.5-5.8 6003/3.8=95, 6006/1.8=89...(6) H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.9-5.8 6006=100, 6003/3.8=95...(6) H GLY 78 - HG13 ILE 83 far 0 75 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 108 from cnoeabs.peaks (8.35, 4.49, 53.68 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 109 from cnoeabs.peaks (4.49, 4.49, 53.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 13 + HA ASP 13 OK 100 100 - 100 Peak 110 from cnoeabs.peaks (2.52, 4.49, 53.68 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 16 - HA ASP 13 far 0 63 0 - 4.7-11.5 Violated in 0 structures by 0.00 A. Peak 111 from cnoeabs.peaks (2.68, 4.49, 53.68 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 16 - HA ASP 13 far 0 96 0 - 5.2-11.9 Violated in 0 structures by 0.00 A. Peak 112 from cnoeabs.peaks (8.14, 4.49, 53.68 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 14 + HA ASP 13 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 113 from cnoeabs.peaks (8.35, 2.52, 40.83 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.7-3.3 6011=100, 6012/1.8=81...(4) Violated in 0 structures by 0.00 A. Peak 114 from cnoeabs.peaks (4.49, 2.52, 40.83 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 14 - HB2 ASP 13 far 0 71 0 - 3.9-6.2 Violated in 0 structures by 0.00 A. Peak 115 from cnoeabs.peaks (2.52, 2.52, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB2 ASP 13 OK 100 100 - 100 Peak 116 from cnoeabs.peaks (2.68, 2.52, 40.83 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + HB2 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB2 ASP 13 far 0 96 0 - 3.6-12.9 Violated in 0 structures by 0.00 A. Peak 117 from cnoeabs.peaks (8.14, 2.52, 40.83 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: * H HIS 14 + HB2 ASP 13 OK 99 100 100 99 2.0-4.5 4.5=95, 4.6/6011=57, 122/1.8=34 Violated in 1 structures by 0.00 A. Peak 118 from cnoeabs.peaks (8.35, 2.68, 40.83 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.1-3.6 3.8=100 H ASP 13 - HB3 ASP 16 far 4 86 5 - 4.0-11.5 Violated in 0 structures by 0.00 A. Peak 119 from cnoeabs.peaks (4.49, 2.68, 40.83 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HA ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HA TYR 115 + HB3 TYR 115 OK 76 76 100 100 2.4-3.0 2.9=100 HA HIS 14 - HB3 ASP 13 far 0 71 0 - 4.4-6.3 HA HIS 14 - HB3 ASP 16 far 0 55 0 - 4.6-9.1 HA ASP 13 - HB3 ASP 16 far 0 86 0 - 5.2-11.9 HA SER 44 - HB3 TYR 115 far 0 67 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 120 from cnoeabs.peaks (2.52, 2.68, 40.83 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 13 + HB3 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 16 + HB3 ASP 16 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 ASP 16 - HB3 ASP 13 far 6 63 10 - 2.4-12.7 HB2 ASP 13 - HB3 ASP 16 far 0 86 0 - 3.6-12.9 Violated in 0 structures by 0.00 A. Peak 121 from cnoeabs.peaks (2.68, 2.68, 40.83 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 13 + HB3 ASP 13 OK 100 100 - 100 HB3 TYR 115 + HB3 TYR 115 OK 94 94 - 100 HB3 ASP 16 + HB3 ASP 16 OK 79 79 - 100 HB2 ASP 137 + HB2 ASP 137 OK 61 61 - 100 Peak 122 from cnoeabs.peaks (8.14, 2.68, 40.83 ppm; 4.15 A): 3 out of 4 assignments used, quality = 1.00: * H HIS 14 + HB3 ASP 13 OK 96 100 100 96 2.6-4.7 4.5=76, 117/1.8=68, 4.6/6012=50 H TYR 115 + HB3 TYR 115 OK 78 78 100 100 2.5-3.7 4.0=100 H SER 138 + HB2 ASP 137 OK 64 64 100 100 3.3-4.0 7778=95, 7779/1.8=94...(16) H HIS 14 - HB3 ASP 16 far 0 86 0 - 5.6-9.5 Violated in 0 structures by 0.00 A. Peak 124 from cnoeabs.peaks (4.52, 4.52, 55.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 14 + HA HIS 14 OK 100 100 - 100 Peak 125 from cnoeabs.peaks (2.93, 4.52, 55.94 ppm; 2.76 A increased from 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.6-2.9 130=100, 133/127=33...(5) HE3 LYS 61 - HA HIS 14 far 0 99 0 - 3.7-10.0 HE2 LYS 61 - HA HIS 14 far 0 99 0 - 3.8-10.5 Violated in 1 structures by 0.01 A. Peak 126 from cnoeabs.peaks (2.99, 4.52, 55.94 ppm; 3.13 A increased from 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 127 from cnoeabs.peaks (6.90, 4.52, 55.94 ppm; 3.56 A increased from 3.35 A): 1 out of 3 assignments used, quality = 0.96: * HD2 HIS 14 + HA HIS 14 OK 96 100 100 96 3.3-3.4 5501=85, 133/125=72 HZ PHE 23 - HA HIS 14 far 0 87 0 - 5.9-11.8 HE21 GLN 25 - HA HIS 14 far 0 100 0 - 9.3-17.3 Violated in 0 structures by 0.00 A. Peak 130 from cnoeabs.peaks (4.52, 2.93, 30.32 ppm; 2.65 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.6-2.9 125=100, 127/133=30...(5) HA ASP 13 - HB2 HIS 14 far 0 70 0 - 4.4-6.6 Violated in 3 structures by 0.02 A. Peak 131 from cnoeabs.peaks (2.93, 2.93, 30.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB2 HIS 14 OK 100 100 - 100 Peak 132 from cnoeabs.peaks (2.99, 2.93, 30.32 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB2 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 133 from cnoeabs.peaks (6.90, 2.93, 30.32 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HD2 HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.8-2.9 133=100, 127/130=49 HZ PHE 23 - HB2 HIS 14 far 0 86 0 - 4.7-11.6 HE21 GLN 25 - HB2 HIS 14 far 0 99 0 - 8.3-18.5 Violated in 0 structures by 0.00 A. Peak 136 from cnoeabs.peaks (4.52, 2.99, 30.32 ppm; 3.13 A increased from 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASP 13 - HB3 HIS 14 far 0 71 0 - 4.1-5.8 Violated in 0 structures by 0.00 A. Peak 137 from cnoeabs.peaks (2.93, 2.99, 30.32 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 61 - HB3 HIS 14 far 0 99 0 - 4.7-11.3 HE2 LYS 61 - HB3 HIS 14 far 0 99 0 - 5.8-11.0 Violated in 0 structures by 0.00 A. Peak 138 from cnoeabs.peaks (2.99, 2.99, 30.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB3 HIS 14 OK 100 100 - 100 Peak 139 from cnoeabs.peaks (6.90, 2.99, 30.32 ppm; 3.06 A): 0 out of 3 assignments used, quality = 0.00: ! HD2 HIS 14 - HB3 HIS 14 far 0 100 0 - 3.9-3.9 HZ PHE 23 - HB3 HIS 14 far 0 87 0 - 6.3-12.5 HE21 GLN 25 - HB3 HIS 14 far 0 100 0 - 7.2-18.1 Violated in 20 structures by 0.81 A. Peak 141 from cnoeabs.peaks (8.46, 3.75, 45.33 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: H GLY 15 + HA3 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 * H GLY 15 + HA2 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 142 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 * HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Peak 143 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Reference assignment not found: HA3 GLY 15 - HA2 GLY 15 Peak 144 from cnoeabs.peaks (8.10, 3.75, 45.33 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H ASP 16 + HA3 GLY 15 OK 100 100 100 100 2.2-3.6 3.5=100 * H ASP 16 + HA2 GLY 15 OK 100 100 100 100 2.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 145 from cnoeabs.peaks (8.46, 3.75, 45.33 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 15 + HA3 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 H GLY 15 + HA2 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 146 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Reference assignment not found: HA2 GLY 15 - HA3 GLY 15 Peak 147 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Peak 148 from cnoeabs.peaks (8.10, 3.75, 45.33 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 16 + HA3 GLY 15 OK 100 100 100 100 2.2-3.6 3.5=100 H ASP 16 + HA2 GLY 15 OK 100 100 100 100 2.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 149 from cnoeabs.peaks (8.10, 4.62, 53.91 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 87 + HA LEU 87 OK 58 58 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 150 from cnoeabs.peaks (4.62, 4.62, 53.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASP 16 + HA ASP 16 OK 100 100 - 100 HA ARG 124 + HA ARG 124 OK 80 80 - 100 HA LEU 87 + HA LEU 87 OK 70 70 - 100 Peak 151 from cnoeabs.peaks (2.55, 4.62, 53.91 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 16 + HA ASP 16 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASP 13 - HA ASP 16 far 0 63 0 - 4.7-12.0 Violated in 0 structures by 0.00 A. Peak 152 from cnoeabs.peaks (2.70, 4.62, 53.91 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 13 - HA ASP 16 far 0 96 0 - 5.2-11.8 HB3 GLU 120 - HA ARG 124 far 0 45 0 - 5.9-7.3 HB3 CYS 121 - HA ARG 124 far 0 74 0 - 7.9-8.4 HB2 ASN 84 - HA LEU 87 far 0 64 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 153 from cnoeabs.peaks (7.84, 4.62, 53.91 ppm; 3.31 A): 1 out of 6 assignments used, quality = 0.80: * H TRP 17 + HA ASP 16 OK 80 100 100 80 2.1-3.4 3.6=80 H LEU 26 - HA ASP 16 far 0 97 0 - 7.2-15.3 H ARG 55 - HA ASP 16 far 0 100 0 - 8.0-17.0 H TYR 27 - HA ASP 16 far 0 87 0 - 8.8-17.7 H TYR 119 - HA ARG 124 far 0 67 0 - 9.3-9.8 H GLY 94 - HA LEU 87 far 0 48 0 - 9.6-10.4 Violated in 1 structures by 0.00 A. Peak 154 from cnoeabs.peaks (8.10, 2.55, 40.90 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.1-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 155 from cnoeabs.peaks (4.62, 2.55, 40.90 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.4-3.0 3.0=100 HA HIS 10 - HB2 ASP 16 far 0 96 0 - 8.9-18.8 Violated in 0 structures by 0.00 A. Peak 156 from cnoeabs.peaks (2.55, 2.55, 40.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB2 ASP 16 OK 100 100 - 100 Peak 157 from cnoeabs.peaks (2.70, 2.55, 40.90 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + HB2 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB2 ASP 16 far 10 96 10 - 2.4-12.7 Violated in 0 structures by 0.00 A. Peak 159 from cnoeabs.peaks (8.10, 2.70, 40.90 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-4.0 4.0=100 H TYR 115 + HB3 TYR 115 OK 65 65 100 100 2.5-3.7 4.0=100 H ASP 16 - HB3 ASP 13 poor 17 86 20 - 3.8-10.7 Violated in 0 structures by 0.00 A. Peak 160 from cnoeabs.peaks (4.62, 2.70, 40.90 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 111 - HB3 TYR 115 far 0 78 0 - 4.2-7.3 HA ASP 16 - HB3 ASP 13 far 0 86 0 - 5.2-11.8 HA HIS 10 - HB3 ASP 13 far 0 79 0 - 6.6-9.2 HA ASN 139 - HB2 ASP 137 far 0 41 0 - 7.6-8.4 HA HIS 10 - HB3 ASP 16 far 0 96 0 - 8.1-18.5 HG1 THR 110 - HB3 TYR 115 far 0 78 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 161 from cnoeabs.peaks (2.55, 2.70, 40.90 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 16 + HB3 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 13 + HB3 ASP 13 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 ASP 16 - HB3 ASP 13 far 9 86 10 - 2.4-12.7 HB2 ASP 13 - HB3 ASP 16 far 0 63 0 - 3.6-12.9 Violated in 0 structures by 0.00 A. Peak 162 from cnoeabs.peaks (2.70, 2.70, 40.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 16 + HB3 ASP 16 OK 100 100 - 100 HB3 TYR 115 + HB3 TYR 115 OK 93 93 - 100 HB3 ASP 13 + HB3 ASP 13 OK 79 79 - 100 HB2 ASP 137 + HB2 ASP 137 OK 68 68 - 100 Peak 165 from cnoeabs.peaks (4.81, 4.81, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HA TRP 17 OK 100 100 - 100 Peak 175 from cnoeabs.peaks (4.81, 3.15, 30.04 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 17 + HB2 TRP 17 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 54 - HB2 TRP 17 far 0 93 0 - 8.0-20.0 Violated in 0 structures by 0.00 A. Peak 176 from cnoeabs.peaks (3.15, 3.15, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HB2 TRP 17 OK 100 100 - 100 Peak 177 from cnoeabs.peaks (3.29, 3.15, 30.04 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB2 TRP 17 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 186 from cnoeabs.peaks (3.15, 3.29, 30.04 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 17 + HB3 TRP 17 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 55 - HB3 TRP 17 far 0 65 0 - 7.6-16.3 Violated in 0 structures by 0.00 A. Peak 187 from cnoeabs.peaks (3.29, 3.29, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB3 TRP 17 OK 100 100 - 100 Peak 194 from cnoeabs.peaks (1.14, 1.14, 21.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 18 + QG2 THR 18 OK 100 100 - 100 QG2 THR 92 + QG2 THR 92 OK 30 30 - 100 Peak 195 from cnoeabs.peaks (4.04, 4.04, 58.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 25 + HA GLN 25 OK 100 100 - 100 Peak 196 from cnoeabs.peaks (2.17, 4.04, 58.58 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 29 - HA GLN 25 far 0 98 0 - 4.9-5.8 Violated in 0 structures by 0.00 A. Peak 197 from cnoeabs.peaks (2.10, 4.04, 58.58 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 26 - HA GLN 25 far 0 76 0 - 5.6-5.7 HB3 GLN 62 - HA GLN 25 far 0 65 0 - 6.3-8.0 HB3 LYS 36 - HA GLN 25 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 198 from cnoeabs.peaks (2.38, 4.04, 58.58 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 25 + HA GLN 25 OK 98 100 100 98 2.6-3.8 3.9=92, 3.5/201=43...(8) HG3 GLN 25 + HA GLN 25 OK 90 92 100 98 2.5-3.6 3.9=92, 3.5/201=43...(9) HG3 MET 11 - HA GLN 25 far 0 97 0 - 8.9-21.7 Violated in 0 structures by 0.00 A. Peak 199 from cnoeabs.peaks (2.40, 4.04, 58.58 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 25 + HA GLN 25 OK 98 100 100 98 2.5-3.6 3.9=90, 3.5/201=43...(9) HG2 GLN 25 + HA GLN 25 OK 91 93 100 98 2.6-3.8 3.9=90, 3.5/201=43...(8) HG3 MET 11 - HA GLN 25 far 0 68 0 - 8.9-21.7 HG2 MET 68 - HA GLN 25 far 0 60 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 200 from cnoeabs.peaks (6.89, 4.04, 58.58 ppm; 4.83 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 25 + HA GLN 25 OK 100 100 100 100 3.1-5.3 6059=92, 1.7/201=91...(9) H LEU 29 + HA GLN 25 OK 87 89 100 98 4.8-5.3 6113/11460=63...(10) HE21 GLN 22 - HA GLN 25 far 0 99 0 - 6.9-9.8 HZ PHE 23 - HA GLN 25 far 0 95 0 - 7.5-10.2 HD2 HIS 14 - HA GLN 25 far 0 100 0 - 9.0-19.9 Violated in 0 structures by 0.00 A. Peak 201 from cnoeabs.peaks (7.50, 4.04, 58.58 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.95: * HE22 GLN 25 + HA GLN 25 OK 95 100 100 95 2.5-4.3 1.7/6059=61, 6066=55...(7) HE22 GLN 62 - HA GLN 25 far 0 68 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 202 from cnoeabs.peaks (7.83, 4.04, 58.58 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 26 + HA GLN 25 OK 100 100 100 100 3.6-3.6 3.6=100 H TYR 27 + HA GLN 25 OK 87 99 100 88 3.8-4.4 3.1/11460=52...(14) H TRP 17 - HA GLN 25 far 0 97 0 - 7.3-14.5 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (4.04, 2.17, 28.45 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HA LEU 26 - HB2 GLN 25 poor 20 63 35 90 3.9-5.6 2.9/10916=18, 227/2.9=17...(23) HA VAL 63 - HB2 GLN 25 far 0 89 0 - 5.4-7.1 HA LYS 24 - HB2 GLN 25 far 0 89 0 - 5.6-6.0 HA GLU 81 - HB3 LYS 86 far 0 56 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 204 from cnoeabs.peaks (2.17, 2.17, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HB2 GLN 25 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 68 68 - 100 Peak 205 from cnoeabs.peaks (2.10, 2.17, 28.45 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 26 - HB2 GLN 25 far 0 76 0 - 4.3-6.0 HB3 GLN 62 - HB2 GLN 25 far 0 65 0 - 5.5-6.7 HB3 GLU 142 - HB3 LYS 86 far 0 78 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 206 from cnoeabs.peaks (2.38, 2.17, 28.45 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 92 92 100 100 2.2-3.0 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 100 0 - 9.0-12.7 HG3 MET 59 - HB2 GLN 25 far 0 100 0 - 9.4-13.1 HG3 MET 11 - HB2 GLN 25 far 0 97 0 - 9.5-20.8 HB ILE 91 - HB3 LYS 86 far 0 78 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 207 from cnoeabs.peaks (2.40, 2.17, 28.45 ppm; 3.62 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 93 93 100 100 2.2-2.8 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 87 0 - 9.0-12.7 HG2 MET 68 - HB2 GLN 25 far 0 60 0 - 9.1-11.2 HG3 MET 59 - HB2 GLN 25 far 0 93 0 - 9.4-13.1 HG3 MET 11 - HB2 GLN 25 far 0 68 0 - 9.5-20.8 HB ILE 91 - HB3 LYS 86 far 0 68 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 210 from cnoeabs.peaks (7.83, 2.17, 28.45 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 26 + HB2 GLN 25 OK 100 100 100 100 2.1-3.8 4.6=100 H TYR 27 + HB2 GLN 25 OK 32 99 35 93 4.5-5.6 ~11460=36, 202/2.9=36...(14) H TRP 17 - HB2 GLN 25 far 0 97 0 - 6.2-12.4 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (4.04, 2.10, 28.45 ppm; 3.74 A): 3 out of 6 assignments used, quality = 1.00: * HA GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 PRO 118 + HG2 PRO 118 OK 45 45 100 100 2.3-3.0 2.3=100 HA LEU 26 + HB3 GLN 25 OK 33 63 60 88 4.2-5.5 2.9/6075=26, 227/2.9=17...(22) HA LYS 24 - HB3 GLN 25 far 0 89 0 - 5.5-5.9 HA VAL 63 - HB3 GLN 25 far 0 89 0 - 5.9-6.6 HA LYS 123 - HG2 PRO 118 far 0 42 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 212 from cnoeabs.peaks (2.17, 2.10, 28.45 ppm; 2.65 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 118 + HG2 PRO 118 OK 33 33 100 100 1.8-1.8 1.8=100 HB2 MET 46 - HG2 PRO 118 far 0 35 0 - 3.4-5.2 HG LEU 29 - HB3 GLN 25 far 0 98 0 - 5.5-6.8 HB2 MET 113 - HG2 PRO 118 far 0 35 0 - 8.5-10.5 HG2 PRO 129 - HG2 PRO 118 far 0 62 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 213 from cnoeabs.peaks (2.10, 2.10, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 25 + HB3 GLN 25 OK 100 100 - 100 HG2 PRO 118 + HG2 PRO 118 OK 63 63 - 100 Peak 214 from cnoeabs.peaks (2.38, 2.10, 28.45 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 92 92 100 100 2.3-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 far 0 67 0 - 6.1-7.2 HG3 MET 11 - HB3 GLN 25 far 0 97 0 - 7.8-20.2 HG2 MET 59 - HB3 GLN 25 far 0 100 0 - 9.6-13.0 HG3 MET 59 - HB3 GLN 25 far 0 100 0 - 9.7-13.4 HB2 GLN 47 - HG2 PRO 118 far 0 35 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 215 from cnoeabs.peaks (2.40, 2.10, 28.45 ppm; 3.54 A): 3 out of 10 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLN 25 + HB3 GLN 25 OK 93 93 100 100 2.2-2.9 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 53 53 100 100 2.3-3.0 2.3=100 QE MET 46 - HG2 PRO 118 poor 14 55 25 - 3.9-5.0 HG2 MET 46 - HG2 PRO 118 far 0 59 0 - 6.1-7.2 HG3 MET 11 - HB3 GLN 25 far 0 68 0 - 7.8-20.2 HG2 MET 59 - HB3 GLN 25 far 0 87 0 - 9.6-13.0 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.7-10.8 HG3 MET 59 - HB3 GLN 25 far 0 93 0 - 9.7-13.4 HG3 GLN 47 - HG2 PRO 118 far 0 42 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (7.83, 2.10, 28.45 ppm; 4.39 A): 3 out of 5 assignments used, quality = 1.00: * H LEU 26 + HB3 GLN 25 OK 100 100 100 100 2.1-3.7 4.6=85, 8367/9867=45...(23) H TYR 27 + HB3 GLN 25 OK 58 99 65 91 4.5-5.5 202/2.9=33, ~11460=32...(15) H TYR 119 + HG2 PRO 118 OK 31 35 100 88 1.9-3.9 7465=34, 7466/1.8=33...(8) H TRP 17 - HB3 GLN 25 far 0 97 0 - 7.5-12.5 H SER 44 - HG2 PRO 118 far 0 61 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (4.04, 2.38, 33.89 ppm; 4.15 A): 4 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.6-3.8 3.9=100 HA GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.5-3.6 3.9=100 HA LEU 26 + HG3 GLN 25 OK 37 41 95 94 3.2-5.1 4.8/198=21, 9775=20...(25) HA LEU 26 + HG2 GLN 25 OK 29 63 50 94 3.9-5.6 4.8/198=22, 9775/1.8=18...(24) HA VAL 63 - HG2 GLN 25 far 0 89 0 - 4.8-7.1 HA VAL 63 - HG3 GLN 25 far 0 62 0 - 5.6-6.9 HA LYS 24 - HG3 GLN 25 far 0 62 0 - 6.9-7.8 HA LYS 24 - HG2 GLN 25 far 0 89 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 220 from cnoeabs.peaks (2.17, 2.38, 33.89 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.2-3.0 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 73 0 - 4.3-6.2 HG LEU 29 - HG2 GLN 25 far 0 98 0 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 221 from cnoeabs.peaks (2.10, 2.38, 33.89 ppm; 3.63 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.3-3.0 2.9=100 HB3 GLN 62 - HG2 GLN 25 far 10 65 15 - 3.4-6.2 HB3 GLN 62 - HG3 GLN 25 far 0 43 0 - 4.8-6.2 HB2 LEU 26 - HG3 GLN 25 far 0 51 0 - 4.9-6.3 HB2 LEU 26 - HG2 GLN 25 far 0 76 0 - 5.3-6.8 HB3 LYS 61 - HG2 GLN 25 far 0 78 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 222 from cnoeabs.peaks (2.38, 2.38, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 25 + HG2 GLN 25 OK 100 100 - 100 HG3 GLN 25 + HG3 GLN 25 OK 65 65 - 100 Peak 223 from cnoeabs.peaks (2.40, 2.38, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: HG2 GLN 25 + HG2 GLN 25 OK 93 93 - 100 HG3 GLN 25 + HG3 GLN 25 OK 77 77 - 100 Reference assignment not found: HG3 GLN 25 - HG2 GLN 25 Peak 226 from cnoeabs.peaks (7.83, 2.38, 33.89 ppm; 6.74 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 26 + HG2 GLN 25 OK 100 100 100 100 3.4-4.6 218/2.9=53, 10895/4.9=52...(28) H TYR 27 + HG2 GLN 25 OK 95 99 100 96 5.1-6.9 202/3.9=46, 10895/4.9=37...(10) H LEU 26 + HG3 GLN 25 OK 77 77 100 100 3.0-4.4 218/2.9=53, 10895/4.9=52...(30) H TYR 27 + HG3 GLN 25 OK 73 74 100 97 4.8-6.3 3.6/9775=49, 202/3.9=46...(12) H TRP 17 - HG2 GLN 25 far 0 96 0 - 8.6-14.1 H TRP 17 - HG3 GLN 25 far 0 71 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 227 from cnoeabs.peaks (4.04, 2.40, 33.89 ppm; 4.23 A): 4 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.5-3.6 3.9=100 HA GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.6-3.8 3.9=100 HA LEU 26 + HG3 GLN 25 OK 57 63 95 96 3.2-5.1 4.8/199=23, 9775=23...(25) HA LEU 26 + HG2 GLN 25 OK 25 44 60 94 3.9-5.6 4.8/199=22, 9775/1.8=19...(24) HA VAL 63 - HG2 GLN 25 far 7 65 10 - 4.8-7.1 HA VAL 63 - HG3 GLN 25 far 0 89 0 - 5.6-6.9 HA LYS 24 - HG3 GLN 25 far 0 89 0 - 6.9-7.8 HA LYS 24 - HG2 GLN 25 far 0 65 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 228 from cnoeabs.peaks (2.17, 2.40, 33.89 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.2-2.8 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 98 0 - 4.3-6.2 HG LEU 29 - HG2 GLN 25 far 0 76 0 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 229 from cnoeabs.peaks (2.10, 2.40, 33.89 ppm; 3.53 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.2-2.9 2.9=100 HB3 GLN 62 - HG2 GLN 25 far 5 46 10 - 3.4-6.2 HB3 GLN 62 - HG3 GLN 25 far 0 65 0 - 4.8-6.2 HB2 LEU 26 - HG3 GLN 25 far 0 76 0 - 4.9-6.3 HB2 LEU 26 - HG2 GLN 25 far 0 54 0 - 5.3-6.8 HB3 LYS 61 - HG2 GLN 25 far 0 56 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 230 from cnoeabs.peaks (2.38, 2.40, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: HG3 GLN 25 + HG3 GLN 25 OK 92 92 - 100 HG2 GLN 25 + HG2 GLN 25 OK 81 81 - 100 Reference assignment not found: HG2 GLN 25 - HG3 GLN 25 Peak 231 from cnoeabs.peaks (2.40, 2.40, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 25 + HG3 GLN 25 OK 100 100 - 100 HG2 GLN 25 + HG2 GLN 25 OK 70 70 - 100 Peak 234 from cnoeabs.peaks (7.83, 2.40, 33.89 ppm; 5.35 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 26 + HG3 GLN 25 OK 100 100 100 100 3.0-4.4 2.9/9775=52, 218/2.9=45...(30) H TYR 27 + HG3 GLN 25 OK 89 99 95 95 4.8-6.3 3.6/9775=48, 202/3.9=37...(12) H LEU 26 + HG2 GLN 25 OK 81 81 100 100 3.4-4.6 218/2.9=45, 3.6/199=41...(28) H TYR 27 + HG2 GLN 25 OK 28 78 40 90 5.1-6.9 202/3.9=37, 10895/4.9=27...(10) H TRP 17 - HG2 GLN 25 far 0 74 0 - 8.6-14.1 H TRP 17 - HG3 GLN 25 far 0 97 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 235 from cnoeabs.peaks (7.83, 4.07, 57.28 ppm; 4.32 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 26 + HA LEU 26 OK 100 100 100 100 2.8-2.8 2.9=100 H TYR 27 + HA LEU 26 OK 99 99 100 100 3.4-3.5 3.6=100 H ALA 135 + HA LEU 132 OK 47 48 100 100 3.4-3.4 2.9/4586=82, 7728=58...(16) Violated in 0 structures by 0.00 A. Peak 236 from cnoeabs.peaks (4.07, 4.07, 57.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HA LEU 26 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 99 99 - 100 HA LEU 132 + HA LEU 132 OK 76 76 - 100 Peak 237 from cnoeabs.peaks (2.07, 4.07, 57.28 ppm; 3.69 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + HA LEU 26 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLN 25 + HA LEU 26 OK 31 76 45 90 4.2-5.5 2.9/9775=29, 6075/2.9=19...(23) HB2 GLU 131 - HA LEU 132 poor 13 67 20 - 3.8-5.5 HG2 PRO 33 - HA LYS 34 far 0 64 0 - 4.6-4.8 HA ARG 35 - HA LYS 34 far 0 90 0 - 4.7-4.8 HG3 PRO 33 - HA LYS 34 far 0 88 0 - 6.1-6.3 HB3 LYS 36 - HA LYS 34 far 0 85 0 - 6.6-7.0 HA ARG 35 - HA LEU 26 far 0 92 0 - 6.7-8.4 HB2 PRO 129 - HA LEU 132 far 0 77 0 - 7.5-7.7 HB3 LYS 36 - HA LEU 26 far 0 87 0 - 7.8-9.2 HB3 GLN 62 - HA LEU 26 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 238 from cnoeabs.peaks (1.64, 4.07, 57.28 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.6-2.7 3.0=100 HG3 LYS 34 + HA LYS 34 OK 98 98 100 100 3.9-4.0 1.8/486=82, 4.0=80...(28) HG13 ILE 136 - HA LEU 132 far 0 61 0 - 6.2-6.5 HD2 LYS 24 - HA LEU 26 far 0 99 0 - 7.1-9.6 HB3 LEU 64 - HA LEU 26 far 0 85 0 - 8.3-8.7 HB2 MET 68 - HA LEU 26 far 0 68 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 239 from cnoeabs.peaks (1.69, 4.07, 57.28 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HB2 LEU 95 - HA LEU 26 far 0 76 0 - 7.3-7.7 HB3 LEU 95 - HA LEU 26 far 0 93 0 - 8.5-9.1 HB2 MET 68 - HA LEU 26 far 0 65 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 240 from cnoeabs.peaks (1.18, 4.07, 57.28 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 26 + HA LEU 26 OK 100 100 100 100 3.1-3.6 268=100, 2.1/276=65...(25) HG12 ILE 56 - HA LEU 26 far 0 78 0 - 6.3-8.1 HG13 ILE 56 - HA LEU 26 far 0 81 0 - 6.8-8.1 QD1 LEU 69 - HA LEU 26 far 0 95 0 - 8.5-9.0 QD1 LEU 26 - HA LYS 34 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 241 from cnoeabs.peaks (1.08, 4.07, 57.28 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.7-1.8 3.8=100 HG2 ARG 35 - HA LEU 26 far 0 100 0 - 5.1-7.8 HG2 ARG 35 - HA LYS 34 far 0 99 0 - 5.1-7.7 QG2 VAL 53 - HA LEU 26 far 0 81 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 242 from cnoeabs.peaks (7.82, 4.07, 57.28 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 27 + HA LEU 26 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 26 + HA LEU 26 OK 99 99 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 243 from cnoeabs.peaks (7.83, 2.07, 41.95 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.4 3.9=100 H TYR 27 + HB2 LEU 26 OK 99 99 100 100 2.7-3.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 244 from cnoeabs.peaks (4.07, 2.07, 41.95 ppm; 5.11 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HB2 LEU 26 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 24 + HB2 LEU 26 OK 61 97 100 63 5.0-5.5 11347/4.6=50...(4) HA GLN 25 + HB2 LEU 26 OK 54 63 90 95 5.6-5.7 3.6/6081=34, ~211=17...(23) Violated in 0 structures by 0.00 A. Peak 245 from cnoeabs.peaks (2.07, 2.07, 41.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 26 + HB2 LEU 26 OK 100 100 - 100 Peak 246 from cnoeabs.peaks (1.64, 2.07, 41.95 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 24 - HB2 LEU 26 far 0 99 0 - 6.7-8.9 HB3 LEU 64 - HB2 LEU 26 far 0 85 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 247 from cnoeabs.peaks (1.69, 2.07, 41.95 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 LEU 95 - HB2 LEU 26 far 0 76 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 248 from cnoeabs.peaks (1.18, 2.07, 41.95 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.6-2.9 3.2=100 HG12 ILE 56 + HB2 LEU 26 OK 23 78 30 100 5.0-6.5 ~10911=70, ~10595=66...(35) HG13 ILE 56 - HB2 LEU 26 poor 16 81 20 - 5.1-6.6 Violated in 0 structures by 0.00 A. Peak 249 from cnoeabs.peaks (1.08, 2.07, 41.95 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.9-3.1 3.1=100 HG2 ARG 35 - HB2 LEU 26 far 0 100 0 - 6.3-8.7 QG2 VAL 53 - HB2 LEU 26 far 0 81 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 250 from cnoeabs.peaks (7.82, 2.07, 41.95 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 27 + HB2 LEU 26 OK 100 100 100 100 2.7-3.2 4.6=100 H LEU 26 + HB2 LEU 26 OK 99 99 100 100 2.2-2.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 251 from cnoeabs.peaks (7.83, 1.64, 41.95 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 26 + HB3 LEU 26 OK 100 100 100 100 3.5-3.6 3.9=100 H TYR 27 + HB3 LEU 26 OK 97 99 100 98 3.5-3.8 4.6=78, 6090/1.8=37...(15) H LEU 26 - HB3 LEU 64 far 0 53 0 - 8.8-9.3 H THR 110 - HB3 LEU 64 far 0 52 0 - 9.3-10.2 H SER 44 - HB3 LEU 26 far 0 97 0 - 9.9-10.6 H ARG 55 - HB3 LEU 64 far 0 46 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 252 from cnoeabs.peaks (4.07, 1.64, 41.95 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.6-2.7 3.0=100 HA LYS 24 - HB3 LEU 26 far 0 97 0 - 6.1-6.8 HA GLN 25 - HB3 LEU 26 far 0 63 0 - 6.5-6.6 HA LEU 26 - HB3 LEU 64 far 0 53 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 253 from cnoeabs.peaks (2.07, 1.64, 41.95 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 25 - HB3 LEU 26 far 0 76 0 - 5.5-7.2 HB3 LYS 36 - HB3 LEU 26 far 0 87 0 - 6.2-7.9 HA ARG 35 - HB3 LEU 26 far 0 92 0 - 6.5-8.1 HB3 GLN 62 - HB3 LEU 64 far 0 52 0 - 7.7-8.1 HB3 GLN 25 - HB3 LEU 64 far 0 33 0 - 8.3-9.6 HB VAL 53 - HB3 LEU 26 far 0 71 0 - 8.5-9.5 HB2 LEU 26 - HB3 LEU 64 far 0 53 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 254 from cnoeabs.peaks (1.64, 1.64, 41.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 26 + HB3 LEU 26 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 39 39 - 100 Peak 255 from cnoeabs.peaks (1.69, 1.64, 41.95 ppm; 4.11 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 95 - HB3 LEU 64 far 0 33 0 - 6.2-7.1 HB3 LEU 95 - HB3 LEU 64 far 0 45 0 - 6.3-7.4 HG LEU 97 - HB3 LEU 64 far 0 52 0 - 6.4-7.8 HB ILE 58 - HB3 LEU 64 far 0 47 0 - 6.8-7.1 HG LEU 26 - HB3 LEU 64 far 0 53 0 - 6.9-8.0 HB2 LEU 95 - HB3 LEU 26 far 0 76 0 - 9.2-9.7 HB2 MET 68 - HB3 LEU 64 far 0 28 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 256 from cnoeabs.peaks (1.18, 1.64, 41.95 ppm; 3.78 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.9-2.2 3.2=100 QD1 LEU 69 - HB3 LEU 64 far 0 46 0 - 5.2-5.7 HG12 ILE 56 - HB3 LEU 26 far 0 78 0 - 5.4-7.3 HG13 ILE 56 - HB3 LEU 26 far 0 81 0 - 5.6-7.0 QD1 LEU 26 - HB3 LEU 64 far 0 53 0 - 5.8-6.6 HG12 ILE 56 - HB3 LEU 64 far 0 35 0 - 6.0-8.1 HG13 ILE 56 - HB3 LEU 64 far 0 36 0 - 6.3-7.5 QG2 THR 92 - HB3 LEU 64 far 0 31 0 - 6.5-7.5 HB3 LEU 108 - HB3 LEU 64 far 0 51 0 - 8.1-9.1 QD1 LEU 69 - HB3 LEU 26 far 0 95 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 257 from cnoeabs.peaks (1.08, 1.64, 41.95 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.7-3.0 3.1=100 QD2 LEU 26 - HB3 LEU 64 far 0 53 0 - 5.0-5.3 HG2 ARG 35 - HB3 LEU 26 far 0 100 0 - 5.2-7.7 QG2 VAL 53 - HB3 LEU 26 far 0 81 0 - 7.0-8.8 QG2 VAL 53 - HB3 LEU 64 far 0 36 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 258 from cnoeabs.peaks (7.82, 1.64, 41.95 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: H LEU 26 + HB3 LEU 26 OK 99 99 100 100 3.5-3.6 3.9=100 * H TYR 27 + HB3 LEU 26 OK 98 100 100 98 3.5-3.8 4.6=78, 6090/1.8=37...(15) H LEU 26 - HB3 LEU 64 far 0 51 0 - 8.8-9.3 H THR 110 - HB3 LEU 64 far 0 52 0 - 9.3-10.2 H SER 44 - HB3 LEU 26 far 0 100 0 - 9.9-10.6 H ARG 55 - HB3 LEU 64 far 0 37 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 259 from cnoeabs.peaks (7.83, 1.69, 26.81 ppm; 5.39 A): 3 out of 6 assignments used, quality = 1.00: * H LEU 26 + HG LEU 26 OK 100 100 100 100 2.7-3.1 5.3=100 H TYR 27 + HG LEU 26 OK 99 99 100 100 4.8-5.1 3.9/6083=84, 6091/3.0=50...(15) H GLY 94 + HG LEU 97 OK 75 78 100 96 5.4-5.9 7112/10140=49, ~9034=46...(12) H ALA 135 - HG3 ARG 141 far 0 41 0 - 9.0-11.7 H ARG 55 - HG LEU 26 far 0 95 0 - 9.4-10.5 H TRP 17 - HG LEU 26 far 0 97 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 260 from cnoeabs.peaks (4.07, 1.69, 26.81 ppm; 5.34 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HA GLN 25 - HG LEU 26 far 0 63 0 - 6.1-6.7 HA LYS 24 - HG LEU 26 far 0 97 0 - 6.7-7.2 HA GLU 90 - HG LEU 97 far 0 88 0 - 8.2-8.8 HA VAL 53 - HG LEU 26 far 0 98 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 261 from cnoeabs.peaks (2.07, 1.69, 26.81 ppm; 4.06 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLN 25 + HG LEU 26 OK 40 76 65 81 3.9-5.9 4.6/6083=45, 277/2.1=24...(11) HB3 GLU 142 - HG3 ARG 141 far 0 43 0 - 4.7-8.2 HG2 PRO 98 - HG LEU 97 far 0 53 0 - 6.8-7.2 HB VAL 53 - HG LEU 26 far 0 71 0 - 7.4-9.0 HG3 PRO 98 - HG LEU 97 far 0 78 0 - 7.4-7.8 HB3 GLN 62 - HG LEU 97 far 0 89 0 - 7.8-9.3 HB3 LYS 36 - HG LEU 26 far 0 87 0 - 8.7-10.8 HB3 GLN 62 - HG LEU 26 far 0 100 0 - 9.1-9.7 HA ARG 35 - HG LEU 26 far 0 92 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 262 from cnoeabs.peaks (1.64, 1.69, 26.81 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 ARG 141 + HG3 ARG 141 OK 34 34 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG3 ARG 141 far 0 51 0 - 4.7-8.1 HG3 ARG 144 - HG3 ARG 141 far 0 51 0 - 4.7-13.4 HG LEU 108 - HG LEU 97 far 0 51 0 - 5.9-7.0 HB3 LEU 64 - HG LEU 97 far 0 71 0 - 6.4-7.8 HB2 MET 68 - HG LEU 97 far 0 55 0 - 6.5-6.9 HD3 LYS 93 - HG LEU 97 far 0 78 0 - 6.8-8.5 HB3 LEU 64 - HG LEU 26 far 0 85 0 - 6.9-8.0 HD2 LYS 24 - HG LEU 26 far 0 99 0 - 7.6-10.5 HB2 PRO 57 - HG LEU 97 far 0 80 0 - 8.9-10.0 HB2 PRO 57 - HG LEU 26 far 0 93 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 263 from cnoeabs.peaks (1.69, 1.69, 26.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 26 + HG LEU 26 OK 100 100 - 100 HG LEU 97 + HG LEU 97 OK 89 89 - 100 HG3 ARG 141 + HG3 ARG 141 OK 66 66 - 100 Peak 264 from cnoeabs.peaks (1.18, 1.69, 26.81 ppm; 3.39 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 + HG LEU 97 OK 58 58 100 100 2.8-3.1 9130/2.1=52...(41) HG12 ILE 56 - HG LEU 26 poor 16 78 20 - 3.3-4.7 HG13 ILE 56 - HG LEU 26 far 4 81 5 - 3.7-4.9 QD1 LEU 69 - HG LEU 97 far 0 81 0 - 4.3-4.7 HB3 LEU 108 - HG LEU 97 far 0 87 0 - 7.3-8.0 HB2 LEU 72 - HG LEU 97 far 0 81 0 - 8.6-9.0 QD1 LEU 69 - HG LEU 26 far 0 95 0 - 9.0-9.6 QD1 LEU 26 - HG LEU 97 far 0 90 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 265 from cnoeabs.peaks (1.08, 1.69, 26.81 ppm; 3.01 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 26 far 0 81 0 - 6.3-8.1 QD2 LEU 26 - HG LEU 97 far 0 90 0 - 7.8-8.7 HG2 ARG 35 - HG LEU 26 far 0 100 0 - 7.9-10.4 HG13 ILE 91 - HG LEU 97 far 0 53 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 266 from cnoeabs.peaks (7.82, 1.69, 26.81 ppm; 5.42 A): 3 out of 5 assignments used, quality = 1.00: * H TYR 27 + HG LEU 26 OK 100 100 100 100 4.8-5.1 3.9/6083=85, 6091/3.0=51...(15) H LEU 26 + HG LEU 26 OK 99 99 100 100 2.7-3.1 5.3=100 H GLY 94 + HG LEU 97 OK 84 87 100 97 5.4-5.9 7110/10140=54, ~9034=46...(12) H ARG 55 - HG LEU 26 far 0 83 0 - 9.4-10.5 H TRP 17 - HG LEU 26 far 0 87 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 267 from cnoeabs.peaks (7.83, 1.18, 24.43 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 26 + QD1 LEU 26 OK 100 100 100 100 4.1-4.2 4.8=100 H TYR 27 + QD1 LEU 26 OK 99 99 100 100 4.8-5.1 3.6/268=80, 3.9/6084=67...(15) H ARG 55 - QD1 LEU 26 far 0 95 0 - 7.3-8.5 H SER 44 - QD1 LEU 26 far 0 97 0 - 7.6-8.2 H GLY 94 - HG2 LYS 76 far 0 48 0 - 7.8-8.8 H TRP 17 - QD1 LEU 26 far 0 97 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 268 from cnoeabs.peaks (4.07, 1.18, 24.43 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 26 + QD1 LEU 26 OK 100 100 100 100 3.1-3.6 240=99, 276/2.1=64...(25) HA GLU 90 - HG2 LYS 76 far 0 56 0 - 6.7-7.7 HA GLN 25 - QD1 LEU 26 far 0 63 0 - 6.8-7.0 HA VAL 53 - QD1 LEU 26 far 0 98 0 - 6.8-7.7 HA LYS 24 - QD1 LEU 26 far 0 97 0 - 6.8-7.5 HA PRO 52 - QD1 LEU 26 far 0 65 0 - 9.0-9.7 HA LYS 34 - QD1 LEU 26 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 269 from cnoeabs.peaks (2.07, 1.18, 24.43 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.6-2.9 3.2=100 HB3 GLN 25 - QD1 LEU 26 far 0 76 0 - 5.3-6.8 HB VAL 53 - QD1 LEU 26 far 0 71 0 - 5.5-6.1 HA ARG 35 - QD1 LEU 26 far 0 92 0 - 6.6-7.8 HB3 LYS 36 - QD1 LEU 26 far 0 87 0 - 6.9-8.3 HB3 GLN 62 - QD1 LEU 26 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 270 from cnoeabs.peaks (1.64, 1.18, 24.43 ppm; 3.73 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.2 3.2=100 HB2 LEU 87 - HG2 LYS 76 far 4 41 10 - 4.2-6.9 HB3 LEU 64 - QD1 LEU 26 far 0 85 0 - 5.8-6.6 HB2 PRO 57 - QD1 LEU 26 far 0 93 0 - 7.5-8.5 HD2 LYS 24 - QD1 LEU 26 far 0 99 0 - 8.2-10.2 HB2 MET 68 - QD1 LEU 26 far 0 68 0 - 8.3-8.9 HB2 LYS 114 - QD1 LEU 26 far 0 92 0 - 8.8-10.0 HB2 MET 68 - HG2 LYS 76 far 0 32 0 - 9.0-9.5 HG2 ARG 124 - HG2 LYS 76 far 0 31 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 271 from cnoeabs.peaks (1.69, 1.18, 24.43 ppm; 3.18 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 85 - HG2 LYS 76 far 0 52 0 - 6.9-7.9 HB2 LEU 95 - QD1 LEU 26 far 0 76 0 - 7.4-7.7 HB VAL 71 - HG2 LYS 76 far 0 37 0 - 7.7-7.9 HG2 ARG 89 - HG2 LYS 76 far 0 37 0 - 8.0-10.4 HB2 MET 68 - QD1 LEU 26 far 0 65 0 - 8.3-8.9 HB3 LEU 95 - QD1 LEU 26 far 0 93 0 - 8.5-8.9 HB2 MET 68 - HG2 LYS 76 far 0 31 0 - 9.0-9.5 HB ILE 58 - QD1 LEU 26 far 0 96 0 - 9.5-10.2 HG2 ARG 124 - HG2 LYS 76 far 0 32 0 - 9.5-10.9 HB VAL 71 - QD1 LEU 26 far 0 76 0 - 9.6-10.3 HG LEU 97 - QD1 LEU 26 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 272 from cnoeabs.peaks (1.18, 1.18, 24.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 26 + QD1 LEU 26 OK 100 100 - 100 HG2 LYS 76 + HG2 LYS 76 OK 48 48 - 100 Peak 273 from cnoeabs.peaks (1.08, 1.18, 24.43 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 26 far 0 81 0 - 4.4-5.6 HG13 ILE 91 - HG2 LYS 76 far 0 31 0 - 4.6-5.4 HG2 ARG 35 - QD1 LEU 26 far 0 100 0 - 5.8-8.2 Violated in 0 structures by 0.00 A. Peak 274 from cnoeabs.peaks (7.82, 1.18, 24.43 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: * H TYR 27 + QD1 LEU 26 OK 100 100 100 100 4.8-5.1 3.6/268=80, 3.9/6084=67...(15) H LEU 26 + QD1 LEU 26 OK 99 99 100 100 4.1-4.2 4.8=100 H ARG 55 - QD1 LEU 26 far 0 83 0 - 7.3-8.5 H SER 44 - QD1 LEU 26 far 0 100 0 - 7.6-8.2 H GLY 94 - HG2 LYS 76 far 0 55 0 - 7.8-8.8 H TRP 17 - QD1 LEU 26 far 0 87 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 275 from cnoeabs.peaks (7.83, 1.08, 26.57 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.0-3.2 6083/2.1=82, 6084/2.1=70...(20) H TYR 27 + QD2 LEU 26 OK 97 99 100 98 4.2-4.5 3.6/276=59, 6085=42...(18) H TYR 27 - HG2 ARG 35 far 0 97 0 - 5.1-7.6 H LEU 26 - HG2 ARG 35 far 0 99 0 - 6.9-9.6 H TRP 17 - QD2 LEU 26 far 0 97 0 - 8.7-13.2 H ARG 55 - QD2 LEU 26 far 0 95 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 276 from cnoeabs.peaks (4.07, 1.08, 26.57 ppm; 3.72 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.7-1.8 3.8=90, 268/2.1=72...(24) HA GLN 25 - QD2 LEU 26 far 0 63 0 - 4.5-5.2 HA LEU 26 - HG2 ARG 35 far 0 99 0 - 5.1-7.8 HA LYS 34 - HG2 ARG 35 far 0 99 0 - 5.1-7.7 HD2 PRO 33 - HG2 ARG 35 far 0 82 0 - 6.0-8.5 HD3 PRO 33 - HG2 ARG 35 far 0 73 0 - 6.1-9.2 HA LYS 24 - QD2 LEU 26 far 0 97 0 - 6.4-6.9 HA GLN 25 - HG2 ARG 35 far 0 60 0 - 7.6-10.3 HA LYS 24 - HG2 ARG 35 far 0 94 0 - 7.8-10.0 HA VAL 53 - QD2 LEU 26 far 0 98 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 277 from cnoeabs.peaks (2.07, 1.08, 26.57 ppm; 3.90 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.9-3.1 3.1=100 HA ARG 35 + HG2 ARG 35 OK 89 89 100 100 2.4-4.2 3.9=100 HB3 GLN 25 + QD2 LEU 26 OK 40 76 75 70 3.1-4.8 4.6/6085=22, 261/2.1=19...(13) HB3 LYS 36 - HG2 ARG 35 far 13 84 15 - 3.8-7.9 HB2 LEU 26 - HG2 ARG 35 far 0 99 0 - 6.3-8.7 HB3 GLN 62 - QD2 LEU 26 far 0 100 0 - 6.5-7.4 HA ARG 35 - QD2 LEU 26 far 0 92 0 - 6.7-7.5 HG2 PRO 33 - HG2 ARG 35 far 0 63 0 - 6.8-9.6 HG3 PRO 33 - HG2 ARG 35 far 0 87 0 - 7.5-10.6 HB VAL 53 - QD2 LEU 26 far 0 71 0 - 7.8-8.5 HB3 LYS 36 - QD2 LEU 26 far 0 87 0 - 7.9-9.0 HB3 GLN 25 - HG2 ARG 35 far 0 73 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 278 from cnoeabs.peaks (1.64, 1.08, 26.57 ppm; 3.33 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.7-3.0 3.1=100 HB3 LEU 64 - QD2 LEU 26 far 0 85 0 - 5.0-5.3 HB3 LEU 26 - HG2 ARG 35 far 0 99 0 - 5.2-7.7 HG3 LYS 34 - HG2 ARG 35 far 0 97 0 - 6.2-8.1 HD2 LYS 24 - QD2 LEU 26 far 0 99 0 - 6.8-9.5 HB2 MET 68 - QD2 LEU 26 far 0 68 0 - 6.9-7.6 HB2 PRO 57 - QD2 LEU 26 far 0 93 0 - 7.3-8.1 HB2 MET 68 - HG2 ARG 35 far 0 65 0 - 7.8-11.4 HD2 LYS 24 - HG2 ARG 35 far 0 97 0 - 9.2-12.5 HB2 LYS 114 - QD2 LEU 26 far 0 92 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 279 from cnoeabs.peaks (1.69, 1.08, 26.57 ppm; 2.89 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 - QD2 LEU 26 far 0 76 0 - 5.3-6.1 HB3 LEU 95 - QD2 LEU 26 far 0 93 0 - 6.4-7.0 HB2 MET 68 - QD2 LEU 26 far 0 65 0 - 6.9-7.6 HB2 MET 68 - HG2 ARG 35 far 0 63 0 - 7.8-11.4 HG LEU 97 - QD2 LEU 26 far 0 100 0 - 7.8-8.7 HG LEU 26 - HG2 ARG 35 far 0 99 0 - 7.9-10.4 HB VAL 71 - HG2 ARG 35 far 0 73 0 - 8.4-11.4 HB ILE 58 - QD2 LEU 26 far 0 96 0 - 8.5-9.2 HB2 LEU 95 - HG2 ARG 35 far 0 73 0 - 8.6-12.5 HB VAL 71 - QD2 LEU 26 far 0 76 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 280 from cnoeabs.peaks (1.18, 1.08, 26.57 ppm; 2.65 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.0-2.1 2.1=100 HG12 ILE 56 - QD2 LEU 26 far 0 78 0 - 3.5-5.6 HG13 ILE 56 - QD2 LEU 26 far 0 81 0 - 4.1-5.3 QD1 LEU 26 - HG2 ARG 35 far 0 99 0 - 5.8-8.2 QD1 LEU 69 - QD2 LEU 26 far 0 95 0 - 6.1-6.5 QG2 THR 92 - QD2 LEU 26 far 0 71 0 - 8.5-8.9 QD1 LEU 69 - HG2 ARG 35 far 0 92 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 281 from cnoeabs.peaks (1.08, 1.08, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 26 + QD2 LEU 26 OK 100 100 - 100 HG2 ARG 35 + HG2 ARG 35 OK 98 98 - 100 Peak 282 from cnoeabs.peaks (7.82, 1.08, 26.57 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: H LEU 26 + QD2 LEU 26 OK 99 99 100 100 2.0-3.2 6083/2.1=81, 6084/2.1=69...(21) * H TYR 27 + QD2 LEU 26 OK 98 100 100 98 4.2-4.5 3.6/276=59, 6085=41...(18) H TYR 27 - HG2 ARG 35 far 0 99 0 - 5.1-7.6 H LEU 26 - HG2 ARG 35 far 0 97 0 - 6.9-9.6 H TRP 17 - QD2 LEU 26 far 0 87 0 - 8.7-13.2 H ARG 55 - QD2 LEU 26 far 0 83 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 283 from cnoeabs.peaks (7.82, 3.79, 62.02 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 27 + HA TYR 27 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 26 - HA TYR 27 far 0 99 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 284 from cnoeabs.peaks (3.79, 3.79, 62.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + HA TYR 27 OK 100 100 - 100 Peak 285 from cnoeabs.peaks (3.06, 3.79, 62.02 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 27 + HA TYR 27 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PHE 67 - HA TYR 27 far 0 87 0 - 6.3-6.9 HB3 ASP 65 - HA TYR 27 far 0 87 0 - 7.8-10.6 HB3 ASP 30 - HA TYR 27 far 0 99 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 286 from cnoeabs.peaks (2.97, 3.79, 62.02 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.6-2.8 3.0=100 HB3 PHE 67 - HA TYR 27 far 0 89 0 - 6.5-7.4 HB2 ASP 30 - HA TYR 27 far 0 98 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 287 from cnoeabs.peaks (7.20, 3.79, 62.02 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * QD TYR 27 + HA TYR 27 OK 100 100 100 100 2.0-3.0 3.7=100 H LYS 36 + HA TYR 27 OK 21 92 25 92 3.7-5.7 6203/10970=38...(12) H GLU 37 - HA TYR 27 far 0 96 0 - 5.7-7.3 Violated in 0 structures by 0.00 A. Peak 289 from cnoeabs.peaks (7.70, 3.79, 62.02 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HA TYR 27 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 290 from cnoeabs.peaks (7.82, 3.06, 38.91 ppm; 4.73 A): 2 out of 7 assignments used, quality = 1.00: * H TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.1-2.9 3.9=100 H LEU 26 + HB2 TYR 27 OK 82 99 95 87 4.6-5.4 3.9/6096=67...(10) H LEU 26 - HB3 ASP 65 far 0 63 0 - 6.7-8.8 H GLY 94 - HB3 ASP 65 far 0 62 0 - 6.9-8.8 H TYR 27 - HB3 ASP 65 far 0 65 0 - 7.5-10.0 H TYR 27 - HB2 PHE 67 far 0 31 0 - 7.5-8.1 H LEU 26 - HB2 PHE 67 far 0 30 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 291 from cnoeabs.peaks (3.79, 3.06, 38.91 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.9-3.0 3.0=100 HA TYR 27 - HB2 PHE 67 poor 18 31 100 59 6.3-6.9 8046/8115=40...(6) HA TYR 27 - HB3 ASP 65 far 0 65 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 292 from cnoeabs.peaks (3.06, 3.06, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 TYR 27 + HB2 TYR 27 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 50 50 - 100 HB2 PHE 67 + HB2 PHE 67 OK 23 23 - 100 Peak 293 from cnoeabs.peaks (2.97, 3.06, 38.91 ppm; 3.47 A): 3 out of 13 assignments used, quality = 1.00: * HB3 TYR 27 + HB2 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB3 ASP 65 OK 26 52 85 58 3.7-5.5 10536/8068=20, 1943=18...(9) HB3 PHE 67 + HB2 PHE 67 OK 24 24 100 100 1.8-1.8 1.8=100 HB2 ASP 30 - HB2 PHE 67 far 0 29 0 - 6.2-8.3 HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 7.1-9.1 HA VAL 71 - HB2 PHE 67 far 0 31 0 - 8.1-8.5 HB3 PHE 67 - HB2 TYR 27 far 0 89 0 - 9.0-9.9 HB3 TYR 27 - HB2 PHE 67 far 0 31 0 - 9.0-9.6 HB2 TYR 115 - HB2 PHE 67 far 0 23 0 - 9.0-10.1 HA VAL 71 - HB3 ASP 65 far 0 65 0 - 9.6-10.2 HB2 ASP 30 - HB2 TYR 27 far 0 98 0 - 9.7-11.7 HB3 TYR 27 - HB3 ASP 65 far 0 65 0 - 9.9-12.1 HB2 TYR 115 - HB3 ASP 65 far 0 50 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 294 from cnoeabs.peaks (7.20, 3.06, 38.91 ppm; 5.28 A): 1 out of 10 assignments used, quality = 1.00: * QD TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 - HB2 PHE 67 far 0 25 0 - 6.1-6.8 H LYS 36 - HB2 TYR 27 far 0 92 0 - 6.3-8.2 QD TYR 27 - HB2 PHE 67 far 0 31 0 - 6.7-8.3 H GLU 37 - HB2 PHE 67 far 0 27 0 - 6.9-7.3 H GLU 37 - HB2 TYR 27 far 0 96 0 - 8.2-9.8 HE3 TRP 17 - HB2 TYR 27 far 0 93 0 - 8.3-21.3 QD TYR 27 - HB3 ASP 65 far 0 65 0 - 8.5-11.8 HE3 TRP 88 - HB3 ASP 65 far 0 65 0 - 9.2-11.6 H LYS 36 - HB3 ASP 65 far 0 55 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 296 from cnoeabs.peaks (7.70, 3.06, 38.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 28 + HB2 TYR 27 OK 100 100 100 100 3.2-3.5 4.7=100 H GLU 28 - HB3 ASP 65 far 0 65 0 - 6.7-9.6 H GLU 28 - HB2 PHE 67 far 0 31 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (7.82, 2.97, 38.91 ppm; 4.48 A): 1 out of 5 assignments used, quality = 1.00: * H TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.4-3.5 3.9=100 H LEU 26 - HB3 TYR 27 far 5 99 5 - 4.7-6.3 H THR 110 - HB2 PHE 106 far 0 66 0 - 6.2-6.9 H TYR 27 - HB3 PHE 67 far 0 33 0 - 7.5-8.3 H LEU 26 - HB3 PHE 67 far 0 32 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 298 from cnoeabs.peaks (3.79, 2.97, 38.91 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.6-2.8 3.0=100 HA TYR 27 - HB3 PHE 67 far 0 33 0 - 6.5-7.4 HA THR 110 - HB2 PHE 106 far 0 42 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 299 from cnoeabs.peaks (3.06, 2.97, 38.91 ppm; 3.20 A): 2 out of 12 assignments used, quality = 1.00: * HB2 TYR 27 + HB3 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 + HB3 PHE 67 OK 25 25 100 100 1.8-1.8 1.8=100 HB3 ASP 65 - HB3 PHE 67 poor 11 25 45 - 3.7-5.5 HB3 ASP 30 - HB3 PHE 67 far 0 31 0 - 4.8-5.9 HB3 TRP 88 - HB2 PHE 106 far 0 64 0 - 7.1-7.9 HE3 LYS 86 - HB2 PHE 106 far 0 66 0 - 8.9-12.5 HB2 TYR 27 - HB3 PHE 67 far 0 33 0 - 9.0-9.9 HB2 PHE 67 - HB3 TYR 27 far 0 87 0 - 9.0-9.6 HE3 LYS 34 - HB3 PHE 67 far 0 33 0 - 9.6-11.8 HB3 ASP 30 - HB3 TYR 27 far 0 99 0 - 9.8-10.8 HB3 ASP 65 - HB3 TYR 27 far 0 87 0 - 9.9-12.1 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 300 from cnoeabs.peaks (2.97, 2.97, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HB3 TYR 27 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 53 53 - 100 HB3 PHE 67 + HB3 PHE 67 OK 25 25 - 100 Peak 301 from cnoeabs.peaks (7.20, 2.97, 38.91 ppm; 4.95 A): 1 out of 8 assignments used, quality = 1.00: * QD TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.7 2.6=100 H LYS 36 - HB3 TYR 27 far 9 92 10 - 5.2-8.0 H LYS 36 - HB3 PHE 67 far 0 27 0 - 6.8-7.6 H GLU 37 - HB3 TYR 27 far 0 96 0 - 7.1-9.2 QD TYR 27 - HB3 PHE 67 far 0 33 0 - 7.5-8.9 H GLU 37 - HB3 PHE 67 far 0 29 0 - 8.1-8.5 HE3 TRP 88 - HB2 PHE 106 far 0 66 0 - 9.5-9.7 HE3 TRP 17 - HB3 TYR 27 far 0 93 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 303 from cnoeabs.peaks (7.70, 2.97, 38.91 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 28 + HB3 TYR 27 OK 97 100 100 97 3.5-3.9 6104/1.8=64, 4.7=61...(8) H PHE 106 + HB2 PHE 106 OK 67 67 100 100 2.2-2.5 4.0=93, 3438/1.8=87...(12) H GLU 28 - HB3 PHE 67 far 0 33 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 304 from cnoeabs.peaks (7.70, 4.55, 55.40 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HA GLU 28 OK 100 100 100 100 2.9-2.9 3.0=100 H PHE 106 - HA MET 59 far 0 53 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 305 from cnoeabs.peaks (4.55, 4.55, 55.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 HA MET 59 + HA MET 59 OK 46 46 - 100 Peak 306 from cnoeabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.1-2.4 326=100, 1.8/309=70...(15) HB3 PRO 12 - HA MET 59 far 0 53 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 307 from cnoeabs.peaks (1.86, 4.55, 55.40 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 0 90 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 308 from cnoeabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.1-2.4 326=100, 1.8/309=70...(15) HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 12 - HA MET 59 far 0 52 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 309 from cnoeabs.peaks (2.45, 4.55, 55.40 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 3.3-3.5 333=95, 1.8/326=76...(12) HG2 MET 68 - HA GLU 28 far 0 73 0 - 8.1-8.9 HB2 ASP 65 - HA GLU 28 far 0 87 0 - 8.2-10.3 HB3 PRO 33 - HA GLU 28 far 0 83 0 - 9.7-11.9 Violated in 1 structures by 0.00 A. Peak 311 from cnoeabs.peaks (7.70, 2.22, 29.57 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.4-3.7 4.0=84, 6110/1.8=78...(18) Violated in 0 structures by 0.00 A. Peak 312 from cnoeabs.peaks (4.55, 2.22, 29.57 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from cnoeabs.peaks (2.22, 2.22, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 314 from cnoeabs.peaks (1.86, 2.22, 29.57 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 36 - HB2 GLU 28 far 0 90 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 315 from cnoeabs.peaks (2.22, 2.22, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Reference assignment not found: HG2 GLU 28 - HB2 GLU 28 Peak 316 from cnoeabs.peaks (2.45, 2.22, 29.57 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB2 GLU 28 far 0 87 0 - 8.5-10.6 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 8.9-10.0 HG2 MET 11 - HB2 GLU 28 far 0 93 0 - 9.6-24.5 Violated in 0 structures by 0.00 A. Peak 318 from cnoeabs.peaks (7.70, 1.86, 29.57 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.4-3.7 6110=100, 311/1.8=74...(18) Violated in 0 structures by 0.00 A. Peak 319 from cnoeabs.peaks (4.55, 1.86, 29.57 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 320 from cnoeabs.peaks (2.22, 1.86, 29.57 ppm; 2.82 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 + HB3 GLU 28 OK 99 100 100 99 2.7-3.0 3.0=86, 326/3.0=38...(11) Violated in 0 structures by 0.00 A. Peak 321 from cnoeabs.peaks (1.86, 1.86, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 322 from cnoeabs.peaks (2.22, 1.86, 29.57 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 323 from cnoeabs.peaks (2.45, 1.86, 29.57 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ASP 65 - HB3 GLU 28 far 0 87 0 - 8.6-10.7 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 324 from cnoeabs.peaks (6.91, 1.86, 29.57 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 29 + HB3 GLU 28 OK 100 100 100 100 4.0-4.4 4.3=100 HE21 GLN 25 + HB3 GLU 28 OK 23 89 55 46 3.8-7.8 5.5/10860=37, 10852/1.8=14 HE21 GLN 22 - HB3 GLU 28 far 0 97 0 - 7.5-11.0 QD PHE 23 - HB3 GLU 28 far 0 63 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 325 from cnoeabs.peaks (7.70, 2.22, 36.00 ppm; 4.08 A increased from 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HG2 GLU 28 OK 100 100 100 100 3.5-4.0 6112/1.8=79, 3.0/326=75...(13) Violated in 0 structures by 0.00 A. Peak 326 from cnoeabs.peaks (4.55, 2.22, 36.00 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 28 + HG2 GLU 28 OK 99 100 100 99 2.1-2.4 309/1.8=65, 3.8=62...(15) Violated in 0 structures by 0.00 A. Peak 327 from cnoeabs.peaks (2.22, 2.22, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 70 70 - 100 Reference assignment not found: HB2 GLU 28 - HG2 GLU 28 Peak 328 from cnoeabs.peaks (1.86, 2.22, 36.00 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LYS 36 - HG2 GLU 37 far 0 70 0 - 4.7-6.3 HB2 LYS 36 - HG2 GLU 28 far 0 90 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 329 from cnoeabs.peaks (2.22, 2.22, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 75 75 - 100 Peak 330 from cnoeabs.peaks (2.45, 2.22, 36.00 ppm; 2.63 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 33 - HG2 GLU 37 far 0 63 0 - 4.5-6.3 HB3 PRO 33 - HG2 GLU 28 far 0 83 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 332 from cnoeabs.peaks (7.70, 2.45, 36.00 ppm; 4.03 A increased from 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HG3 GLU 28 OK 100 100 100 100 3.1-3.8 6112=100, 325/1.8=74...(17) Violated in 0 structures by 0.00 A. Peak 333 from cnoeabs.peaks (4.55, 2.45, 36.00 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HG3 GLU 28 OK 100 100 100 100 3.3-3.5 309=100, 326/1.8=79...(12) Violated in 0 structures by 0.00 A. Peak 334 from cnoeabs.peaks (2.22, 2.45, 36.00 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 * HB2 GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.2-3.0 3.0=92, 3.0/309=37...(15) Violated in 0 structures by 0.00 A. Peak 335 from cnoeabs.peaks (1.86, 2.45, 36.00 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 0 90 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 336 from cnoeabs.peaks (2.22, 2.45, 36.00 ppm; 2.56 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 + HG3 GLU 28 OK 92 100 100 92 2.2-3.0 3.0=65, 3.0/309=28...(14) Violated in 0 structures by 0.00 A. Peak 337 from cnoeabs.peaks (2.45, 2.45, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 Peak 339 from cnoeabs.peaks (6.91, 3.94, 58.31 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 29 + HA LEU 29 OK 100 100 100 100 2.7-2.9 3.0=100 HE21 GLN 25 + HA LEU 29 OK 23 89 50 51 2.3-6.4 10936/344=26...(5) QD PHE 23 - HA LEU 29 far 0 63 0 - 7.6-8.9 HE21 GLN 22 - HA LEU 29 far 0 97 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 340 from cnoeabs.peaks (3.94, 3.94, 58.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 341 from cnoeabs.peaks (1.52, 3.94, 58.31 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 342 from cnoeabs.peaks (1.49, 3.94, 58.31 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 343 from cnoeabs.peaks (2.16, 3.94, 58.31 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 100 100 3.2-3.3 2.1/372=88, 3.7=87...(14) HB2 GLN 25 - HA LEU 29 far 0 98 0 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 344 from cnoeabs.peaks (0.91, 3.94, 58.31 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.9-2.3 372=100, 2.1/343=41...(16) QG2 VAL 63 - HA LEU 29 far 0 96 0 - 5.7-6.2 QG1 VAL 63 - HA LEU 29 far 0 99 0 - 6.1-6.8 HB2 LEU 64 - HA LEU 29 far 0 100 0 - 9.5-11.0 QG2 ILE 91 - HA LEU 29 far 0 96 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 345 from cnoeabs.peaks (0.96, 3.94, 58.31 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HA LEU 29 OK 100 100 100 100 3.7-3.9 380=96, 2.1/372=96...(15) HG3 ARG 35 - HA LEU 29 far 0 100 0 - 4.8-7.8 HB2 LEU 39 - HA LEU 29 far 0 85 0 - 8.9-9.7 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 9.1-10.6 Violated in 1 structures by 0.00 A. Peak 346 from cnoeabs.peaks (7.31, 3.94, 58.31 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HA LEU 29 OK 100 100 100 100 3.6-3.6 3.6=100 H PHE 67 - HA LEU 29 far 0 89 0 - 6.5-7.3 H ARG 35 - HA LEU 29 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 347 from cnoeabs.peaks (6.91, 1.52, 42.06 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.4-3.6 4.0=100 HE21 GLN 25 - HB2 LEU 29 far 0 89 0 - 4.8-9.0 QD PHE 23 - HB2 LEU 29 far 0 63 0 - 8.8-9.6 HE21 GLN 22 - HB2 LEU 29 far 0 97 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 348 from cnoeabs.peaks (3.94, 1.52, 42.06 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 far 0 92 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 349 from cnoeabs.peaks (1.52, 1.52, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 350 from cnoeabs.peaks (1.49, 1.52, 42.06 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB2 LEU 29 far 0 96 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 351 from cnoeabs.peaks (2.16, 1.52, 42.06 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 25 - HB2 LEU 29 far 0 98 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 352 from cnoeabs.peaks (0.91, 1.52, 42.06 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 VAL 63 - HB2 LEU 29 far 0 96 0 - 6.1-7.0 QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 7.2-8.3 QG2 ILE 91 - HB2 LEU 29 far 0 96 0 - 8.2-10.0 HB2 LEU 64 - HB2 LEU 29 far 0 100 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 353 from cnoeabs.peaks (0.96, 1.52, 42.06 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 35 + HB2 LEU 29 OK 25 100 35 72 2.3-7.2 361/1.8=19, 369/3.0=16...(15) HB2 LEU 39 - HB2 LEU 29 far 0 85 0 - 7.0-8.6 QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 354 from cnoeabs.peaks (7.31, 1.52, 42.06 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB2 LEU 29 OK 100 100 100 100 2.2-3.5 4.2=100 H PHE 67 + HB2 LEU 29 OK 68 89 90 85 4.5-5.4 11232/3.2=41...(7) H ARG 35 - HB2 LEU 29 far 0 100 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 355 from cnoeabs.peaks (6.91, 1.49, 42.06 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.6 6123=100, 6122/1.8=84...(19) HE21 GLN 25 - HB3 LEU 29 far 4 89 5 - 4.2-8.8 QD PHE 23 - HB3 LEU 29 far 0 63 0 - 8.9-9.7 HE21 GLN 22 - HB3 LEU 29 far 0 97 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 356 from cnoeabs.peaks (3.94, 1.49, 42.06 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 0 92 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 357 from cnoeabs.peaks (1.52, 1.49, 42.06 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB3 LEU 29 far 0 71 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 358 from cnoeabs.peaks (1.49, 1.49, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 359 from cnoeabs.peaks (2.16, 1.49, 42.06 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 25 - HB3 LEU 29 far 0 98 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (0.91, 1.49, 42.06 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 VAL 63 - HB3 LEU 29 far 0 96 0 - 6.4-7.3 QG1 VAL 63 - HB3 LEU 29 far 0 99 0 - 7.4-8.3 QG2 ILE 91 - HB3 LEU 29 far 0 96 0 - 8.5-9.6 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (0.96, 1.49, 42.06 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 35 + HB3 LEU 29 OK 33 100 50 67 2.3-7.0 369/3.0=16, 6135/6132=15...(13) HB2 LEU 39 - HB3 LEU 29 far 0 85 0 - 6.9-8.5 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (7.31, 1.49, 42.06 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB3 LEU 29 OK 100 100 100 100 2.2-3.4 4.2=100 H PHE 67 + HB3 LEU 29 OK 48 89 65 83 4.6-5.3 11232/3.2=37...(8) H ARG 35 - HB3 LEU 29 far 0 100 0 - 5.8-8.4 Violated in 0 structures by 0.00 A. Peak 363 from cnoeabs.peaks (6.91, 2.16, 26.52 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + HG LEU 29 OK 100 100 100 100 2.2-2.5 6124=100, 6125/2.1=66...(20) HE21 GLN 25 - HG LEU 29 far 0 89 0 - 4.2-7.9 QD PHE 23 - HG LEU 29 far 0 63 0 - 6.6-7.6 HE21 GLN 22 - HG LEU 29 far 0 97 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 364 from cnoeabs.peaks (3.94, 2.16, 26.52 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.2-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 365 from cnoeabs.peaks (1.52, 2.16, 26.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 366 from cnoeabs.peaks (1.49, 2.16, 26.52 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 367 from cnoeabs.peaks (2.16, 2.16, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 368 from cnoeabs.peaks (0.91, 2.16, 26.52 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 - HG LEU 29 far 0 96 0 - 5.2-5.7 QG1 VAL 63 - HG LEU 29 far 0 99 0 - 6.2-6.7 QG1 VAL 53 - HG LEU 29 far 0 98 0 - 9.0-9.8 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 9.5-10.4 QG2 ILE 91 - HG LEU 29 far 0 96 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 369 from cnoeabs.peaks (0.96, 2.16, 26.52 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 35 + HG LEU 29 OK 40 100 60 67 3.1-6.3 6126/6124=15, 361/3.0=15...(12) HB2 LEU 39 - HG LEU 29 far 0 85 0 - 5.6-6.7 QD1 LEU 116 - HG LEU 29 far 0 63 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 371 from cnoeabs.peaks (6.91, 0.91, 23.00 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.8-3.3 6125=72, 3.0/372=60...(22) HE21 GLN 25 + QD2 LEU 29 OK 36 89 45 89 1.9-4.9 1.7/8073=46, 10936=30...(14) QD PHE 23 - QD2 LEU 29 far 0 63 0 - 4.9-5.5 HE21 GLN 22 - QD2 LEU 29 far 0 97 0 - 6.4-9.9 QD TYR 112 - QD2 LEU 29 far 0 85 0 - 8.9-9.6 Violated in 1 structures by 0.00 A. Peak 372 from cnoeabs.peaks (3.94, 0.91, 23.00 ppm; 2.58 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 29 + QD2 LEU 29 OK 98 100 100 98 1.9-2.3 344=82, 343/2.1=35...(15) HA3 GLY 94 - QD2 LEU 29 far 0 92 0 - 7.8-8.3 HA TYR 112 - QD2 LEU 29 far 0 57 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 373 from cnoeabs.peaks (1.52, 0.91, 23.00 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 HG3 PRO 57 - QD2 LEU 29 far 0 99 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 374 from cnoeabs.peaks (1.49, 0.91, 23.00 ppm; 3.29 A increased from 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 375 from cnoeabs.peaks (2.16, 0.91, 23.00 ppm; 2.78 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD2 LEU 29 far 5 98 5 - 2.9-4.8 HG2 GLN 111 - QD2 LEU 29 far 0 63 0 - 9.6-11.3 HB3 PRO 57 - QD2 LEU 29 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 376 from cnoeabs.peaks (0.91, 0.91, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 377 from cnoeabs.peaks (0.96, 0.91, 23.00 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 HG3 ARG 35 - QD2 LEU 29 far 0 100 0 - 4.6-7.1 HB2 LEU 39 - QD2 LEU 29 far 0 85 0 - 6.1-6.8 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 378 from cnoeabs.peaks (7.31, 0.91, 23.00 ppm; 4.41 A increased from 3.71 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 30 + QD2 LEU 29 OK 100 100 100 100 4.4-4.6 3.6/372=83, 6134=81...(14) H PHE 67 + QD2 LEU 29 OK 88 89 100 99 4.1-4.6 3.7/10536=48...(17) H ARG 35 - QD2 LEU 29 far 0 100 0 - 7.6-8.7 QD TYR 115 - QD2 LEU 29 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 379 from cnoeabs.peaks (6.91, 0.96, 25.10 ppm; 4.09 A increased from 3.85 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.6-3.9 6124/2.1=85, 6125/2.1=84...(24) HE21 GLN 25 - QD1 LEU 29 far 9 89 10 - 4.4-7.3 QD PHE 23 - QD1 LEU 29 far 0 63 0 - 6.1-7.0 HE21 GLN 22 - QD1 LEU 29 far 0 97 0 - 6.8-11.2 QD TYR 112 - QD1 LEU 29 far 0 85 0 - 7.3-8.3 HE21 GLN 111 - QD1 LEU 29 far 0 71 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 380 from cnoeabs.peaks (3.94, 0.96, 25.10 ppm; 3.96 A increased from 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.7-3.9 345=100, 372/2.1=97...(15) HA3 GLY 94 - QD1 LEU 29 far 0 92 0 - 7.2-8.1 HA TYR 112 - QD1 LEU 29 far 0 57 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 381 from cnoeabs.peaks (1.52, 0.96, 25.10 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 PRO 57 - QD1 LEU 29 far 0 99 0 - 7.3-8.1 HG2 LYS 34 - QD1 LEU 29 far 0 71 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 382 from cnoeabs.peaks (1.49, 0.96, 25.10 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG2 LYS 34 - QD1 LEU 29 far 0 96 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 383 from cnoeabs.peaks (2.16, 0.96, 25.10 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD1 LEU 29 far 0 98 0 - 4.9-7.1 HG2 GLN 111 - QD1 LEU 29 far 0 63 0 - 9.3-11.1 HB3 PRO 57 - QD1 LEU 29 far 0 68 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 384 from cnoeabs.peaks (0.91, 0.96, 25.10 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QD1 LEU 29 far 0 96 0 - 4.1-4.6 QG1 VAL 63 - QD1 LEU 29 far 0 99 0 - 5.5-6.0 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 6.5-7.4 QG2 ILE 91 - QD1 LEU 29 far 0 96 0 - 6.6-7.3 QG1 VAL 53 - QD1 LEU 29 far 0 98 0 - 6.9-7.7 HB2 LEU 108 - QD1 LEU 29 far 0 93 0 - 8.7-10.0 QD1 ILE 101 - QD1 LEU 29 far 0 60 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 385 from cnoeabs.peaks (0.96, 0.96, 25.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 386 from cnoeabs.peaks (7.31, 0.96, 25.10 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 30 + QD1 LEU 29 OK 100 100 100 100 4.1-4.5 6131/3.1=67, 6132/3.1=67...(17) H PHE 67 + QD1 LEU 29 OK 89 89 100 100 1.9-2.5 10876/8075=54...(28) H ARG 35 - QD1 LEU 29 far 0 100 0 - 6.2-7.0 QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 387 from cnoeabs.peaks (7.31, 4.39, 53.18 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HA ASP 30 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 35 - HA ASP 30 far 0 100 0 - 7.5-8.5 H PHE 67 - HA ASP 30 far 0 89 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 388 from cnoeabs.peaks (4.39, 4.39, 53.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HA ASP 30 OK 100 100 - 100 HA ASN 96 + HA ASN 96 OK 43 43 - 100 Peak 389 from cnoeabs.peaks (2.98, 4.39, 53.18 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 30 + HA ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 0 24 0 - 6.4-8.8 HB3 PHE 67 - HA ASP 30 far 0 68 0 - 6.5-7.7 HB3 TYR 27 - HA ASP 30 far 0 98 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 390 from cnoeabs.peaks (3.07, 4.39, 53.18 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ASP 65 - HA ASP 30 far 0 68 0 - 6.2-8.8 HB3 ASP 65 - HA ASN 96 far 0 27 0 - 7.5-8.6 HB2 PHE 67 - HA ASP 30 far 0 68 0 - 7.8-9.1 HB3 ASP 30 - HA ASN 96 far 0 49 0 - 9.4-10.9 HB2 TYR 27 - HA ASP 30 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 391 from cnoeabs.peaks (8.40, 4.39, 53.18 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + HA ASP 30 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 392 from cnoeabs.peaks (7.31, 2.98, 42.06 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.6-3.8 3.8=100 H ARG 35 - HB2 ASP 30 far 0 100 0 - 4.9-7.0 H PHE 67 - HB2 ASP 30 far 0 89 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 393 from cnoeabs.peaks (4.39, 2.98, 42.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 33 - HB2 ASP 30 far 0 78 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 394 from cnoeabs.peaks (2.98, 2.98, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 30 + HB2 ASP 30 OK 100 100 - 100 Peak 395 from cnoeabs.peaks (3.07, 2.98, 42.06 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 30 + HB2 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 - HB2 ASP 30 far 0 68 0 - 6.2-8.3 HB3 ASP 65 - HB2 ASP 30 far 0 68 0 - 7.1-9.1 HE3 LYS 34 - HB2 ASP 30 far 0 98 0 - 7.6-10.8 HE2 LYS 34 - HB2 ASP 30 far 0 95 0 - 7.6-10.0 HB2 TYR 27 - HB2 ASP 30 far 0 99 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 398 from cnoeabs.peaks (4.39, 3.07, 42.06 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.4-2.7 3.0=100 HA PRO 33 - HE2 LYS 34 far 0 52 0 - 6.9-8.3 HA PRO 33 - HE3 LYS 34 far 0 61 0 - 7.7-8.6 HA PRO 33 - HB3 ASP 30 far 0 78 0 - 9.1-10.0 HA ASN 96 - HB3 ASP 30 far 0 96 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 399 from cnoeabs.peaks (2.98, 3.07, 42.06 ppm; 3.09 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ASP 30 + HB3 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HB3 ASP 30 far 0 68 0 - 4.8-5.9 HA VAL 82 - HE2 LYS 86 far 0 96 0 - 7.1-7.9 HB2 ASP 30 - HE3 LYS 34 far 0 86 0 - 7.6-10.8 HA VAL 82 - HE3 LYS 86 far 0 95 0 - 7.6-8.8 HB2 ASP 30 - HE2 LYS 34 far 0 75 0 - 7.6-10.0 HE2 LYS 85 - HE2 LYS 86 far 0 55 0 - 7.8-9.7 HE2 LYS 85 - HE3 LYS 86 far 0 54 0 - 8.2-9.7 HA VAL 71 - HE3 LYS 34 far 0 84 0 - 8.6-11.1 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 8.6-10.1 HA VAL 71 - HE2 LYS 34 far 0 73 0 - 8.8-12.2 HB2 PHE 106 - HE3 LYS 86 far 0 61 0 - 8.9-12.5 HB3 PHE 67 - HE3 LYS 34 far 0 52 0 - 9.6-11.8 HB3 TYR 27 - HB3 ASP 30 far 0 98 0 - 9.8-10.8 HB2 PHE 106 - HE2 LYS 86 far 0 62 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 400 from cnoeabs.peaks (3.07, 3.07, 42.06 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 ASP 30 + HB3 ASP 30 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 96 96 - 100 HE3 LYS 86 + HE3 LYS 86 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 81 81 - 100 HE2 LYS 34 + HE2 LYS 34 OK 66 66 - 100 Peak 402 from cnoeabs.peaks (8.40, 3.60, 44.61 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + HA2 GLY 31 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 403 from cnoeabs.peaks (3.60, 3.60, 44.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA2 GLY 31 OK 100 100 - 100 Peak 404 from cnoeabs.peaks (4.47, 3.60, 44.61 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA2 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 405 from cnoeabs.peaks (8.26, 3.60, 44.61 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HA2 GLY 31 OK 100 100 100 100 3.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 406 from cnoeabs.peaks (8.40, 4.47, 44.61 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + HA3 GLY 31 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 407 from cnoeabs.peaks (3.60, 4.47, 44.61 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA3 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 408 from cnoeabs.peaks (4.47, 4.47, 44.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA3 GLY 31 OK 100 100 - 100 Peak 409 from cnoeabs.peaks (8.26, 4.47, 44.61 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HA3 GLY 31 OK 100 100 100 100 3.0-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 411 from cnoeabs.peaks (4.64, 4.64, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HA ASP 32 OK 100 100 - 100 Peak 412 from cnoeabs.peaks (2.69, 4.64, 52.22 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 413 from cnoeabs.peaks (2.89, 4.64, 52.22 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 ARG 35 - HA ASP 32 far 4 78 5 - 3.9-8.6 Violated in 0 structures by 0.00 A. Peak 414 from cnoeabs.peaks (8.26, 2.69, 42.22 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.1-3.3 6153=100, 6154/1.8=78...(9) H LEU 39 - HB2 ASP 32 far 0 97 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 415 from cnoeabs.peaks (4.64, 2.69, 42.22 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 416 from cnoeabs.peaks (2.69, 2.69, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB2 ASP 32 OK 100 100 - 100 Peak 417 from cnoeabs.peaks (2.89, 2.69, 42.22 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HB2 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 35 - HB2 ASP 32 far 12 78 15 - 2.6-7.1 Violated in 0 structures by 0.00 A. Peak 418 from cnoeabs.peaks (8.26, 2.89, 42.22 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.1-3.2 6154=100, 6153/1.8=76...(8) H LEU 39 - HB3 ASP 32 far 0 97 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 419 from cnoeabs.peaks (4.64, 2.89, 42.22 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 420 from cnoeabs.peaks (2.69, 2.89, 42.22 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB3 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 421 from cnoeabs.peaks (2.89, 2.89, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB3 ASP 32 OK 100 100 - 100 Peak 422 from cnoeabs.peaks (4.64, 4.05, 51.07 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.2-2.5 423=100, 425/1.8=69...(13) Violated in 0 structures by 0.00 A. Peak 423 from cnoeabs.peaks (4.05, 4.64, 52.22 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + HA ASP 32 OK 100 100 100 100 2.2-2.5 422=97, 1.8/424=68...(13) HA LYS 34 - HA ASP 32 far 0 78 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 424 from cnoeabs.peaks (4.64, 4.09, 51.07 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 425=100, 423/1.8=69...(13) Violated in 0 structures by 0.00 A. Peak 425 from cnoeabs.peaks (4.09, 4.64, 52.22 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA ASP 32 OK 100 100 100 100 2.3-2.3 424=99, 1.8/422=68...(13) HA LYS 34 - HA ASP 32 far 0 83 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 426 from cnoeabs.peaks (4.41, 4.05, 51.07 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA ASP 30 - HD2 PRO 33 far 0 78 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 427 from cnoeabs.peaks (2.04, 4.05, 51.07 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 LYS 34 - HD2 PRO 33 far 0 99 0 - 5.7-5.8 HA ARG 35 - HD2 PRO 33 far 0 87 0 - 7.0-7.9 HB2 GLU 37 - HD2 PRO 33 far 0 65 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 428 from cnoeabs.peaks (2.43, 4.05, 51.07 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 429 from cnoeabs.peaks (2.10, 4.05, 51.07 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 LYS 36 - HD2 PRO 33 far 0 98 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 430 from cnoeabs.peaks (2.09, 4.05, 51.07 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 36 - HD2 PRO 33 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 431 from cnoeabs.peaks (4.05, 4.05, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 33 + HD2 PRO 33 OK 100 100 - 100 Peak 432 from cnoeabs.peaks (4.09, 4.05, 51.07 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD2 PRO 33 far 0 83 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 433 from cnoeabs.peaks (8.89, 4.05, 51.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HD2 PRO 33 OK 100 100 100 100 2.9-3.5 6159/2.3=81, 441/1.8=67...(22) Violated in 0 structures by 0.00 A. Peak 434 from cnoeabs.peaks (4.41, 4.09, 51.07 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASP 30 - HD3 PRO 33 far 0 78 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 435 from cnoeabs.peaks (2.04, 4.09, 51.07 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 34 - HD3 PRO 33 far 0 99 0 - 7.0-7.2 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 8.0-8.7 HB2 GLU 37 - HD3 PRO 33 far 0 65 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 436 from cnoeabs.peaks (2.43, 4.09, 51.07 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 437 from cnoeabs.peaks (2.10, 4.09, 51.07 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 36 - HD3 PRO 33 far 0 98 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 438 from cnoeabs.peaks (2.09, 4.09, 51.07 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HD3 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HB3 LYS 36 - HD3 PRO 33 far 0 100 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 439 from cnoeabs.peaks (4.05, 4.09, 51.07 ppm; 2.73 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD3 PRO 33 far 0 78 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 440 from cnoeabs.peaks (4.09, 4.09, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 33 + HD3 PRO 33 OK 100 100 - 100 Peak 441 from cnoeabs.peaks (8.89, 4.09, 51.07 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HD3 PRO 33 OK 100 100 100 100 4.0-4.3 6159/2.3=89, 433/1.8=86...(18) Violated in 0 structures by 0.00 A. Peak 442 from cnoeabs.peaks (4.41, 4.41, 64.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 33 + HA PRO 33 OK 100 100 - 100 Peak 443 from cnoeabs.peaks (2.04, 4.41, 64.61 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HA PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 37 - HA PRO 33 far 0 65 0 - 5.6-6.5 HB3 LYS 34 - HA PRO 33 far 0 99 0 - 6.1-6.3 HA ARG 35 - HA PRO 33 far 0 87 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 444 from cnoeabs.peaks (2.43, 4.41, 64.61 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HA PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 28 - HA PRO 33 far 0 83 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 445 from cnoeabs.peaks (2.10, 4.41, 64.61 ppm; 4.06 A increased from 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + HA PRO 33 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 33 + HA PRO 33 OK 97 97 100 100 4.0-4.0 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 98 0 - 5.0-6.5 Violated in 0 structures by 0.00 A. Peak 446 from cnoeabs.peaks (2.09, 4.41, 64.61 ppm; 3.90 A increased from 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 33 + HA PRO 33 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 33 + HA PRO 33 OK 97 97 100 100 3.9-3.9 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 100 0 - 5.0-6.5 Violated in 0 structures by 0.00 A. Peak 447 from cnoeabs.peaks (4.05, 4.41, 64.61 ppm; 4.29 A increased from 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + HA PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 74 78 100 94 4.5-4.6 3.0/6156=75, ~6158=38...(7) Violated in 0 structures by 0.00 A. Peak 448 from cnoeabs.peaks (4.09, 4.41, 64.61 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA LYS 34 + HA PRO 33 OK 76 83 100 92 4.5-4.6 3.0/6156=73, ~6158=36...(7) Violated in 0 structures by 0.00 A. Peak 449 from cnoeabs.peaks (8.89, 4.41, 64.61 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HA PRO 33 OK 100 100 100 100 3.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 450 from cnoeabs.peaks (4.41, 2.04, 32.01 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 33 - HB3 LYS 34 far 0 90 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 451 from cnoeabs.peaks (2.04, 2.04, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 33 + HB2 PRO 33 OK 100 100 - 100 HB3 LYS 34 + HB3 LYS 34 OK 87 87 - 100 HB2 PRO 52 + HB2 PRO 52 OK 65 65 - 100 Peak 452 from cnoeabs.peaks (2.43, 2.04, 32.01 ppm; 2.51 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 47 - HB2 PRO 52 far 0 73 0 - 3.1-4.6 HG3 GLN 47 - HB2 PRO 52 far 0 73 0 - 4.3-5.0 QE MET 46 - HB2 PRO 52 far 0 62 0 - 5.3-6.1 HB3 PRO 33 - HB3 LYS 34 far 0 90 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 453 from cnoeabs.peaks (2.10, 2.04, 32.01 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 PRO 33 - HB3 LYS 34 far 0 90 0 - 4.8-5.2 HB VAL 53 - HB2 PRO 52 far 0 77 0 - 6.0-6.5 HG3 PRO 33 - HB3 LYS 34 far 0 84 0 - 6.5-6.9 HB3 LYS 36 - HB2 PRO 33 far 0 98 0 - 6.9-8.6 HD2 ARG 49 - HB2 PRO 52 far 0 39 0 - 8.4-10.1 HB3 LYS 36 - HB3 LYS 34 far 0 86 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (2.09, 2.04, 32.01 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HB2 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HG2 PRO 33 - HB3 LYS 34 far 0 84 0 - 4.8-5.2 HB VAL 53 - HB2 PRO 52 far 0 73 0 - 6.0-6.5 HG3 PRO 33 - HB3 LYS 34 far 0 90 0 - 6.5-6.9 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 6.9-8.6 HD2 ARG 49 - HB2 PRO 52 far 0 60 0 - 8.4-10.1 HB3 LYS 36 - HB3 LYS 34 far 0 90 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 455 from cnoeabs.peaks (4.05, 2.04, 32.01 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 LYS 34 OK 64 64 100 100 2.2-2.3 3.0=100 HD2 PRO 33 - HB3 LYS 34 far 0 90 0 - 5.7-5.8 HA LYS 34 - HB2 PRO 33 far 0 78 0 - 5.7-5.8 HA VAL 53 - HB2 PRO 52 far 0 41 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 456 from cnoeabs.peaks (4.09, 2.04, 32.01 ppm; 3.92 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 52 + HB2 PRO 52 OK 76 76 100 100 2.3-2.3 2.3=100 HA LYS 34 + HB3 LYS 34 OK 69 69 100 100 2.2-2.3 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 83 0 - 5.7-5.8 HA VAL 53 - HB2 PRO 52 far 0 67 0 - 5.8-6.1 HD3 PRO 33 - HB3 LYS 34 far 0 90 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 457 from cnoeabs.peaks (8.89, 2.04, 32.01 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HB2 PRO 33 OK 100 100 100 100 4.4-4.6 4.3=100 H LYS 34 + HB3 LYS 34 OK 90 90 100 100 3.6-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 458 from cnoeabs.peaks (4.41, 2.43, 32.01 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 30 - HG2 MET 68 far 0 71 0 - 4.5-5.9 Violated in 0 structures by 0.00 A. Peak 459 from cnoeabs.peaks (2.04, 2.43, 32.01 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 34 - HB3 PRO 33 far 0 99 0 - 5.3-5.8 HB2 GLU 37 - HB3 PRO 33 far 0 65 0 - 5.6-6.4 HB3 GLN 62 - HG2 MET 11 far 0 48 0 - 6.0-14.6 HA ARG 35 - HG2 MET 68 far 0 80 0 - 6.8-7.2 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 460 from cnoeabs.peaks (2.43, 2.43, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HB3 PRO 33 OK 100 100 - 100 HG2 MET 68 + HG2 MET 68 OK 95 95 - 100 HG2 MET 11 + HG2 MET 11 OK 87 87 - 100 Peak 461 from cnoeabs.peaks (2.10, 2.43, 32.01 ppm; 3.04 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 55 0 - 5.8-10.0 HB3 GLN 25 - HG2 MET 11 far 0 88 0 - 6.5-19.3 HB3 LYS 36 - HB3 PRO 33 far 0 98 0 - 7.2-8.5 HB2 LEU 26 - HG2 MET 68 far 0 59 0 - 9.3-9.8 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 9.7-10.8 HB VAL 73 - HG2 MET 68 far 0 78 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 462 from cnoeabs.peaks (2.09, 2.43, 32.01 ppm; 3.10 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 77 0 - 5.8-10.0 HB3 GLN 62 - HG2 MET 11 far 0 68 0 - 6.0-14.6 HB3 GLN 25 - HG2 MET 11 far 0 87 0 - 6.5-19.3 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 7.2-8.5 HB2 LEU 26 - HG2 MET 68 far 0 83 0 - 9.3-9.8 HB3 GLN 25 - HG2 MET 68 far 0 94 0 - 9.7-10.8 HB VAL 73 - HG2 MET 68 far 0 51 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 463 from cnoeabs.peaks (4.05, 2.43, 32.01 ppm; 4.17 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 78 78 100 100 4.4-4.5 3.0/6158=61, ~6156=39...(19) HA LEU 26 - HG2 MET 68 far 0 78 0 - 6.5-7.1 HA GLN 25 - HG2 MET 11 far 0 85 0 - 7.9-21.2 HA GLN 25 - HG2 MET 68 far 0 92 0 - 9.1-10.0 HA VAL 63 - HG2 MET 11 far 0 55 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 464 from cnoeabs.peaks (4.09, 2.43, 32.01 ppm; 4.09 A increased from 3.64 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 PRO 33 OK 82 83 100 99 4.4-4.5 3.0/6158=59, ~6156=38...(19) HA LEU 26 - HG2 MET 68 far 0 69 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 466 from cnoeabs.peaks (4.41, 2.10, 27.30 ppm; 3.95 A increased from 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 33 + HG3 PRO 33 OK 90 90 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 467 from cnoeabs.peaks (2.04, 2.10, 27.30 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HB3 LYS 34 - HG2 PRO 33 far 0 99 0 - 4.8-5.2 HB3 LYS 34 - HG3 PRO 33 far 0 86 0 - 6.5-6.9 HB2 GLU 37 - HG2 PRO 33 far 0 65 0 - 6.6-7.9 HA ARG 35 - HG2 PRO 33 far 0 87 0 - 7.7-8.3 HB2 GLU 37 - HG3 PRO 33 far 0 53 0 - 7.9-8.9 HA ARG 35 - HG3 PRO 33 far 0 72 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 468 from cnoeabs.peaks (2.43, 2.10, 27.30 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 469 from cnoeabs.peaks (2.10, 2.10, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 33 + HG2 PRO 33 OK 100 100 - 100 HG3 PRO 33 + HG3 PRO 33 OK 83 83 - 100 Peak 470 from cnoeabs.peaks (2.09, 2.10, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 33 + HG2 PRO 33 OK 97 97 - 100 HG3 PRO 33 + HG3 PRO 33 OK 90 90 - 100 Reference assignment not found: HG3 PRO 33 - HG2 PRO 33 Peak 471 from cnoeabs.peaks (4.05, 2.10, 27.30 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 78 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 64 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (4.09, 2.10, 27.30 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 83 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 68 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (8.89, 2.10, 27.30 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 34 + HG2 PRO 33 OK 100 100 100 100 3.1-3.9 6159=100, 433/2.3=63...(18) H LYS 34 - HG3 PRO 33 far 9 90 10 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 474 from cnoeabs.peaks (4.41, 2.09, 27.30 ppm; 3.91 A increased from 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HG3 PRO 33 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 475 from cnoeabs.peaks (2.04, 2.09, 27.30 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HB3 LYS 34 - HG2 PRO 33 far 0 86 0 - 4.8-5.2 HB3 LYS 34 - HG3 PRO 33 far 0 99 0 - 6.5-6.9 HB2 GLU 37 - HG2 PRO 33 far 0 53 0 - 6.6-7.9 HA ARG 35 - HG2 PRO 33 far 0 72 0 - 7.7-8.3 HB2 GLU 37 - HG3 PRO 33 far 0 65 0 - 7.9-8.9 HA ARG 35 - HG3 PRO 33 far 0 87 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 476 from cnoeabs.peaks (2.43, 2.09, 27.30 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (2.10, 2.09, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 33 + HG3 PRO 33 OK 97 97 - 100 HG2 PRO 33 + HG2 PRO 33 OK 90 90 - 100 Reference assignment not found: HG2 PRO 33 - HG3 PRO 33 Peak 478 from cnoeabs.peaks (2.09, 2.09, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 33 + HG3 PRO 33 OK 100 100 - 100 HG2 PRO 33 + HG2 PRO 33 OK 83 83 - 100 Peak 479 from cnoeabs.peaks (4.05, 2.09, 27.30 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 64 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 78 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 480 from cnoeabs.peaks (4.09, 2.09, 27.30 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 68 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 83 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 481 from cnoeabs.peaks (8.89, 2.09, 27.30 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.98: H LYS 34 + HG2 PRO 33 OK 90 90 100 100 3.1-3.9 6160=100, 433/2.3=70...(18) * H LYS 34 + HG3 PRO 33 OK 85 100 85 100 4.4-5.0 6159/1.8=89, 433/2.3=70...(18) Violated in 0 structures by 0.00 A. Peak 482 from cnoeabs.peaks (8.89, 4.07, 57.19 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 H ASN 84 - HA LEU 132 far 0 69 0 - 6.5-7.0 H MET 113 - HA LEU 132 far 0 37 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 483 from cnoeabs.peaks (4.07, 4.07, 57.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HA LYS 34 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 99 99 - 100 HA LEU 132 + HA LEU 132 OK 70 70 - 100 Peak 484 from cnoeabs.peaks (1.96, 4.07, 57.19 ppm; 3.07 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 QE MET 113 - HA LEU 132 far 0 35 0 - 5.2-6.5 HB VAL 63 - HA LEU 26 far 0 64 0 - 6.6-7.2 HB ILE 56 - HA LEU 26 far 0 97 0 - 7.5-8.3 QE MET 59 - HA LEU 26 far 0 66 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.03, 4.07, 57.19 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 GLU 37 + HA LYS 34 OK 49 85 80 72 2.4-4.3 3.0/10582=33, 10766=32...(7) HB3 GLU 37 - HA LYS 34 far 0 78 0 - 4.0-4.8 HA ARG 35 - HA LYS 34 far 0 68 0 - 4.7-4.8 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.7-5.8 HA ARG 35 - HA LEU 26 far 0 66 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 486 from cnoeabs.peaks (1.50, 4.07, 57.19 ppm; 3.21 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 100 100 100 100 3.0-3.2 4.0=53, 6166/3.0=51...(31) QB ALA 135 + HA LEU 132 OK 43 44 100 97 2.7-3.0 4586=60, 2.9/7728=39...(15) HB3 LEU 29 - HA LEU 26 far 0 94 0 - 4.2-4.7 HB2 LEU 29 - HA LEU 26 far 0 69 0 - 4.2-4.7 QB ALA 134 - HA LEU 132 far 0 51 0 - 4.6-4.8 HB3 LEU 29 - HA LYS 34 far 0 96 0 - 8.9-11.4 HG3 PRO 57 - HA LEU 26 far 0 83 0 - 9.0-10.0 HB2 LEU 29 - HA LYS 34 far 0 71 0 - 9.3-11.6 HG3 LYS 85 - HA LEU 132 far 0 50 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 487 from cnoeabs.peaks (1.63, 4.07, 57.19 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.9-4.0 1.8/486=82, 4.0=79...(28) HB3 LEU 26 + HA LEU 26 OK 98 98 100 100 2.6-2.7 3.0=100 HG13 ILE 136 - HA LEU 132 far 0 42 0 - 6.2-6.5 HD2 LYS 24 - HA LEU 26 far 0 99 0 - 7.1-9.6 HB3 LEU 64 - HA LEU 26 far 0 94 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 488 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 4.02 A increased from 3.58 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 34 + HA LYS 34 OK 100 100 100 100 3.3-4.5 2.9/486=74, 4.7=62...(35) HD3 LYS 34 + HA LYS 34 OK 80 100 80 100 3.7-4.9 2.9/486=74, 549=70...(31) HB VAL 80 + HA LEU 132 OK 42 42 100 100 3.8-4.0 2.1/8748=89...(20) HD3 LYS 36 + HA LYS 34 OK 36 60 90 66 3.2-4.7 10800/10582=21...(8) HB3 ARG 35 - HA LEU 26 far 0 69 0 - 4.8-8.3 HG LEU 39 - HA LEU 26 far 0 81 0 - 5.4-6.0 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.6-6.5 HG LEU 39 - HA LYS 34 far 0 83 0 - 7.2-7.8 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 7.4-8.5 HD3 LYS 36 - HA LEU 26 far 0 58 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 489 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 4.02 A increased from 3.58 A): 4 out of 10 assignments used, quality = 1.00: HD2 LYS 34 + HA LYS 34 OK 100 100 100 100 3.3-4.5 2.9/486=74, 4.7=62...(35) * HD3 LYS 34 + HA LYS 34 OK 80 100 80 100 3.7-4.9 2.9/486=74, 549=70...(31) HB VAL 80 + HA LEU 132 OK 42 42 100 100 3.8-4.0 2.1/8748=89...(20) HD3 LYS 36 + HA LYS 34 OK 36 60 90 66 3.2-4.7 10800/10582=21...(8) HB3 ARG 35 - HA LEU 26 far 0 69 0 - 4.8-8.3 HG LEU 39 - HA LEU 26 far 0 81 0 - 5.4-6.0 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.6-6.5 HG LEU 39 - HA LYS 34 far 0 83 0 - 7.2-7.8 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 7.4-8.5 HD3 LYS 36 - HA LEU 26 far 0 58 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 490 from cnoeabs.peaks (3.05, 4.07, 57.19 ppm; 5.85 A): 5 out of 10 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.3-6.1 3.7/486=96, 6.2=84...(25) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 4.2-6.0 3.7/486=96, 6.2=84...(25) HB2 TYR 27 + HA LEU 26 OK 97 99 100 98 5.5-6.1 6096/3.6=92, 290/2.9=40...(11) HB3 ASP 65 + HA LEU 26 OK 85 93 95 97 4.3-6.6 10565/276=78...(10) HB2 PHE 67 + HA LEU 26 OK 77 93 100 83 5.3-6.2 8063/8060=44...(9) HB3 ASP 30 - HA LEU 26 far 0 93 0 - 7.8-8.6 HA2 GLY 78 - HA LEU 132 far 0 41 0 - 7.8-8.3 HB2 PHE 67 - HA LYS 34 far 0 95 0 - 7.8-8.2 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 8.8-10.4 HE2 LYS 86 - HA LEU 132 far 0 65 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 491 from cnoeabs.peaks (3.06, 4.07, 57.19 ppm; 5.86 A): 5 out of 10 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 4.2-6.0 3.7/486=96, 6.2=85...(25) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.3-6.1 3.7/486=96, 6.2=85...(25) HB2 TYR 27 + HA LEU 26 OK 98 99 100 98 5.5-6.1 6096/3.6=92, 290/2.9=40...(11) HB3 ASP 65 + HA LEU 26 OK 79 87 95 96 4.3-6.6 10565/276=79...(10) HB2 PHE 67 + HA LEU 26 OK 71 87 100 82 5.3-6.2 8063/8060=42...(9) HB3 ASP 30 - HA LEU 26 far 0 97 0 - 7.8-8.6 HA2 GLY 78 - HA LEU 132 far 0 48 0 - 7.8-8.3 HB2 PHE 67 - HA LYS 34 far 0 89 0 - 7.8-8.2 HB3 ASP 30 - HA LYS 34 far 0 98 0 - 8.8-10.4 HE2 LYS 86 - HA LEU 132 far 0 68 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 492 from cnoeabs.peaks (7.31, 4.07, 57.19 ppm; 4.22 A): 1 out of 7 assignments used, quality = 1.00: * H ARG 35 + HA LYS 34 OK 100 100 100 100 3.3-3.5 3.6=100 H PHE 67 - HA LEU 26 far 12 81 15 - 4.4-5.2 H GLU 81 - HA LEU 132 far 0 53 0 - 5.7-6.0 H ASP 30 - HA LEU 26 far 0 99 0 - 6.0-6.4 H ARG 35 - HA LEU 26 far 0 99 0 - 8.3-10.1 H ASP 30 - HA LYS 34 far 0 100 0 - 8.7-9.7 QD TYR 115 - HA LEU 26 far 0 99 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 493 from cnoeabs.peaks (8.89, 1.96, 31.79 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.1-3.2 6164=100, 6165/1.8=81...(29) Violated in 0 structures by 0.00 A. Peak 494 from cnoeabs.peaks (4.07, 1.96, 31.79 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 HD2 PRO 33 - HB2 LYS 34 far 0 78 0 - 5.3-5.6 HA THR 99 - HB3 PRO 98 far 0 42 0 - 6.0-6.4 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 495 from cnoeabs.peaks (1.96, 1.96, 31.79 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 LYS 34 + HB2 LYS 34 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 89 89 - 100 HB3 PRO 98 + HB3 PRO 98 OK 73 73 - 100 HB3 ARG 124 + HB3 ARG 124 OK 52 52 - 100 Peak 496 from cnoeabs.peaks (2.03, 1.96, 31.79 ppm; 2.57 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 + HB3 PRO 98 OK 70 70 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 48 48 100 100 2.3-2.3 2.3=100 HA ARG 35 - HB2 LYS 34 far 0 68 0 - 3.9-4.2 HB2 GLU 37 - HB2 LYS 34 far 0 85 0 - 4.7-7.1 HB3 GLU 37 - HB2 LYS 34 far 0 78 0 - 5.9-7.4 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 7.2-7.4 HG3 GLU 122 - HB3 ARG 124 far 0 29 0 - 8.7-10.1 HG3 PRO 98 - HB3 MET 11 far 0 54 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 497 from cnoeabs.peaks (1.50, 1.96, 31.79 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG13 ILE 101 - HB3 PRO 98 far 0 77 0 - 4.3-5.0 HB2 LYS 123 - HB3 ARG 124 far 0 45 0 - 5.2-5.5 HB2 GLU 122 - HB3 ARG 124 far 0 53 0 - 7.6-8.8 HB3 LEU 29 - HB2 LYS 34 far 0 96 0 - 7.7-10.4 HB2 LEU 29 - HB2 LYS 34 far 0 71 0 - 8.1-10.5 HG2 LYS 93 - HB3 PRO 98 far 0 44 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 498 from cnoeabs.peaks (1.63, 1.96, 31.79 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.2 2.9=100 HB2 LEU 97 - HB3 PRO 98 far 0 54 0 - 5.5-6.1 HD3 LYS 93 - HB3 PRO 98 far 0 56 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 499 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 3 out of 10 assignments used, quality = 0.96: HD3 LYS 34 + HB2 LYS 34 OK 79 100 80 99 3.0-4.1 3.4=73, 538/3.0=29...(40) HB2 MET 11 + HB3 MET 11 OK 61 61 100 100 1.8-1.8 1.8=100 HB2 ARG 124 + HB3 ARG 124 OK 54 54 100 100 1.8-1.8 1.8=100 ! HD2 LYS 34 - HB2 LYS 34 poor 20 100 20 100 3.5-4.0 3.4=73, 1.8/550=51...(40) HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 5.0-6.3 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.6-6.9 HG LEU 39 - HB2 LYS 34 far 0 83 0 - 6.8-7.6 HB3 MET 59 - HB3 PRO 98 far 0 69 0 - 7.7-9.8 HB VAL 80 - HB3 ARG 124 far 0 34 0 - 9.1-9.7 HB3 LYS 24 - HB3 MET 11 far 0 88 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 500 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 3 out of 10 assignments used, quality = 0.96: * HD3 LYS 34 + HB2 LYS 34 OK 79 100 80 99 3.0-4.1 3.4=73, 538/3.0=29...(40) HB2 MET 11 + HB3 MET 11 OK 61 61 100 100 1.8-1.8 1.8=100 HB2 ARG 124 + HB3 ARG 124 OK 54 54 100 100 1.8-1.8 1.8=100 HD2 LYS 34 - HB2 LYS 34 poor 20 100 20 100 3.5-4.0 3.4=73, 1.8/550=51...(40) HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 5.0-6.3 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.6-6.9 HG LEU 39 - HB2 LYS 34 far 0 83 0 - 6.8-7.6 HB3 MET 59 - HB3 PRO 98 far 0 69 0 - 7.7-9.8 HB VAL 80 - HB3 ARG 124 far 0 34 0 - 9.1-9.7 HB3 LYS 24 - HB3 MET 11 far 0 88 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 501 from cnoeabs.peaks (3.05, 1.96, 31.79 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-4.7 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.7-4.7 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 84 95 100 89 6.8-7.3 4.4/10805=83...(3) HB2 HIS 10 + HB3 MET 11 OK 38 88 100 43 3.3-6.3 4.0/8098=42 HA2 GLY 78 + HB3 ARG 124 OK 26 32 100 80 5.4-5.8 9839/9495=76...(3) HB3 ASP 30 - HB2 LYS 34 far 14 95 15 - 6.8-8.9 HA TYR 119 - HB3 ARG 124 far 0 29 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (3.06, 1.96, 31.79 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.7-4.7 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-4.7 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 79 89 100 89 6.8-7.3 4.4/10805=83...(3) HB2 HIS 10 + HB3 MET 11 OK 38 86 100 43 3.3-6.3 4.0/8098=42 HA2 GLY 78 + HB3 ARG 124 OK 34 38 100 90 5.4-5.8 9839/9495=87...(3) HB3 ASP 30 - HB2 LYS 34 far 15 98 15 - 6.8-8.9 HA TYR 119 - HB3 ARG 124 far 0 35 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 504 from cnoeabs.peaks (8.89, 2.03, 31.79 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.6-3.7 4.1=100 H LYS 34 + HB2 PRO 33 OK 90 90 100 100 4.4-4.6 4.3=88, 6156/2.3=80...(19) Violated in 0 structures by 0.00 A. Peak 505 from cnoeabs.peaks (4.07, 2.03, 31.79 ppm; 3.75 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HD3 PRO 33 + HB2 PRO 33 OK 69 69 100 100 3.0-3.0 3.0=100 HD2 PRO 33 + HB2 PRO 33 OK 64 64 100 100 3.9-3.9 3.0=100 HD2 PRO 33 - HB3 LYS 34 far 0 78 0 - 5.7-5.8 HA LYS 34 - HB2 PRO 33 far 0 90 0 - 5.7-5.8 HD3 PRO 33 - HB3 LYS 34 far 0 83 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 506 from cnoeabs.peaks (1.96, 2.03, 31.79 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 34 - HB2 PRO 33 far 0 90 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 507 from cnoeabs.peaks (2.03, 2.03, 31.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 34 + HB3 LYS 34 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 87 87 - 100 Peak 508 from cnoeabs.peaks (1.50, 2.03, 31.79 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HG2 LYS 34 + HB2 PRO 33 OK 72 90 80 100 4.6-5.0 6166/4.3=61, ~10968=49...(17) HB3 LEU 29 - HB3 LYS 34 far 0 96 0 - 9.3-12.0 HB2 LEU 29 - HB3 LYS 34 far 0 71 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 509 from cnoeabs.peaks (1.63, 2.03, 31.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG3 LYS 34 - HB2 PRO 33 far 0 90 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 510 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 2 out of 9 assignments used, quality = 1.00: HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.9-3.5 3.4=100 * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.3-3.3 3.4=100 HD3 LYS 36 - HB2 PRO 33 far 7 48 15 - 3.6-6.2 HD3 LYS 36 - HB3 LYS 34 far 0 60 0 - 5.4-6.8 HD2 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.6-6.1 HD3 LYS 34 - HB2 PRO 33 far 0 90 0 - 6.1-7.4 HB3 ARG 35 - HB3 LYS 34 far 0 71 0 - 6.4-7.5 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 7.3-9.1 HG LEU 39 - HB3 LYS 34 far 0 83 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 511 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.9-3.5 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.3-3.3 3.4=100 HD3 LYS 36 - HB2 PRO 33 far 7 48 15 - 3.6-6.2 HD3 LYS 36 - HB3 LYS 34 far 0 60 0 - 5.4-6.8 HD2 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.6-6.1 HD3 LYS 34 - HB2 PRO 33 far 0 90 0 - 6.1-7.4 HB3 ARG 35 - HB3 LYS 34 far 0 71 0 - 6.4-7.5 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 7.3-9.1 HG LEU 39 - HB3 LYS 34 far 0 83 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 512 from cnoeabs.peaks (3.05, 2.03, 31.79 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 45 90 50 100 6.7-8.4 ~10523=85, ~10807=64...(15) HE3 LYS 34 - HB2 PRO 33 far 0 89 0 - 7.8-8.4 HB2 PHE 67 - HB3 LYS 34 far 0 95 0 - 8.0-8.7 HB3 ASP 30 - HB3 LYS 34 far 0 95 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 513 from cnoeabs.peaks (3.06, 2.03, 31.79 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 44 89 50 100 6.7-8.4 ~10523=85, ~10807=64...(15) HE3 LYS 34 - HB2 PRO 33 far 0 90 0 - 7.8-8.4 HB2 PHE 67 - HB3 LYS 34 far 0 89 0 - 8.0-8.7 HB3 ASP 30 - HB3 LYS 34 far 0 98 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 515 from cnoeabs.peaks (8.89, 1.50, 25.32 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-2.1 6166=100, 6167/1.8=84...(30) Violated in 0 structures by 0.00 A. Peak 516 from cnoeabs.peaks (4.07, 1.50, 25.32 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.0-3.2 486=100, 3.0/6166=55...(31) HD2 PRO 33 + HG2 LYS 34 OK 75 78 100 95 2.9-3.2 ~10968=28, 433/6166=26...(17) HD3 PRO 33 - HG2 LYS 34 far 0 83 0 - 4.3-4.5 Violated in 0 structures by 0.00 A. Peak 517 from cnoeabs.peaks (1.96, 1.50, 25.32 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 518 from cnoeabs.peaks (2.03, 1.50, 25.32 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HB2 PRO 33 - HG2 LYS 34 far 0 99 0 - 4.6-5.0 HB2 GLU 37 - HG2 LYS 34 far 0 85 0 - 5.4-7.1 HA ARG 35 - HG2 LYS 34 far 0 68 0 - 5.8-6.1 HB3 GLU 37 - HG2 LYS 34 far 0 78 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 519 from cnoeabs.peaks (1.50, 1.50, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 34 + HG2 LYS 34 OK 100 100 - 100 Peak 520 from cnoeabs.peaks (1.63, 1.50, 25.32 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 521 from cnoeabs.peaks (1.79, 1.50, 25.32 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-2.5 2.9=100 HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.6-6.6 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 5.7-7.2 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 522 from cnoeabs.peaks (1.79, 1.50, 25.32 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-2.5 2.9=100 * HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.6-6.6 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 5.7-7.2 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 523 from cnoeabs.peaks (3.05, 1.50, 25.32 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-3.8 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.3-4.2 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 95 0 - 7.9-9.6 HB2 PHE 67 - HG2 LYS 34 far 0 95 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 524 from cnoeabs.peaks (3.06, 1.50, 25.32 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.3-4.2 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-3.8 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 98 0 - 7.9-9.6 HB2 PHE 67 - HG2 LYS 34 far 0 89 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 526 from cnoeabs.peaks (8.89, 1.63, 25.32 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.6-3.0 6167=100, 6166/1.8=80...(27) Violated in 0 structures by 0.00 A. Peak 527 from cnoeabs.peaks (4.07, 1.63, 25.32 ppm; 3.83 A increased from 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 3.9-4.0 4.0=90, 486/1.8=87...(28) HD2 PRO 33 + HG3 LYS 34 OK 77 78 100 98 3.5-4.0 2.3/10968=55, 516/1.8=37...(18) HD3 PRO 33 - HG3 LYS 34 far 0 83 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 528 from cnoeabs.peaks (1.96, 1.63, 25.32 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 529 from cnoeabs.peaks (2.03, 1.63, 25.32 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HA ARG 35 - HG3 LYS 34 far 0 68 0 - 5.5-5.8 HB2 PRO 33 - HG3 LYS 34 far 0 99 0 - 6.1-6.7 HB2 GLU 37 - HG3 LYS 34 far 0 85 0 - 6.2-8.3 HB3 GLU 37 - HG3 LYS 34 far 0 78 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 530 from cnoeabs.peaks (1.50, 1.63, 25.32 ppm; 2.57 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HG3 LYS 34 far 0 96 0 - 8.6-10.8 HB2 LEU 29 - HG3 LYS 34 far 0 71 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 531 from cnoeabs.peaks (1.63, 1.63, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + HG3 LYS 34 OK 100 100 - 100 Peak 532 from cnoeabs.peaks (1.79, 1.63, 25.32 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 * HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 0 71 0 - 5.4-7.2 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 6.7-7.9 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 533 from cnoeabs.peaks (1.79, 1.63, 25.32 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 0 71 0 - 5.4-7.2 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 6.7-7.9 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 534 from cnoeabs.peaks (3.05, 1.63, 25.32 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.0-3.2 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-3.7 3.7=100 HB3 ASP 30 - HG3 LYS 34 far 0 95 0 - 7.1-8.7 HB2 PHE 67 - HG3 LYS 34 far 0 95 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 535 from cnoeabs.peaks (3.06, 1.63, 25.32 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-3.7 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.0-3.2 3.7=100 HB3 ASP 30 - HG3 LYS 34 far 0 98 0 - 7.1-8.7 HB2 PHE 67 - HG3 LYS 34 far 0 89 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 537 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 4.42 A increased from 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HD2 LYS 34 OK 100 100 100 100 4.0-4.3 6167/2.9=88, 6166/2.9=85...(36) H LYS 34 + HD3 LYS 34 OK 100 100 100 100 4.2-4.6 6167/2.9=88, 6166/2.9=85...(35) Violated in 0 structures by 0.00 A. Peak 538 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.87: HA LYS 34 + HD3 LYS 34 OK 80 100 80 100 3.7-4.9 486/2.9=57, 3.0/550=46...(31) * HA LYS 34 + HD2 LYS 34 OK 35 100 35 100 3.3-4.5 486/2.9=57, 4.7=39...(35) HD2 PRO 33 - HD2 LYS 34 far 12 78 15 - 3.9-5.1 HD2 PRO 33 - HD3 LYS 34 far 8 78 10 - 4.0-5.7 HD3 PRO 33 - HD2 LYS 34 far 0 83 0 - 5.4-6.4 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 5.6-7.2 Violated in 17 structures by 0.12 A. Peak 539 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.80: HB2 LYS 34 + HD3 LYS 34 OK 80 100 80 100 3.0-4.1 3.4=84, 3.0/538=32...(39) ! HB2 LYS 34 - HD2 LYS 34 poor 20 100 20 100 3.5-4.0 3.4=84, 2.9/553=28...(39) Violated in 4 structures by 0.17 A. Peak 540 from cnoeabs.peaks (2.03, 1.79, 28.37 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 1.9-3.5 3.4=100 * HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.3 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.3-7.8 HB2 GLU 37 - HD3 LYS 34 far 0 85 0 - 5.4-8.2 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 5.6-6.1 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 6.1-7.4 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 6.3-8.8 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 6.5-8.4 HA ARG 35 - HD3 LYS 34 far 0 68 0 - 7.0-7.9 HA ARG 35 - HD2 LYS 34 far 0 68 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 541 from cnoeabs.peaks (1.50, 1.79, 28.37 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-2.5 2.9=100 HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 542 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.90 A increased from 2.73 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.8-3.0 2.9=99, ~550=17, ~539=17...(18) HG3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=99, 2.9/539=33...(16) Violated in 0 structures by 0.00 A. Peak 543 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 * HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Peak 544 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Reference assignment not found: HD3 LYS 34 - HD2 LYS 34 Peak 545 from cnoeabs.peaks (3.05, 1.79, 28.37 ppm; 3.38 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 95 0 - 9.5-11.3 HB2 PHE 67 - HD3 LYS 34 far 0 95 0 - 9.8-11.1 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 546 from cnoeabs.peaks (3.06, 1.79, 28.37 ppm; 3.38 A): 4 out of 7 assignments used, quality = 1.00: HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 98 0 - 9.5-11.3 HB2 PHE 67 - HD3 LYS 34 far 0 89 0 - 9.8-11.1 HB3 ASP 30 - HD2 LYS 34 far 0 98 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 547 from cnoeabs.peaks (7.31, 1.79, 28.37 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: H ARG 35 + HD3 LYS 34 OK 100 100 100 100 5.6-6.3 6178/2.9=98, 6179/2.9=97...(9) * H ARG 35 + HD2 LYS 34 OK 100 100 100 100 5.6-6.2 6178/2.9=98, 6179/2.9=97...(9) Violated in 0 structures by 0.00 A. Peak 548 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 4.42 A increased from 3.93 A): 2 out of 2 assignments used, quality = 1.00: H LYS 34 + HD2 LYS 34 OK 100 100 100 100 4.0-4.3 6167/2.9=88, 6166/2.9=85...(36) * H LYS 34 + HD3 LYS 34 OK 100 100 100 100 4.2-4.6 6167/2.9=88, 6166/2.9=85...(35) Violated in 0 structures by 0.00 A. Peak 549 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.87: * HA LYS 34 + HD3 LYS 34 OK 80 100 80 100 3.7-4.9 486/2.9=57, 3.0/550=46...(31) HA LYS 34 + HD2 LYS 34 OK 35 100 35 100 3.3-4.5 486/2.9=57, 4.7=39...(35) HD2 PRO 33 - HD2 LYS 34 far 12 78 15 - 3.9-5.1 HD2 PRO 33 - HD3 LYS 34 far 8 78 10 - 4.0-5.7 HD3 PRO 33 - HD2 LYS 34 far 0 83 0 - 5.4-6.4 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 5.6-7.2 Violated in 17 structures by 0.12 A. Peak 550 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.80: * HB2 LYS 34 + HD3 LYS 34 OK 80 100 80 100 3.0-4.1 3.4=84, 3.0/538=32...(39) HB2 LYS 34 - HD2 LYS 34 poor 20 100 20 100 3.5-4.0 3.4=84, 2.9/553=28...(39) Violated in 4 structures by 0.17 A. Peak 551 from cnoeabs.peaks (2.03, 1.79, 28.37 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.3 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.3-7.8 HB2 GLU 37 - HD3 LYS 34 far 0 85 0 - 5.4-8.2 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 5.6-6.1 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 6.1-7.4 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 6.3-8.8 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 6.5-8.4 HA ARG 35 - HD3 LYS 34 far 0 68 0 - 7.0-7.9 HA ARG 35 - HD2 LYS 34 far 0 68 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 552 from cnoeabs.peaks (1.50, 1.79, 28.37 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-2.5 2.9=100 * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.90 A increased from 2.73 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.8-3.0 2.9=99, ~550=17, ~539=17...(18) * HG3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=99, 2.9/539=33...(16) Violated in 0 structures by 0.00 A. Peak 554 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Reference assignment not found: HD2 LYS 34 - HD3 LYS 34 Peak 555 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Peak 556 from cnoeabs.peaks (3.05, 1.79, 28.37 ppm; 3.38 A): 4 out of 7 assignments used, quality = 1.00: HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 * HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 95 0 - 9.5-11.3 HB2 PHE 67 - HD3 LYS 34 far 0 95 0 - 9.8-11.1 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 557 from cnoeabs.peaks (3.06, 1.79, 28.37 ppm; 3.38 A): 4 out of 7 assignments used, quality = 1.00: * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 98 0 - 9.5-11.3 HB2 PHE 67 - HD3 LYS 34 far 0 89 0 - 9.8-11.1 HB3 ASP 30 - HD2 LYS 34 far 0 98 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 558 from cnoeabs.peaks (7.31, 1.79, 28.37 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 35 + HD3 LYS 34 OK 100 100 100 100 5.6-6.3 6178/2.9=98, 6179/2.9=97...(9) H ARG 35 + HD2 LYS 34 OK 100 100 100 100 5.6-6.2 6178/2.9=98, 6179/2.9=97...(9) Violated in 0 structures by 0.00 A. Peak 560 from cnoeabs.peaks (4.07, 3.05, 41.80 ppm; 5.74 A): 5 out of 11 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 4.3-6.1 486/3.7=95, 6.2=80...(25) HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 4.2-6.0 486/3.7=95, 6.2=80...(25) HD2 PRO 33 + HE2 LYS 34 OK 71 78 95 96 3.8-6.5 ~10523=54, 516/3.7=41...(10) HD2 PRO 33 + HE3 LYS 34 OK 63 76 85 97 4.8-6.6 ~10523=54, 516/3.7=41...(15) HD3 PRO 33 + HE2 LYS 34 OK 36 83 50 88 5.5-8.1 ~10523=54, ~10807=41...(8) HD3 PRO 33 - HE3 LYS 34 far 0 81 0 - 6.5-8.2 HD2 PRO 33 - HB3 ASP 30 far 0 52 0 - 7.8-8.6 HA LEU 26 - HB3 ASP 30 far 0 75 0 - 7.8-8.6 HD3 PRO 33 - HB3 ASP 30 far 0 55 0 - 8.6-9.1 HA LYS 34 - HB3 ASP 30 far 0 75 0 - 8.8-10.4 HA LEU 132 - HE2 LYS 86 far 0 64 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 561 from cnoeabs.peaks (1.96, 3.05, 41.80 ppm; 4.69 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.8-4.7 4.6=100 HB2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.7-4.7 4.6=100 HB2 GLU 142 - HE3 LYS 86 far 2 47 5 - 5.2-7.7 HB2 GLU 142 - HE2 LYS 86 far 0 45 0 - 6.4-8.5 HB2 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.8-8.9 QE MET 113 - HE2 LYS 86 far 0 32 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (2.03, 3.05, 41.80 ppm; 6.34 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.0-4.2 4.6=100 HB2 PRO 33 + HE2 LYS 34 OK 24 99 25 99 6.7-8.4 ~10523=78, ~10807=59...(15) HA ARG 35 - HE3 LYS 34 poor 20 66 30 - 6.7-8.8 HB2 GLU 37 - HE3 LYS 34 far 12 83 15 - 5.8-9.9 HA ARG 35 - HB3 ASP 30 poor 10 44 95 25 5.4-7.1 11165/10824=14, ~2480=7 HA ARG 35 - HE2 LYS 34 far 3 68 5 - 6.8-8.5 HB3 GLU 37 - HE2 LYS 34 far 0 78 0 - 6.9-10.3 HB3 GLU 37 - HE3 LYS 34 far 0 76 0 - 7.1-10.2 HB2 GLU 37 - HE2 LYS 34 far 0 85 0 - 7.2-9.8 HB2 PRO 33 - HE3 LYS 34 far 0 97 0 - 7.8-8.4 HB3 LYS 34 - HB3 ASP 30 far 0 75 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 563 from cnoeabs.peaks (1.50, 3.05, 41.80 ppm; 3.69 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.9-3.8 3.7=99, 2.9/572=22...(20) HG2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.3-4.2 3.7=99, 2.9/572=30...(18) HB3 LEU 29 + HB3 ASP 30 OK 38 68 100 56 3.6-4.1 6132/3.8=42, ~10848=7...(5) HB2 LEU 29 + HB3 ASP 30 OK 20 46 95 47 3.6-4.4 6131/3.8=31, ~10848=7...(5) QB ALA 135 - HE2 LYS 86 far 0 40 0 - 5.0-5.3 QB ALA 135 - HE3 LYS 86 far 0 42 0 - 5.6-6.7 HG3 LYS 85 - HE2 LYS 86 far 0 45 0 - 6.8-7.4 HG3 LYS 85 - HE3 LYS 86 far 0 47 0 - 7.0-8.7 HG2 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.9-9.6 QB ALA 134 - HE2 LYS 86 far 0 47 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 49 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 564 from cnoeabs.peaks (1.63, 3.05, 41.80 ppm; 3.98 A): 2 out of 15 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.0-3.2 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-3.7 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.1-8.7 HG3 ARG 144 - HE3 LYS 86 far 0 60 0 - 7.6-16.7 HB2 LEU 87 - HE3 LYS 86 far 0 59 0 - 7.8-9.4 HG2 ARG 140 - HE3 LYS 86 far 0 38 0 - 8.2-10.7 HB2 LEU 87 - HE2 LYS 86 far 0 57 0 - 8.3-9.0 HG3 ARG 144 - HE2 LYS 86 far 0 58 0 - 8.3-16.2 HG2 ARG 144 - HE3 LYS 86 far 0 38 0 - 8.7-16.8 HG2 ARG 140 - HE2 LYS 86 far 0 37 0 - 8.8-9.7 HG2 ARG 141 - HE3 LYS 86 far 0 45 0 - 8.9-12.3 HB3 LEU 26 - HB3 ASP 30 far 0 72 0 - 9.3-10.2 HG13 ILE 136 - HE2 LYS 86 far 0 39 0 - 9.4-10.1 HG2 ARG 144 - HE2 LYS 86 far 0 37 0 - 9.5-17.4 HG13 ILE 136 - HE3 LYS 86 far 0 40 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 565 from cnoeabs.peaks (1.79, 3.05, 41.80 ppm; 3.17 A): 6 out of 20 assignments used, quality = 1.00: * HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 0 46 0 - 3.9-6.3 HB3 ARG 35 - HE3 LYS 34 far 0 69 0 - 7.1-10.5 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.4-8.6 HB3 ARG 35 - HE2 LYS 34 far 0 71 0 - 7.5-9.8 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 7.7-9.7 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 9.3-10.2 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 83 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 39 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 566 from cnoeabs.peaks (1.79, 3.05, 41.80 ppm; 3.17 A): 6 out of 20 assignments used, quality = 1.00: HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 * HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 0 46 0 - 3.9-6.3 HB3 ARG 35 - HE3 LYS 34 far 0 69 0 - 7.1-10.5 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.4-8.6 HB3 ARG 35 - HE2 LYS 34 far 0 71 0 - 7.5-9.8 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 7.7-9.7 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 9.3-10.2 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 83 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 39 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 567 from cnoeabs.peaks (3.05, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 66 66 - 100 HE3 LYS 86 + HE3 LYS 86 OK 63 63 - 100 HE2 LYS 86 + HE2 LYS 86 OK 60 60 - 100 Peak 568 from cnoeabs.peaks (3.06, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 71 71 - 100 HE3 LYS 86 + HE3 LYS 86 OK 66 66 - 100 HE2 LYS 86 + HE2 LYS 86 OK 63 63 - 100 Reference assignment not found: HE3 LYS 34 - HE2 LYS 34 Peak 571 from cnoeabs.peaks (4.07, 3.06, 41.80 ppm; 5.01 A): 4 out of 11 assignments used, quality = 0.95: * HA LYS 34 + HE3 LYS 34 OK 65 100 65 100 4.2-6.0 486/3.7=84, 549/2.9=64...(25) HD2 PRO 33 + HE2 LYS 34 OK 55 76 80 90 3.8-6.5 ~10523=41, 516/3.7=36...(10) HD2 PRO 33 + HE3 LYS 34 OK 54 78 75 93 4.8-6.6 ~10523=41, 516/3.7=36...(15) HA LYS 34 + HE2 LYS 34 OK 25 99 25 100 4.3-6.1 486/3.7=84, 549/2.9=64...(25) HD3 PRO 33 - HE2 LYS 34 poor 16 81 20 - 5.5-8.1 HD3 PRO 33 - HE3 LYS 34 far 0 83 0 - 6.5-8.2 HD2 PRO 33 - HB3 ASP 30 far 0 61 0 - 7.8-8.6 HA LEU 26 - HB3 ASP 30 far 0 85 0 - 7.8-8.6 HD3 PRO 33 - HB3 ASP 30 far 0 65 0 - 8.6-9.1 HA LYS 34 - HB3 ASP 30 far 0 86 0 - 8.8-10.4 HA LEU 132 - HE2 LYS 86 far 0 72 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 572 from cnoeabs.peaks (1.96, 3.06, 41.80 ppm; 3.97 A): 2 out of 6 assignments used, quality = 0.98: * HB2 LYS 34 + HE3 LYS 34 OK 94 100 95 99 2.7-4.7 4.6=64, 539/2.9=59...(24) HB2 LYS 34 + HE2 LYS 34 OK 69 99 70 99 2.8-4.7 4.6=64, 539/2.9=59...(24) HB2 GLU 142 - HE3 LYS 86 far 0 52 0 - 5.2-7.7 HB2 GLU 142 - HE2 LYS 86 far 0 51 0 - 6.4-8.5 HB2 LYS 34 - HB3 ASP 30 far 0 86 0 - 6.8-8.9 QE MET 113 - HE2 LYS 86 far 0 36 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 573 from cnoeabs.peaks (2.03, 3.06, 41.80 ppm; 5.11 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.0-4.2 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.1-4.5 4.6=100 HA ARG 35 - HB3 ASP 30 far 3 52 5 - 5.4-7.1 HB2 GLU 37 - HE3 LYS 34 far 0 85 0 - 5.8-9.9 HA ARG 35 - HE3 LYS 34 far 0 68 0 - 6.7-8.8 HB2 PRO 33 - HE2 LYS 34 far 0 97 0 - 6.7-8.4 HA ARG 35 - HE2 LYS 34 far 0 66 0 - 6.8-8.5 HB3 GLU 37 - HE2 LYS 34 far 0 76 0 - 6.9-10.3 HB3 GLU 37 - HE3 LYS 34 far 0 78 0 - 7.1-10.2 HB2 GLU 37 - HE2 LYS 34 far 0 83 0 - 7.2-9.8 HB2 PRO 33 - HE3 LYS 34 far 0 99 0 - 7.8-8.4 HB3 LYS 34 - HB3 ASP 30 far 0 86 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 574 from cnoeabs.peaks (1.50, 3.06, 41.80 ppm; 3.81 A increased from 3.39 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 3.3-4.2 3.7=100 HG2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.9-3.8 3.7=100 HB3 LEU 29 + HB3 ASP 30 OK 46 78 100 59 3.6-4.1 6132/3.8=45, 2.9/2748=8...(5) HB2 LEU 29 + HB3 ASP 30 OK 27 54 100 50 3.6-4.4 6131/3.8=34, 2.9/2748=8...(5) QB ALA 135 - HE2 LYS 86 far 0 46 0 - 5.0-5.3 QB ALA 135 - HE3 LYS 86 far 0 47 0 - 5.6-6.7 HG3 LYS 85 - HE2 LYS 86 far 0 51 0 - 6.8-7.4 HG3 LYS 85 - HE3 LYS 86 far 0 52 0 - 7.0-8.7 HG2 LYS 34 - HB3 ASP 30 far 0 86 0 - 7.9-9.6 QB ALA 134 - HE2 LYS 86 far 0 53 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 54 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 575 from cnoeabs.peaks (1.63, 3.06, 41.80 ppm; 3.78 A): 2 out of 15 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-3.7 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.0-3.2 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 86 0 - 7.1-8.7 HG3 ARG 144 - HE3 LYS 86 far 0 66 0 - 7.6-16.7 HB2 LEU 87 - HE3 LYS 86 far 0 65 0 - 7.8-9.4 HG2 ARG 140 - HE3 LYS 86 far 0 43 0 - 8.2-10.7 HB2 LEU 87 - HE2 LYS 86 far 0 64 0 - 8.3-9.0 HG3 ARG 144 - HE2 LYS 86 far 0 65 0 - 8.3-16.2 HG2 ARG 144 - HE3 LYS 86 far 0 43 0 - 8.7-16.8 HG2 ARG 140 - HE2 LYS 86 far 0 42 0 - 8.8-9.7 HG2 ARG 141 - HE3 LYS 86 far 0 50 0 - 8.9-12.3 HB3 LEU 26 - HB3 ASP 30 far 0 83 0 - 9.3-10.2 HG13 ILE 136 - HE2 LYS 86 far 0 44 0 - 9.4-10.1 HG2 ARG 144 - HE2 LYS 86 far 0 42 0 - 9.5-17.4 HG13 ILE 136 - HE3 LYS 86 far 0 45 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 576 from cnoeabs.peaks (1.79, 3.06, 41.80 ppm; 2.94 A): 6 out of 20 assignments used, quality = 1.00: HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.3-2.9 3.0=98, 2739/4.9=20...(27) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.2-3.0 3.0=98, 2739/4.9=20...(28) HB3 ARG 35 - HB3 ASP 30 far 0 54 0 - 3.9-6.3 HB3 ARG 35 - HE3 LYS 34 far 0 71 0 - 7.1-10.5 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.4-8.6 HB3 ARG 35 - HE2 LYS 34 far 0 69 0 - 7.5-9.8 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 7.7-9.7 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 9.3-10.2 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 83 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 86 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 44 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 86 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 577 from cnoeabs.peaks (1.79, 3.06, 41.80 ppm; 2.94 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.3-2.9 3.0=98, 2739/4.9=20...(27) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.2-3.0 3.0=98, 2739/4.9=20...(28) HB3 ARG 35 - HB3 ASP 30 far 0 54 0 - 3.9-6.3 HB3 ARG 35 - HE3 LYS 34 far 0 71 0 - 7.1-10.5 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.4-8.6 HB3 ARG 35 - HE2 LYS 34 far 0 69 0 - 7.5-9.8 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 7.7-9.7 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 9.3-10.2 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 83 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 86 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 44 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 86 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 578 from cnoeabs.peaks (3.05, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 77 77 - 100 HE3 LYS 86 + HE3 LYS 86 OK 69 69 - 100 HE2 LYS 86 + HE2 LYS 86 OK 67 67 - 100 Reference assignment not found: HE2 LYS 34 - HE3 LYS 34 Peak 579 from cnoeabs.peaks (3.06, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 81 81 - 100 HE3 LYS 86 + HE3 LYS 86 OK 72 72 - 100 HE2 LYS 86 + HE2 LYS 86 OK 70 70 - 100 Peak 581 from cnoeabs.peaks (7.31, 2.06, 58.74 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 35 + HA ARG 35 OK 100 100 100 100 2.8-2.9 2.8=100 H ASP 30 - HA ARG 35 far 0 100 0 - 5.0-6.5 H PHE 67 - HA ARG 35 far 0 83 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 582 from cnoeabs.peaks (2.06, 2.06, 58.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 35 + HA ARG 35 OK 100 100 - 100 Peak 583 from cnoeabs.peaks (1.40, 2.06, 58.74 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 39 - HA ARG 35 poor 16 63 25 - 4.8-6.6 HG2 LYS 36 - HA ARG 35 far 0 99 0 - 5.1-7.5 Violated in 0 structures by 0.00 A. Peak 584 from cnoeabs.peaks (1.77, 2.06, 58.74 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 99 100 100 99 3.2-3.8 6266/6252=49...(24) HD3 LYS 34 - HA ARG 35 far 0 71 0 - 7.0-7.9 HD2 LYS 34 - HA ARG 35 far 0 71 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 585 from cnoeabs.peaks (1.07, 2.06, 58.74 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.4-4.2 3.9=100 QD2 LEU 26 - HA ARG 35 far 0 100 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 586 from cnoeabs.peaks (0.96, 2.06, 58.74 ppm; 5.24 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 QD1 LEU 29 + HA ARG 35 OK 90 100 100 90 4.3-5.2 11472/8100=36...(13) HB2 LEU 39 + HA ARG 35 OK 29 83 35 100 4.7-6.5 3.3/6252=74, 3.2/8100=63...(22) QD1 LEU 116 - HA ARG 35 far 0 60 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 589 from cnoeabs.peaks (7.19, 2.06, 58.74 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + HA ARG 35 OK 100 100 100 100 3.5-3.5 3.6=100 H GLU 37 + HA ARG 35 OK 65 65 100 99 4.3-4.4 3.9/6195=71, 3.6/6234=60...(12) QD TYR 27 - HA ARG 35 far 0 95 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 591 from cnoeabs.peaks (2.73, 2.06, 58.74 ppm; 6.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 38 + HA ARG 35 OK 100 100 100 100 2.3-3.0 2.6/9777=89, 3.2/6234=87...(12) HB3 ASP 40 - HA ARG 35 far 0 71 0 - 7.8-8.4 HB3 TYR 70 - HA ARG 35 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 592 from cnoeabs.peaks (3.32, 2.06, 58.74 ppm; 6.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HA ARG 35 OK 100 100 100 100 3.8-4.6 2.6/9777=89, 3.2/6234=88...(10) Violated in 0 structures by 0.00 A. Peak 593 from cnoeabs.peaks (7.31, 1.40, 30.17 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.1-3.1 3.6=100 H ASP 30 + HB2 ARG 35 OK 67 100 100 67 3.2-4.4 602/1.8=29, 6135/2.9=23...(9) H PHE 67 - HB2 ARG 35 far 0 83 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 594 from cnoeabs.peaks (2.06, 1.40, 30.17 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HB2 ARG 35 far 0 68 0 - 6.2-7.0 HB2 PRO 33 - HB2 ARG 35 far 0 87 0 - 6.9-9.3 HB2 LEU 26 - HB2 ARG 35 far 0 92 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 595 from cnoeabs.peaks (1.40, 1.40, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 35 + HB2 ARG 35 OK 100 100 - 100 Peak 596 from cnoeabs.peaks (1.77, 1.40, 30.17 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 39 - HB2 ARG 35 far 5 100 5 - 4.4-5.9 HD3 LYS 34 - HB2 ARG 35 far 0 71 0 - 7.4-8.6 HD2 LYS 34 - HB2 ARG 35 far 0 71 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 597 from cnoeabs.peaks (1.07, 1.40, 30.17 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 26 + HB2 ARG 35 OK 30 100 35 86 6.5-7.9 10574/10977=70...(7) Violated in 0 structures by 0.00 A. Peak 598 from cnoeabs.peaks (0.96, 1.40, 30.17 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB2 ARG 35 OK 98 100 100 98 3.8-5.5 11472/10977=49...(18) HB2 LEU 39 + HB2 ARG 35 OK 33 83 40 100 5.5-8.3 3.2/10977=80, ~8111=70...(35) QD1 LEU 116 - HB2 ARG 35 far 0 60 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 601 from cnoeabs.peaks (7.19, 1.40, 30.17 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + HB2 ARG 35 OK 100 100 100 100 2.6-4.3 4.3=100 H GLU 37 + HB2 ARG 35 OK 59 65 95 94 4.8-6.1 6215/3.0=43...(10) QD TYR 27 - HB2 ARG 35 poor 19 95 20 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 602 from cnoeabs.peaks (7.31, 1.77, 30.17 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.5-3.6 3.6=100 H ASP 30 + HB3 ARG 35 OK 62 100 100 62 2.9-4.5 593/1.8=31, 6135/2.9=24...(7) H PHE 67 - HB3 ARG 35 far 0 83 0 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 603 from cnoeabs.peaks (2.06, 1.77, 30.17 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HB3 ARG 35 far 0 68 0 - 6.4-7.5 HB2 LEU 26 - HB3 ARG 35 far 0 92 0 - 6.4-10.1 HB2 PRO 33 - HB3 ARG 35 far 0 87 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 604 from cnoeabs.peaks (1.40, 1.77, 30.17 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 39 - HB3 ARG 35 far 0 63 0 - 4.9-8.2 HG2 LYS 36 - HB3 ARG 35 far 0 99 0 - 5.7-8.0 HG2 LYS 24 - HB3 ARG 35 far 0 99 0 - 8.1-12.8 HB2 LEU 69 - HB3 ARG 35 far 0 81 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 605 from cnoeabs.peaks (1.77, 1.77, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 35 + HB3 ARG 35 OK 100 100 - 100 Peak 606 from cnoeabs.peaks (1.07, 1.77, 30.17 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-2.9 2.9=100 QD2 LEU 26 + HB3 ARG 35 OK 56 100 80 70 5.5-7.7 10574/857=40...(7) Violated in 0 structures by 0.00 A. Peak 607 from cnoeabs.peaks (0.96, 1.77, 30.17 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB3 ARG 35 OK 96 100 100 96 3.1-5.4 586/3.0=39, 598/1.8=36...(14) HB2 LEU 39 + HB3 ARG 35 OK 75 83 90 100 5.1-8.0 ~10977=73, ~8111=70...(36) QD1 LEU 116 - HB3 ARG 35 far 0 60 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 610 from cnoeabs.peaks (7.19, 1.77, 30.17 ppm; 5.76 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + HB3 ARG 35 OK 100 100 100 100 2.8-4.2 4.3=100 H GLU 37 + HB3 ARG 35 OK 54 65 100 82 5.0-6.0 6215/3.0=47, 6214/3.6=37...(5) QD TYR 27 - HB3 ARG 35 poor 14 95 40 37 5.0-7.7 3.7/10807=20...(5) Violated in 0 structures by 0.00 A. Peak 612 from cnoeabs.peaks (2.06, 1.07, 26.58 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.4-4.2 3.9=100 HB2 LEU 26 + QD2 LEU 26 OK 89 89 100 100 2.9-3.1 3.1=100 HB2 LEU 26 - HG2 ARG 35 far 0 92 0 - 6.3-8.7 HB2 PRO 33 - HG2 ARG 35 far 0 87 0 - 6.4-10.0 HB3 GLN 62 - QD2 LEU 26 far 0 94 0 - 6.5-7.4 HA ARG 35 - QD2 LEU 26 far 0 99 0 - 6.7-7.5 HB3 LYS 34 - HG2 ARG 35 far 0 68 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 613 from cnoeabs.peaks (1.40, 1.07, 26.58 ppm; 3.67 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 39 - HG2 ARG 35 far 0 63 0 - 4.4-8.6 HG2 LYS 36 - HG2 ARG 35 far 0 99 0 - 4.4-8.9 HB3 LEU 39 - QD2 LEU 26 far 0 60 0 - 4.7-5.7 HB2 LEU 69 - QD2 LEU 26 far 0 78 0 - 5.9-6.5 HB2 ARG 35 - QD2 LEU 26 far 0 99 0 - 6.5-7.9 HG2 LYS 24 - QD2 LEU 26 far 0 97 0 - 7.0-8.8 HG LEU 116 - QD2 LEU 26 far 0 99 0 - 7.0-8.1 HG2 LYS 24 - HG2 ARG 35 far 0 99 0 - 7.8-11.9 HB2 LEU 69 - HG2 ARG 35 far 0 81 0 - 9.3-12.9 HG2 LYS 36 - QD2 LEU 26 far 0 97 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 614 from cnoeabs.peaks (1.77, 1.07, 26.58 ppm; 3.55 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 39 + HG2 ARG 35 OK 31 100 35 90 2.8-6.3 2.1/8111=41...(20) HG LEU 39 - QD2 LEU 26 far 0 98 0 - 4.7-5.5 HB3 ARG 35 - QD2 LEU 26 far 0 99 0 - 5.5-7.7 HG2 PRO 57 - QD2 LEU 26 far 0 87 0 - 6.4-7.3 HB3 MET 59 - QD2 LEU 26 far 0 95 0 - 7.1-9.4 HG LEU 95 - QD2 LEU 26 far 0 96 0 - 7.7-8.4 HD2 LYS 34 - HG2 ARG 35 far 0 71 0 - 8.0-10.3 HD3 LYS 34 - HG2 ARG 35 far 0 71 0 - 8.1-10.3 HB2 PRO 12 - QD2 LEU 26 far 0 97 0 - 8.6-17.0 HB3 ARG 55 - QD2 LEU 26 far 0 97 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 615 from cnoeabs.peaks (1.07, 1.07, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HG2 ARG 35 OK 100 100 - 100 QD2 LEU 26 + QD2 LEU 26 OK 98 98 - 100 Peak 616 from cnoeabs.peaks (0.96, 1.07, 26.58 ppm; 3.00 A): 2 out of 8 assignments used, quality = 1.00: * HG3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + QD2 LEU 26 OK 96 99 100 97 1.8-2.1 8075/2.1=49, 8060/276=31...(27) QD1 LEU 29 - HG2 ARG 35 poor 14 100 25 54 3.2-6.1 607/2.9=9, 11472/8111=9...(15) HB2 LEU 39 - HG2 ARG 35 far 0 83 0 - 4.2-8.4 HB2 LEU 39 - QD2 LEU 26 far 0 80 0 - 4.7-5.7 HG3 ARG 35 - QD2 LEU 26 far 0 99 0 - 5.2-8.2 QD1 LEU 116 - QD2 LEU 26 far 0 57 0 - 5.6-6.5 QD1 LEU 116 - HG2 ARG 35 far 0 60 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (2.06, 0.96, 26.58 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 LEU 26 - HG3 ARG 35 poor 15 92 35 48 6.1-9.5 ~606=19, ~597=12...(6) HB2 PRO 33 - HG3 ARG 35 poor 15 87 40 44 6.2-10.0 ~10606=33, ~10992=9, ~10990=7 HB3 LYS 34 - HG3 ARG 35 lone 1 68 45 2 5.6-8.6 Violated in 0 structures by 0.00 A. Peak 622 from cnoeabs.peaks (1.40, 0.96, 26.58 ppm; 6.00 A): 3 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 36 + HG3 ARG 35 OK 35 99 40 87 5.2-8.9 4.6/6199=59, ~10728=41...(10) HB3 LEU 39 + HG3 ARG 35 OK 34 63 55 100 4.4-9.0 ~8111=70, ~10759=68...(24) HG2 LYS 24 - HG3 ARG 35 far 0 99 0 - 7.4-11.6 HB2 LEU 69 - HG3 ARG 35 far 0 81 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 623 from cnoeabs.peaks (1.77, 0.96, 26.58 ppm; 6.59 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG3 ARG 35 OK 100 100 100 100 3.5-6.6 ~8111=90, ~10977=69...(24) HD2 LYS 34 - HG3 ARG 35 far 7 71 10 - 6.7-10.4 HD3 LYS 34 - HG3 ARG 35 far 7 71 10 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 624 from cnoeabs.peaks (1.07, 0.96, 26.58 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 - HG3 ARG 35 far 0 100 0 - 5.2-8.2 Violated in 0 structures by 0.00 A. Peak 625 from cnoeabs.peaks (0.96, 0.96, 26.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 35 + HG3 ARG 35 OK 100 100 - 100 Peak 647 from cnoeabs.peaks (7.19, 3.87, 59.28 ppm; 4.11 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HA LYS 36 OK 100 100 100 100 2.8-2.9 2.8=100 QD TYR 27 + HA LYS 36 OK 92 95 100 97 2.2-4.5 2.2/11205=56...(28) H GLU 37 + HA LYS 36 OK 65 65 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 648 from cnoeabs.peaks (3.87, 3.87, 59.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HA LYS 36 OK 100 100 - 100 Peak 649 from cnoeabs.peaks (1.87, 3.87, 59.28 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HA LYS 36 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 GLU 28 - HA LYS 36 far 0 90 0 - 8.4-10.0 HB2 LYS 24 - HA LYS 36 far 0 65 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 650 from cnoeabs.peaks (2.09, 3.87, 59.28 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 LEU 26 - HA LYS 36 far 0 87 0 - 5.6-7.6 HG2 PRO 33 - HA LYS 36 far 0 98 0 - 9.3-9.8 HB3 GLN 25 - HA LYS 36 far 0 100 0 - 9.6-11.6 HG3 PRO 33 - HA LYS 36 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 651 from cnoeabs.peaks (1.41, 3.87, 59.28 ppm; 4.33 A increased from 4.07 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.5-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 29 99 30 97 4.1-5.6 6185/11235=44, ~6195=35...(16) HG2 LYS 24 - HA LYS 36 far 0 100 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 652 from cnoeabs.peaks (1.59, 3.87, 59.28 ppm; 4.31 A increased from 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 HB2 LEU 66 - HA LYS 36 far 0 76 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 653 from cnoeabs.peaks (1.73, 3.87, 59.28 ppm; 4.53 A increased from 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.8-4.7 710/3.8=78, 6207/2.8=78...(26) Violated in 3 structures by 0.02 A. Peak 654 from cnoeabs.peaks (1.82, 3.87, 59.28 ppm; 4.87 A increased from 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.8-4.9 717=100, 6208/2.8=89...(27) HD2 LYS 34 - HA LYS 36 far 0 60 0 - 9.6-10.7 HD3 LYS 34 - HA LYS 36 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 655 from cnoeabs.peaks (3.02, 3.87, 59.28 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.3-5.8 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.8-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 95 100 95 100 2.9-7.7 5.4/11235=72...(13) HB2 PHE 67 + HA LYS 36 OK 60 68 100 88 5.8-6.5 4.4/9804=64...(9) HB3 ASP 65 - HA LYS 36 far 0 68 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 656 from cnoeabs.peaks (3.01, 3.87, 59.28 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.3-5.8 6.4=100 * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.8-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 95 100 95 100 2.9-7.7 5.4/11235=72...(13) HB2 PHE 67 + HA LYS 36 OK 57 65 100 88 5.8-6.5 4.4/9804=64...(9) HB3 ASP 65 - HA LYS 36 far 0 65 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 657 from cnoeabs.peaks (7.21, 3.87, 59.28 ppm; 3.65 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HA LYS 36 OK 100 100 100 100 3.5-3.5 3.6=100 QD TYR 27 + HA LYS 36 OK 82 93 95 92 2.2-4.5 2.2/11205=42...(25) H LYS 36 + HA LYS 36 OK 65 65 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 658 from cnoeabs.peaks (8.27, 3.87, 59.28 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 39 + HA LYS 36 OK 100 100 100 100 3.8-4.0 6253=100, 6267/8104=68...(13) H ASP 32 - HA LYS 36 far 0 97 0 - 7.0-8.2 H GLN 25 - HA LYS 36 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 659 from cnoeabs.peaks (0.98, 3.87, 59.28 ppm; 5.15 A increased from 4.84 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HA LYS 36 OK 100 100 100 100 3.0-5.3 3.2/8104=79, 3.3/6253=72...(15) HG3 ARG 35 + HA LYS 36 OK 70 83 85 99 3.5-6.4 4.5/11235=52...(20) QD1 LEU 29 - HA LYS 36 far 8 85 10 - 5.7-6.3 QD2 LEU 116 - HA LYS 36 far 0 63 0 - 9.1-9.8 QD1 LEU 116 - HA LYS 36 far 0 98 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 660 from cnoeabs.peaks (1.38, 3.87, 59.28 ppm; 5.08 A increased from 4.52 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 39 + HA LYS 36 OK 100 100 100 100 3.2-5.1 3.2/8104=77, 3.3/6253=71...(19) HB2 ARG 35 + HA LYS 36 OK 62 63 100 99 4.1-5.6 3.6/11235=59, ~6195=51...(17) Violated in 0 structures by 0.00 A. Peak 661 from cnoeabs.peaks (7.19, 1.87, 32.16 ppm; 3.90 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-3.6 6203=100, 6204/1.8=80...(13) QD TYR 27 + HB2 LYS 36 OK 90 95 95 100 2.5-4.5 3.7/10970=38, ~9779=30...(28) H GLU 37 + HB2 LYS 36 OK 64 65 100 98 3.5-4.1 4.5=63, 3.9/6203=56...(12) HE3 TRP 88 - HB3 LYS 76 far 0 62 0 - 7.1-8.0 HE3 TRP 88 - HB3 LYS 93 far 0 58 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 662 from cnoeabs.peaks (3.87, 1.87, 32.16 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.4-2.7 3.0=100 HA LEU 72 - HB3 LYS 76 far 0 51 0 - 5.4-6.3 HA LEU 72 - HB3 LYS 93 far 0 47 0 - 8.8-9.5 HB2 SER 127 - HB3 LYS 76 far 0 40 0 - 8.8-11.3 HD3 PRO 98 - HB3 LYS 93 far 0 33 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 663 from cnoeabs.peaks (1.87, 1.87, 32.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB2 LYS 36 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 93 93 - 100 HB2 LYS 48 + HB2 LYS 48 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 58 58 - 100 HB3 LYS 93 + HB3 LYS 93 OK 50 50 - 100 Peak 664 from cnoeabs.peaks (2.09, 1.87, 32.16 ppm; 2.94 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 - HB3 LYS 48 far 7 72 10 - 3.0-8.9 HD2 ARG 49 - HB2 LYS 48 far 0 71 0 - 3.6-9.1 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 5.8-6.3 HB2 LEU 26 - HB2 LYS 36 far 0 87 0 - 7.0-9.4 HG2 PRO 33 - HB2 LYS 36 far 0 98 0 - 7.1-8.9 HG3 PRO 33 - HB2 LYS 36 far 0 100 0 - 7.4-9.4 HG2 PRO 118 - HB3 LYS 48 far 0 92 0 - 7.9-10.8 HG2 GLU 122 - HB3 LYS 48 far 0 85 0 - 8.2-13.2 HG2 GLU 122 - HB2 LYS 48 far 0 83 0 - 9.0-13.5 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 665 from cnoeabs.peaks (1.41, 1.87, 32.16 ppm; 3.39 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 64 64 100 100 2.6-2.9 2.9=100 HB2 ARG 35 - HB2 LYS 36 far 10 99 10 - 3.9-6.8 HG2 ARG 49 - HB3 LYS 48 far 0 61 0 - 4.7-7.2 HG12 ILE 91 - HB3 LYS 76 far 0 60 0 - 5.4-6.2 HG2 ARG 49 - HB2 LYS 48 far 0 60 0 - 5.6-7.4 HG12 ILE 91 - HB3 LYS 93 far 0 55 0 - 6.9-7.1 HG2 LYS 24 - HB2 LYS 36 far 0 100 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 666 from cnoeabs.peaks (1.59, 1.87, 32.16 ppm; 3.40 A): 3 out of 13 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 48 + HB3 LYS 48 OK 90 90 100 100 2.4-2.9 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 89 89 100 100 2.2-2.9 2.9=100 HG3 ARG 49 - HB3 LYS 48 poor 17 70 50 48 3.2-8.1 1274/4.3=20...(7) HG3 ARG 49 - HB2 LYS 48 poor 14 69 20 - 3.9-7.9 HB2 LEU 87 - HB3 LYS 76 poor 12 47 25 - 3.6-6.3 HD2 LYS 85 - HB3 LYS 76 far 0 38 0 - 4.6-5.5 HD3 LYS 85 - HB3 LYS 76 far 0 52 0 - 5.4-6.8 HB2 LEU 126 - HB3 LYS 76 far 0 42 0 - 7.3-8.5 HB2 LEU 97 - HB3 LYS 93 far 0 58 0 - 7.5-8.3 HB2 LEU 79 - HB3 LYS 76 far 0 69 0 - 7.8-8.3 HB2 LEU 87 - HB3 LYS 93 far 0 44 0 - 9.7-10.2 HG LEU 108 - HB3 LYS 93 far 0 55 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 667 from cnoeabs.peaks (1.73, 1.87, 32.16 ppm; 3.52 A increased from 3.31 A): 2 out of 10 assignments used, quality = 1.00: * HD2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-3.5 3.6=91, 710/3.0=65...(25) HB3 GLU 81 + HB3 LYS 76 OK 48 68 100 70 3.0-4.0 707=36, 10061/8891=24...(7) HB2 GLU 81 - HB3 LYS 76 far 0 67 0 - 4.3-5.4 HG3 ARG 89 - HB3 LYS 93 far 0 62 0 - 4.4-7.8 HB2 ARG 49 - HB3 LYS 48 far 0 89 0 - 5.6-7.1 HB2 ARG 49 - HB2 LYS 48 far 0 88 0 - 5.8-6.8 HG LEU 95 - HB3 LYS 93 far 0 35 0 - 6.0-6.2 HB3 LEU 95 - HB3 LYS 93 far 0 32 0 - 7.7-7.9 HB ILE 83 - HB3 LYS 76 far 0 49 0 - 8.8-9.2 HG3 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 668 from cnoeabs.peaks (1.82, 1.87, 32.16 ppm; 4.11 A): 2 out of 11 assignments used, quality = 1.00: * HD3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.1-4.2 3.6=100 HB2 LYS 93 + HB3 LYS 93 OK 45 45 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB3 LYS 76 far 0 61 0 - 6.4-7.4 HB3 LEU 72 - HB3 LYS 93 far 0 57 0 - 7.6-8.1 HB3 LEU 126 - HB3 LYS 76 far 0 52 0 - 8.0-8.7 HB VAL 80 - HB3 LYS 76 far 0 69 0 - 8.2-8.9 HD2 LYS 34 - HB2 LYS 36 far 0 60 0 - 8.3-10.0 HD3 LYS 34 - HB2 LYS 36 far 0 60 0 - 8.8-10.7 HD3 LYS 86 - HB3 LYS 76 far 0 49 0 - 9.5-11.9 HB3 MET 68 - HB3 LYS 93 far 0 65 0 - 9.5-9.9 HB3 LYS 24 - HB2 LYS 36 far 0 73 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 671 from cnoeabs.peaks (7.21, 1.87, 32.16 ppm; 3.54 A): 3 out of 7 assignments used, quality = 1.00: * H GLU 37 + HB2 LYS 36 OK 100 100 100 100 3.5-4.1 6218=78, 6219/1.8=54...(10) QD TYR 27 + HB2 LYS 36 OK 87 93 95 99 2.5-4.5 3.7/10970=30, 682/1.8=24...(26) H LYS 36 + HB2 LYS 36 OK 63 65 100 97 2.2-3.6 3.9=72, 3.9/6218=39...(13) QD PHE 45 - HB3 LYS 48 far 0 92 0 - 4.4-6.6 QD PHE 45 - HB2 LYS 48 far 0 90 0 - 5.5-7.4 HE3 TRP 88 - HB3 LYS 76 far 0 58 0 - 7.1-8.0 HE3 TRP 88 - HB3 LYS 93 far 0 54 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 672 from cnoeabs.peaks (7.19, 2.09, 32.16 ppm; 4.12 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-3.6 3.9=100 QD TYR 27 + HB3 LYS 36 OK 94 95 100 100 1.9-3.8 3.7/10971=40, ~9779=34...(40) H GLU 37 + HB3 LYS 36 OK 65 65 100 99 3.7-4.2 4.5=75, 3.9/6204=55...(13) Violated in 0 structures by 0.00 A. Peak 673 from cnoeabs.peaks (3.87, 2.09, 32.16 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 SER 127 - HB2 PRO 129 far 0 44 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 674 from cnoeabs.peaks (1.87, 2.09, 32.16 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HB3 LYS 36 far 0 90 0 - 7.7-10.7 HB2 LYS 24 - HB3 LYS 36 far 0 65 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 675 from cnoeabs.peaks (2.09, 2.09, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 36 + HB3 LYS 36 OK 100 100 - 100 HB2 PRO 129 + HB2 PRO 129 OK 66 66 - 100 Peak 676 from cnoeabs.peaks (1.41, 2.09, 32.16 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 35 - HB3 LYS 36 far 0 99 0 - 5.3-7.1 HG2 LYS 24 - HB3 LYS 36 far 0 100 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 677 from cnoeabs.peaks (1.59, 2.09, 32.16 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HB2 PRO 129 far 0 76 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 678 from cnoeabs.peaks (1.73, 2.09, 32.16 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-4.1 3.6=100 Violated in 3 structures by 0.04 A. Peak 679 from cnoeabs.peaks (1.82, 2.09, 32.16 ppm; 4.25 A increased from 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.4-4.2 3.6=100 HD2 LYS 34 - HB3 LYS 36 far 0 60 0 - 9.6-11.1 HB VAL 80 - HB2 PRO 129 far 0 75 0 - 9.7-10.1 HB3 LYS 24 - HB3 LYS 36 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 680 from cnoeabs.peaks (3.02, 2.09, 32.16 ppm; 6.66 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.0-5.4 4.8=100 HD3 ARG 35 + HB3 LYS 36 OK 59 100 65 91 2.2-9.4 5.4/10784=60...(11) HB3 ASN 128 + HB2 PRO 129 OK 38 38 100 100 5.1-5.7 ~9519=92, ~9519=92...(39) HB2 PHE 67 - HB3 LYS 36 far 0 68 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 681 from cnoeabs.peaks (3.01, 2.09, 32.16 ppm; 6.66 A): 4 out of 5 assignments used, quality = 1.00: HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=100 * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.0-5.4 4.8=100 HD3 ARG 35 + HB3 LYS 36 OK 59 100 65 91 2.2-9.4 5.4/10784=60...(11) HB3 ASN 128 + HB2 PRO 129 OK 40 40 100 100 5.1-5.7 ~9519=92, ~9519=92...(39) HB2 PHE 67 - HB3 LYS 36 far 0 65 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 682 from cnoeabs.peaks (7.21, 2.09, 32.16 ppm; 3.73 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HB3 LYS 36 OK 100 100 100 100 3.7-4.2 6218/1.8=71, 6219=69...(13) QD TYR 27 + HB3 LYS 36 OK 93 93 100 99 1.9-3.8 3.7/10971=32, 671/1.8=27...(39) H LYS 36 + HB3 LYS 36 OK 65 65 100 99 2.9-3.6 3.9=85, 6203/1.8=46...(13) Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (7.19, 1.41, 25.32 ppm; 4.90 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.6-4.3 4.6=100 QD TYR 27 + HG2 LYS 36 OK 80 95 85 100 3.6-6.1 ~9779=63, 2.2/10777=59...(33) H GLU 37 + HG2 LYS 36 OK 65 65 100 100 2.5-4.1 6220=52, 6221/1.8=48...(23) Violated in 0 structures by 0.00 A. Peak 684 from cnoeabs.peaks (3.87, 1.41, 25.32 ppm; 4.38 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.5-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 685 from cnoeabs.peaks (1.87, 1.41, 25.32 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 28 - HG2 LYS 36 far 0 90 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 686 from cnoeabs.peaks (2.09, 1.41, 25.32 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HG2 PRO 33 - HG2 LYS 36 far 0 98 0 - 6.1-8.6 HG3 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.7-9.3 HB2 LEU 26 - HG2 LYS 36 far 0 87 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 687 from cnoeabs.peaks (1.41, 1.41, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 36 + HG2 LYS 36 OK 100 100 - 100 Peak 688 from cnoeabs.peaks (1.59, 1.41, 25.32 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 689 from cnoeabs.peaks (1.73, 1.41, 25.32 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 690 from cnoeabs.peaks (1.82, 1.41, 25.32 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 - HG2 LYS 36 far 0 60 0 - 7.1-10.1 HD3 LYS 34 - HG2 LYS 36 far 0 60 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 691 from cnoeabs.peaks (3.02, 1.41, 25.32 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=100 HD3 ARG 35 - HG2 LYS 36 poor 6 100 20 29 2.9-9.4 6209/4.6=10, 3.0/622=7...(6) HB2 PHE 67 - HG2 LYS 36 far 0 68 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 692 from cnoeabs.peaks (3.01, 1.41, 25.32 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=100 * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=100 HD3 ARG 35 - HG2 LYS 36 poor 20 100 20 - 2.9-9.4 HB2 PHE 67 - HG2 LYS 36 far 0 65 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (7.21, 1.41, 25.32 ppm; 4.31 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HG2 LYS 36 OK 100 100 100 100 2.5-4.1 6220=100, 6221/1.8=76...(23) H LYS 36 + HG2 LYS 36 OK 65 65 100 100 1.6-4.3 4.6=82, 3.9/6220=54...(19) QD TYR 27 + HG2 LYS 36 OK 60 93 65 100 3.6-6.1 ~9779=50, 2.2/10777=43...(33) Violated in 0 structures by 0.00 A. Peak 694 from cnoeabs.peaks (7.19, 1.59, 25.32 ppm; 5.26 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-4.1 4.6=100 QD TYR 27 + HG3 LYS 36 OK 95 95 100 100 4.1-5.4 2.2/9779=92...(31) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 2.4-4.1 3.9/6206=73, 4.4/9800=56...(20) Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (3.87, 1.59, 25.32 ppm; 4.38 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG3 LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from cnoeabs.peaks (1.87, 1.59, 25.32 ppm; 3.45 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.4-2.9 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.2-2.9 2.9=100 HB3 GLU 28 - HG3 LYS 36 far 0 90 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 697 from cnoeabs.peaks (2.09, 1.59, 25.32 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 49 - HG3 LYS 48 far 0 75 0 - 4.9-8.7 HG2 PRO 33 - HG3 LYS 36 far 0 98 0 - 6.2-8.9 HG3 PRO 33 - HG3 LYS 36 far 0 100 0 - 6.9-9.7 HG2 PRO 118 - HG3 LYS 48 far 0 95 0 - 8.2-11.3 HG2 GLU 122 - HG3 LYS 48 far 0 87 0 - 8.3-12.6 HB2 LEU 26 - HG3 LYS 36 far 0 87 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 698 from cnoeabs.peaks (1.41, 1.59, 25.32 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HG3 LYS 36 far 0 99 0 - 4.3-7.9 HG2 ARG 49 - HG3 LYS 48 far 0 63 0 - 5.1-7.9 HG2 LYS 24 - HG3 LYS 36 far 0 100 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 699 from cnoeabs.peaks (1.59, 1.59, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HG3 LYS 36 OK 100 100 - 100 HG3 LYS 48 + HG3 LYS 48 OK 93 93 - 100 Peak 700 from cnoeabs.peaks (1.73, 1.59, 25.32 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 49 + HG3 LYS 48 OK 35 92 45 85 3.2-8.2 6464/4.9=59, 3.0/1243=22...(12) Violated in 0 structures by 0.00 A. Peak 701 from cnoeabs.peaks (1.82, 1.59, 25.32 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 60 0 - 7.3-10.2 HD3 LYS 34 - HG3 LYS 36 far 0 60 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 702 from cnoeabs.peaks (3.02, 1.59, 25.32 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=100 HD3 ARG 35 - HG3 LYS 36 poor 8 100 20 41 3.4-9.5 6209/6206=14, ~622=9...(7) HB2 PHE 67 - HG3 LYS 36 far 0 68 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 703 from cnoeabs.peaks (3.01, 1.59, 25.32 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=100 HD3 ARG 35 - HG3 LYS 36 poor 20 100 20 - 3.4-9.5 HB2 PHE 67 - HG3 LYS 36 far 0 65 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 704 from cnoeabs.peaks (7.21, 1.59, 25.32 ppm; 4.37 A): 4 out of 4 assignments used, quality = 1.00: * H GLU 37 + HG3 LYS 36 OK 100 100 100 100 2.4-4.1 6221=100, 6220/1.8=83...(20) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 1.8-4.1 4.6=86, 3.9/6221=52...(15) QD TYR 27 + HG3 LYS 36 OK 51 93 55 100 4.1-5.4 2.2/9779=72, ~10777=36...(31) QD PHE 45 + HG3 LYS 48 OK 23 94 25 98 3.4-7.1 3.1/10469=50, ~8186=30...(22) Violated in 0 structures by 0.00 A. Peak 705 from cnoeabs.peaks (7.19, 1.73, 28.90 ppm; 5.01 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.7-4.0 6207=100, 6208/1.8=100...(21) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 1.7-3.4 3.9/6207=74, 3.6/653=69...(16) QD TYR 27 + HD2 LYS 36 OK 61 95 65 100 4.8-6.9 ~9779=52, 10794/2.9=47...(20) HE3 TRP 88 - HB3 GLU 81 far 0 87 0 - 9.0-9.6 HE3 TRP 88 - HB2 GLU 81 far 0 85 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 706 from cnoeabs.peaks (3.87, 1.73, 28.90 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 3.8-4.7 5.3=100 HB2 SER 127 - HB2 GLU 81 poor 18 57 100 31 4.1-6.8 10265/8784=29 HB2 SER 127 - HB3 GLU 81 lone 1 60 80 2 5.8-8.5 HA LEU 72 - HB3 GLU 81 far 0 74 0 - 9.0-9.3 HA LEU 72 - HB2 GLU 81 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 707 from cnoeabs.peaks (1.87, 1.73, 28.90 ppm; 3.49 A increased from 2.94 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.5 3.6=89, 3.0/710=64...(25) HB3 LYS 76 + HB3 GLU 81 OK 57 83 100 68 3.0-4.0 667=31, 8891/10061=23...(7) HB3 LYS 76 - HB2 GLU 81 far 0 80 0 - 4.3-5.4 HB3 LYS 85 - HB3 GLU 81 far 0 89 0 - 5.6-6.7 HB3 LYS 85 - HB2 GLU 81 far 0 86 0 - 7.1-8.0 HB3 GLU 28 - HD2 LYS 36 far 0 90 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 708 from cnoeabs.peaks (2.09, 1.73, 28.90 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-4.1 3.6=100 HG2 PRO 33 - HD2 LYS 36 far 0 98 0 - 5.8-8.5 HG3 PRO 33 - HD2 LYS 36 far 0 100 0 - 6.5-9.3 HB2 GLU 131 - HB2 GLU 81 far 0 91 0 - 7.7-10.3 HB VAL 73 - HB2 GLU 81 far 0 52 0 - 7.8-8.2 HB VAL 73 - HB3 GLU 81 far 0 55 0 - 7.8-8.0 HB2 GLU 131 - HB3 GLU 81 far 0 94 0 - 9.1-11.7 HB2 LEU 26 - HD2 LYS 36 far 0 87 0 - 9.4-11.6 Violated in 4 structures by 0.05 A. Peak 709 from cnoeabs.peaks (1.41, 1.73, 28.90 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 35 - HD2 LYS 36 far 0 99 0 - 4.1-7.5 HG12 ILE 91 - HB3 GLU 81 far 0 85 0 - 8.2-8.4 HG12 ILE 91 - HB2 GLU 81 far 0 82 0 - 9.4-9.7 HG2 LYS 24 - HD2 LYS 36 far 0 100 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 710 from cnoeabs.peaks (1.59, 1.73, 28.90 ppm; 2.92 A): 1 out of 13 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=98, 3.0/707=26...(15) HD2 LYS 85 - HB3 GLU 81 poor 17 57 30 - 3.3-4.3 HD3 LYS 85 - HB3 GLU 81 far 0 76 0 - 3.5-5.5 HD2 LYS 85 - HB2 GLU 81 far 0 55 0 - 4.4-5.9 HB2 LEU 126 - HB2 GLU 81 far 0 60 0 - 4.7-5.4 HD3 LYS 85 - HB2 GLU 81 far 0 73 0 - 4.7-6.9 HB2 LEU 87 - HB3 GLU 81 far 0 69 0 - 5.2-7.1 HB2 LEU 126 - HB3 GLU 81 far 0 62 0 - 6.0-6.9 HB2 LEU 79 - HB2 GLU 81 far 0 92 0 - 6.8-7.1 HB2 LEU 87 - HB2 GLU 81 far 0 67 0 - 6.9-8.8 HB2 LEU 79 - HB3 GLU 81 far 0 94 0 - 7.5-7.8 HG3 ARG 109 - HB3 GLU 81 far 0 83 0 - 9.6-10.8 HG3 ARG 109 - HB2 GLU 81 far 0 80 0 - 9.9-11.1 Violated in 1 structures by 0.00 A. Peak 711 from cnoeabs.peaks (1.73, 1.73, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HD2 LYS 36 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 90 90 - 100 Peak 712 from cnoeabs.peaks (1.82, 1.73, 28.90 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HD3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB2 GLU 81 far 0 91 0 - 4.2-4.3 HB3 LEU 126 - HB2 GLU 81 far 0 73 0 - 5.1-5.5 HB VAL 80 - HB3 GLU 81 far 0 94 0 - 5.5-5.7 HD2 LYS 34 - HD2 LYS 36 far 0 60 0 - 6.5-9.3 HB3 LEU 126 - HB3 GLU 81 far 0 76 0 - 6.5-7.1 HD3 LYS 34 - HD2 LYS 36 far 0 60 0 - 7.0-9.4 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 8.2-10.8 HD3 LYS 86 - HB2 GLU 81 far 0 69 0 - 9.2-11.8 HB2 ARG 124 - HB2 GLU 81 far 0 71 0 - 9.8-10.2 HB3 LEU 72 - HB3 GLU 81 far 0 86 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 713 from cnoeabs.peaks (3.02, 1.73, 28.90 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 35 - HD2 LYS 36 far 10 100 10 - 3.2-10.0 HB2 PHE 67 - HD2 LYS 36 far 0 68 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 714 from cnoeabs.peaks (3.01, 1.73, 28.90 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 35 - HD2 LYS 36 far 10 100 10 - 3.2-10.0 HB2 PHE 67 - HD2 LYS 36 far 0 65 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 715 from cnoeabs.peaks (7.21, 1.73, 28.90 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 37 + HD2 LYS 36 OK 100 100 100 100 1.7-3.4 6222=100, 6223/1.8=89...(16) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 1.7-4.0 2.8/653=64, 4.6/710=61...(20) QD TYR 27 - HD2 LYS 36 far 5 93 5 - 4.8-6.9 HE3 TRP 88 - HB3 GLU 81 far 0 83 0 - 9.0-9.6 HE3 TRP 88 - HB2 GLU 81 far 0 80 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (7.19, 1.82, 28.90 ppm; 5.37 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.8-3.7 6208=100, 6207/1.8=100...(21) H GLU 37 + HD3 LYS 36 OK 65 65 100 100 1.7-3.5 3.9/6208=84...(24) QD TYR 27 + HD3 LYS 36 OK 28 95 30 100 4.9-6.9 2.2/11490=61, ~9779=59...(20) Violated in 0 structures by 0.00 A. Peak 717 from cnoeabs.peaks (3.87, 1.82, 28.90 ppm; 4.82 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.8-4.9 654=100, 2.8/6208=88...(27) Violated in 1 structures by 0.00 A. Peak 718 from cnoeabs.peaks (1.87, 1.82, 28.90 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.1-4.2 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 0 90 0 - 9.4-13.1 Violated in 2 structures by 0.00 A. Peak 719 from cnoeabs.peaks (2.09, 1.82, 28.90 ppm; 4.18 A increased from 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.4-4.2 3.6=100 HG2 PRO 33 - HD3 LYS 36 far 0 98 0 - 5.4-6.9 HG3 PRO 33 - HD3 LYS 36 far 0 100 0 - 5.7-7.8 HB2 LEU 26 - HD3 LYS 36 far 0 87 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 720 from cnoeabs.peaks (1.41, 1.82, 28.90 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 35 - HD3 LYS 36 far 5 99 5 - 4.2-7.5 HG2 LYS 24 - HD3 LYS 36 far 0 100 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 721 from cnoeabs.peaks (1.59, 1.82, 28.90 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 722 from cnoeabs.peaks (1.73, 1.82, 28.90 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 723 from cnoeabs.peaks (1.82, 1.82, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 36 + HD3 LYS 36 OK 100 100 - 100 Peak 724 from cnoeabs.peaks (3.02, 1.82, 28.90 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 35 - HD3 LYS 36 far 0 100 0 - 4.8-9.4 HB2 PHE 67 - HD3 LYS 36 far 0 68 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 725 from cnoeabs.peaks (3.01, 1.82, 28.90 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 35 - HD3 LYS 36 far 0 100 0 - 4.8-9.4 HB2 PHE 67 - HD3 LYS 36 far 0 65 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 726 from cnoeabs.peaks (7.21, 1.82, 28.90 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 37 + HD3 LYS 36 OK 100 100 100 100 1.7-3.5 6223=100, 6222/1.8=88...(24) H LYS 36 + HD3 LYS 36 OK 65 65 100 100 1.8-3.7 3.9/6223=64, 2.8/654=63...(21) QD TYR 27 - HD3 LYS 36 far 14 93 15 - 4.9-6.9 Violated in 0 structures by 0.00 A. Peak 727 from cnoeabs.peaks (7.19, 3.02, 42.54 ppm; 6.80 A): 6 out of 6 assignments used, quality = 1.00: * H LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.0-5.3 6.7=100 H LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.8-5.5 6.7=100 QD TYR 27 + HE2 LYS 36 OK 94 95 100 100 4.8-7.4 2.2/11162=76...(12) QD TYR 27 + HE3 LYS 36 OK 90 94 95 100 5.5-8.2 10794/3.9=71, ~11162=67...(12) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 3.2-5.1 6223/3.0=52, 6222/3.0=52...(21) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 2.9-4.9 6223/3.0=52, 6222/3.0=52...(22) Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (3.87, 3.02, 42.54 ppm; 5.91 A increased from 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 5.3-5.8 653/3.0=92, 654/3.0=88...(25) HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.8-6.3 653/3.0=92, 654/3.0=88...(26) Violated in 0 structures by 0.00 A. Peak 730 from cnoeabs.peaks (2.09, 3.02, 42.54 ppm; 5.91 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=100 HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.0-5.4 4.8=100 HG2 PRO 33 + HE3 LYS 36 OK 58 98 65 91 4.6-7.4 3.8/10615=46...(10) HG3 PRO 33 + HE3 LYS 36 OK 44 100 50 89 4.8-7.8 3.8/10615=46...(9) HG3 PRO 33 - HE2 LYS 36 far 5 100 5 - 6.3-8.9 HG2 PRO 33 - HE2 LYS 36 far 5 98 5 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 731 from cnoeabs.peaks (1.41, 3.02, 42.54 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=87, ~710=40...(21) HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=87, ~710=40...(21) HB2 ARG 35 - HE3 LYS 36 far 0 99 0 - 5.6-8.8 HB2 ARG 35 - HE2 LYS 36 far 0 99 0 - 6.1-9.2 HG2 LYS 24 - HE2 LYS 36 far 0 100 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 732 from cnoeabs.peaks (1.59, 3.02, 42.54 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=93, 710/3.0=73...(19) HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=93, 710/3.0=73...(18) Violated in 0 structures by 0.00 A. Peak 733 from cnoeabs.peaks (1.73, 3.02, 42.54 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 734 from cnoeabs.peaks (1.82, 3.02, 42.54 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 60 0 - 5.9-9.2 HD3 LYS 34 - HE3 LYS 36 far 0 60 0 - 7.0-9.6 HD2 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.6-10.2 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 735 from cnoeabs.peaks (3.02, 3.02, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Peak 736 from cnoeabs.peaks (3.01, 3.02, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Reference assignment not found: HE3 LYS 36 - HE2 LYS 36 Peak 737 from cnoeabs.peaks (7.21, 3.02, 42.54 ppm; 5.40 A): 5 out of 6 assignments used, quality = 1.00: * H GLU 37 + HE2 LYS 36 OK 100 100 100 100 3.2-5.1 6223/3.0=91, 6222/3.0=88...(21) H GLU 37 + HE3 LYS 36 OK 100 100 100 100 2.9-4.9 6223/3.0=91, 6222/3.0=88...(22) QD TYR 27 + HE2 LYS 36 OK 73 93 80 98 4.8-7.4 2.2/11162=62, ~11490=42...(12) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 4.0-5.3 6.7=52, ~653=50, ~653=50...(22) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 3.8-5.5 6.7=52, ~653=50, ~653=50...(23) QD TYR 27 - HE3 LYS 36 far 14 93 15 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 738 from cnoeabs.peaks (7.19, 3.01, 42.54 ppm; 6.80 A): 6 out of 6 assignments used, quality = 1.00: * H LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.8-5.5 6.7=100 H LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.0-5.3 6.7=100 QD TYR 27 + HE2 LYS 36 OK 94 94 100 100 4.8-7.4 2.2/11162=76...(12) QD TYR 27 + HE3 LYS 36 OK 90 95 95 100 5.5-8.2 10794/3.9=71, ~11162=67...(12) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 2.9-4.9 6223/3.0=52, 6222/3.0=52...(22) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 3.2-5.1 6223/3.0=52, 6222/3.0=52...(21) Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (3.87, 3.01, 42.54 ppm; 5.91 A increased from 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.8-6.3 653/3.0=92, 654/3.0=88...(26) HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 5.3-5.8 653/3.0=92, 654/3.0=88...(25) Violated in 0 structures by 0.00 A. Peak 741 from cnoeabs.peaks (2.09, 3.01, 42.54 ppm; 5.91 A): 4 out of 6 assignments used, quality = 1.00: HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=100 * HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.0-5.4 4.8=100 HG2 PRO 33 + HE3 LYS 36 OK 58 98 65 91 4.6-7.4 3.8/10615=46...(10) HG3 PRO 33 + HE3 LYS 36 OK 44 100 50 89 4.8-7.8 3.8/10615=46...(9) HG3 PRO 33 - HE2 LYS 36 far 5 100 5 - 6.3-8.9 HG2 PRO 33 - HE2 LYS 36 far 5 98 5 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 742 from cnoeabs.peaks (1.41, 3.01, 42.54 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=87, ~710=40...(21) * HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=87, ~710=40...(21) HB2 ARG 35 - HE3 LYS 36 far 0 99 0 - 5.6-8.8 HB2 ARG 35 - HE2 LYS 36 far 0 99 0 - 6.1-9.2 HG2 LYS 24 - HE2 LYS 36 far 0 100 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 743 from cnoeabs.peaks (1.59, 3.01, 42.54 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=93, 710/3.0=73...(19) * HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=93, 710/3.0=73...(18) Violated in 0 structures by 0.00 A. Peak 744 from cnoeabs.peaks (1.73, 3.01, 42.54 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 745 from cnoeabs.peaks (1.82, 3.01, 42.54 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 60 0 - 5.9-9.2 HD3 LYS 34 - HE3 LYS 36 far 0 60 0 - 7.0-9.6 HD2 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.6-10.2 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 746 from cnoeabs.peaks (3.02, 3.01, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Reference assignment not found: HE2 LYS 36 - HE3 LYS 36 Peak 747 from cnoeabs.peaks (3.01, 3.01, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Peak 748 from cnoeabs.peaks (7.21, 3.01, 42.54 ppm; 5.40 A): 5 out of 6 assignments used, quality = 1.00: * H GLU 37 + HE3 LYS 36 OK 100 100 100 100 2.9-4.9 6223/3.0=91, 6222/3.0=88...(22) H GLU 37 + HE2 LYS 36 OK 100 100 100 100 3.2-5.1 6223/3.0=91, 6222/3.0=88...(21) QD TYR 27 + HE2 LYS 36 OK 73 93 80 98 4.8-7.4 2.2/11162=62, ~11490=42...(12) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 3.8-5.5 6.7=52, ~653=50, ~653=50...(23) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 4.0-5.3 6.7=52, ~653=50, ~653=50...(22) QD TYR 27 - HE3 LYS 36 far 14 93 15 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 749 from cnoeabs.peaks (7.21, 4.02, 58.63 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 37 + HA GLU 37 OK 100 100 100 100 2.9-2.9 2.8=100 H LYS 36 - HA GLU 37 far 0 65 0 - 5.0-5.2 QD TYR 27 - HA GLU 37 far 0 93 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 750 from cnoeabs.peaks (4.02, 4.02, 58.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HA GLU 37 OK 100 100 - 100 HA GLU 81 + HA GLU 81 OK 92 92 - 100 Peak 751 from cnoeabs.peaks (2.01, 4.02, 58.63 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LYS 34 - HA GLU 37 far 0 85 0 - 6.7-7.7 HB2 PRO 33 - HA GLU 37 far 0 65 0 - 8.5-9.7 QE MET 113 - HA GLU 81 far 0 69 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 752 from cnoeabs.peaks (2.01, 4.02, 58.63 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 34 - HA GLU 37 far 0 78 0 - 6.7-7.7 QE MET 113 - HA GLU 81 far 0 75 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 753 from cnoeabs.peaks (2.23, 4.02, 58.63 ppm; 3.73 A increased from 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.6-3.9 774=100, 1.8/754=72...(13) Violated in 2 structures by 0.02 A. Peak 754 from cnoeabs.peaks (2.38, 4.02, 58.63 ppm; 3.79 A increased from 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.2-4.2 3.8=96, 1.8/774=80...(13) Violated in 2 structures by 0.04 A. Peak 755 from cnoeabs.peaks (7.87, 4.02, 58.63 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 38 + HA GLU 37 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 83 - HA GLU 81 poor 16 55 30 - 4.0-4.8 HD22 ASN 139 - HA GLU 81 far 0 64 0 - 7.7-9.3 H ALA 135 - HA GLU 81 far 0 71 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 756 from cnoeabs.peaks (8.57, 4.02, 58.63 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 40 + HA GLU 37 OK 97 100 100 97 3.8-4.2 3.3/757=50, 6273=42...(15) H LYS 85 + HA GLU 81 OK 84 85 100 99 3.8-4.0 3.1/6919=61, 6948=49...(12) Violated in 0 structures by 0.00 A. Peak 757 from cnoeabs.peaks (2.83, 4.02, 58.63 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASP 40 + HA GLU 37 OK 99 100 100 99 3.6-4.1 877=92, 1.8/883=56...(10) HB3 ASP 41 - HA GLU 37 poor 16 63 25 - 4.5-6.1 Violated in 0 structures by 0.00 A. Peak 758 from cnoeabs.peaks (2.75, 4.02, 58.63 ppm; 3.98 A): 3 out of 6 assignments used, quality = 0.99: * HB3 ASP 40 + HA GLU 37 OK 96 100 100 96 2.6-3.0 1.8/877=63, 883=45...(11) HB3 ASN 84 + HA GLU 81 OK 54 55 100 98 2.5-4.5 1.8/2553=70, 4.0/6919=49...(9) HB2 ASP 41 + HA GLU 37 OK 34 87 75 52 3.7-5.7 3.8/6289=35, 796/4.9=16...(4) HB2 PHE 38 - HA GLU 37 far 0 71 0 - 5.6-5.7 HE3 LYS 76 - HA GLU 81 far 0 89 0 - 8.7-11.0 HE2 LYS 76 - HA GLU 81 far 0 91 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 759 from cnoeabs.peaks (7.21, 2.01, 30.23 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.8 6228=77, 6230/3.0=59...(14) H GLU 37 + HB3 GLU 37 OK 100 100 100 100 3.5-3.6 4.0=75, 6228/1.8=68...(13) H LYS 36 - HB2 GLU 37 far 0 65 0 - 4.4-5.0 H LYS 36 - HB3 GLU 37 far 0 64 0 - 5.9-6.1 QD TYR 27 - HB2 GLU 37 far 0 93 0 - 7.2-9.3 QD TYR 27 - HB3 GLU 37 far 0 92 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 760 from cnoeabs.peaks (4.02, 2.01, 30.23 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 761 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Peak 762 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Reference assignment not found: HB3 GLU 37 - HB2 GLU 37 Peak 763 from cnoeabs.peaks (2.23, 2.01, 30.23 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 764 from cnoeabs.peaks (2.38, 2.01, 30.23 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 765 from cnoeabs.peaks (7.87, 2.01, 30.23 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB2 GLU 37 OK 99 100 100 99 2.5-4.1 4.6=74, 6231/4.0=59...(8) H PHE 38 + HB3 GLU 37 OK 98 100 100 99 3.1-3.9 4.6=74, 6231/4.0=59...(7) Violated in 0 structures by 0.00 A. Peak 766 from cnoeabs.peaks (7.21, 2.01, 30.23 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 37 + HB3 GLU 37 OK 100 100 100 100 3.5-3.6 4.0=75, 6228/1.8=68...(13) H GLU 37 + HB2 GLU 37 OK 99 100 100 100 2.2-2.8 6228=77, 6230/3.0=59...(14) H LYS 36 - HB2 GLU 37 far 0 64 0 - 4.4-5.0 H LYS 36 - HB3 GLU 37 far 0 65 0 - 5.9-6.1 QD TYR 27 - HB2 GLU 37 far 0 92 0 - 7.2-9.3 QD TYR 27 - HB3 GLU 37 far 0 93 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 767 from cnoeabs.peaks (4.02, 2.01, 30.23 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 768 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Reference assignment not found: HB2 GLU 37 - HB3 GLU 37 Peak 769 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Peak 770 from cnoeabs.peaks (2.23, 2.01, 30.23 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 771 from cnoeabs.peaks (2.38, 2.01, 30.23 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 772 from cnoeabs.peaks (7.87, 2.01, 30.23 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: H PHE 38 + HB2 GLU 37 OK 99 100 100 99 2.5-4.1 4.6=74, 6231/4.0=59...(8) * H PHE 38 + HB3 GLU 37 OK 99 100 100 99 3.1-3.9 4.6=74, 6231/4.0=59...(7) Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (7.21, 2.23, 36.00 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.1-3.3 6229=97, 6230/1.8=77...(14) H LYS 36 - HG2 GLU 37 poor 13 65 20 - 3.9-5.2 QD TYR 27 - HG2 GLU 28 far 4 73 5 - 3.6-5.9 QD TYR 27 - HG2 GLU 37 far 0 93 0 - 7.0-8.7 H LYS 36 - HG2 GLU 28 far 0 48 0 - 7.3-9.3 H GLU 37 - HG2 GLU 28 far 0 84 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 774 from cnoeabs.peaks (4.02, 2.23, 36.00 ppm; 3.60 A increased from 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.6-3.9 753=100, 754/1.8=68...(14) HA GLN 25 - HG2 GLU 28 far 0 59 0 - 5.4-6.1 Violated in 2 structures by 0.03 A. Peak 775 from cnoeabs.peaks (2.01, 2.23, 36.00 ppm; 2.91 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 98 100 100 98 2.2-2.8 3.0=91, 3.0/774=36...(8) HB3 GLU 37 + HG2 GLU 37 OK 98 100 100 98 2.9-3.0 3.0=91, 3.0/774=36...(7) HB3 LYS 34 - HG2 GLU 37 far 4 85 5 - 3.3-6.3 HB2 PRO 33 - HG2 GLU 37 far 0 65 0 - 5.8-7.6 HB2 PRO 33 - HG2 GLU 28 far 0 48 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 776 from cnoeabs.peaks (2.01, 2.23, 36.00 ppm; 2.91 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 37 + HG2 GLU 37 OK 98 100 100 98 2.2-2.8 3.0=91, 3.0/774=36...(8) * HB3 GLU 37 + HG2 GLU 37 OK 98 100 100 98 2.9-3.0 3.0=91, 3.0/774=36...(7) HB3 LYS 34 - HG2 GLU 37 far 4 78 5 - 3.3-6.3 Violated in 0 structures by 0.00 A. Peak 777 from cnoeabs.peaks (2.23, 2.23, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG2 GLU 37 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 75 75 - 100 Peak 778 from cnoeabs.peaks (2.38, 2.23, 36.00 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG2 GLU 28 far 0 67 0 - 7.3-9.2 HG2 GLN 25 - HG2 GLU 28 far 0 83 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 779 from cnoeabs.peaks (7.87, 2.23, 36.00 ppm; 4.91 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + HG2 GLU 37 OK 100 100 100 100 1.9-4.8 6241=100, 6231/773=85...(7) Violated in 0 structures by 0.00 A. Peak 780 from cnoeabs.peaks (7.21, 2.38, 36.00 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.5-3.4 6230=91, 773/1.8=62...(17) HE3 TRP 88 + HB ILE 91 OK 86 86 100 99 2.1-2.6 8998/2.1=55, 8993/3.2=30...(20) H LYS 36 - HG3 GLU 37 far 0 65 0 - 4.4-5.5 QD TYR 27 - HG3 GLU 37 far 0 93 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 781 from cnoeabs.peaks (4.02, 2.38, 36.00 ppm; 3.75 A increased from 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-4.2 754=97, 774/1.8=78...(13) HA LEU 69 + HB ILE 91 OK 46 70 75 87 4.2-4.4 11533/2.1=51...(11) HB THR 107 - HB ILE 91 far 0 96 0 - 8.2-8.7 Violated in 2 structures by 0.00 A. Peak 782 from cnoeabs.peaks (2.01, 2.38, 36.00 ppm; 3.10 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 8 85 10 - 3.2-7.5 QE MET 59 - HB ILE 91 far 0 68 0 - 5.3-6.5 HB2 GLU 90 - HB ILE 91 far 0 88 0 - 5.3-6.5 HB2 PRO 33 - HG3 GLU 37 far 0 65 0 - 6.3-8.1 HB3 GLU 90 - HB ILE 91 far 0 94 0 - 6.5-6.8 HB2 GLN 111 - HB ILE 91 far 0 85 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 783 from cnoeabs.peaks (2.01, 2.38, 36.00 ppm; 3.10 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 8 78 10 - 3.2-7.5 QE MET 59 - HB ILE 91 far 0 75 0 - 5.3-6.5 HB2 GLU 90 - HB ILE 91 far 0 83 0 - 5.3-6.5 HB3 GLU 90 - HB ILE 91 far 0 96 0 - 6.5-6.8 HB2 GLN 111 - HB ILE 91 far 0 89 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 784 from cnoeabs.peaks (2.23, 2.38, 36.00 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 90 - HB ILE 91 far 0 65 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 785 from cnoeabs.peaks (2.38, 2.38, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HG3 GLU 37 OK 100 100 - 100 HB ILE 91 + HB ILE 91 OK 96 96 - 100 Peak 786 from cnoeabs.peaks (7.87, 2.38, 36.00 ppm; 4.86 A increased from 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HG3 GLU 37 OK 100 100 100 100 2.1-4.8 6242=94, 6231/6230=86...(8) H ILE 83 - HB ILE 91 far 0 60 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 787 from cnoeabs.peaks (7.87, 4.17, 60.77 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 119 - HA GLU 120 far 0 42 0 - 5.2-5.5 H ILE 83 - HA TRP 88 far 0 53 0 - 6.2-6.9 HD22 ASN 139 - HA TRP 88 far 0 62 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 788 from cnoeabs.peaks (4.17, 4.17, 60.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 38 + HA PHE 38 OK 100 100 - 100 HA TRP 88 + HA TRP 88 OK 89 89 - 100 HA GLU 120 + HA GLU 120 OK 53 53 - 100 Peak 789 from cnoeabs.peaks (2.73, 4.17, 60.77 ppm; 4.14 A): 2 out of 11 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 120 + HA GLU 120 OK 54 54 100 100 2.4-3.0 3.0=100 HE2 LYS 76 - HA TRP 88 far 0 48 0 - 5.6-8.0 HB3 TYR 70 - HA GLU 120 far 0 54 0 - 5.7-7.8 HB3 ASP 40 - HA PHE 38 far 0 71 0 - 5.7-6.1 HB3 CYS 121 - HA GLU 120 far 0 40 0 - 5.8-6.6 HB3 TYR 70 - HA PHE 38 far 0 100 0 - 8.1-8.7 HG3 MET 113 - HA GLU 120 far 0 39 0 - 9.2-12.9 HG3 MET 113 - HA TRP 88 far 0 68 0 - 9.3-13.2 HB2 ASN 84 - HA TRP 88 far 0 80 0 - 9.7-11.4 HB3 MET 46 - HA PHE 38 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 790 from cnoeabs.peaks (3.32, 4.17, 60.77 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 TRP 88 + HA TRP 88 OK 66 66 100 100 2.6-3.0 3.0=100 HD2 ARG 124 - HA GLU 120 far 0 36 0 - 4.8-6.3 HD3 ARG 109 - HA TRP 88 far 0 70 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 791 from cnoeabs.peaks (6.97, 4.17, 60.77 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HA PHE 38 OK 100 100 100 100 3.2-3.3 3.1=100 QE PHE 43 - HA PHE 38 far 0 60 0 - 7.5-7.8 QD PHE 38 - HA GLU 120 far 0 53 0 - 7.6-8.8 HD21 ASN 139 - HA TRP 88 far 0 70 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 792 from cnoeabs.peaks (6.28, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HA PHE 38 OK 100 100 100 100 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 3 53 100 5 6.0-7.0 4765=2 Violated in 0 structures by 0.00 A. Peak 794 from cnoeabs.peaks (8.27, 4.17, 60.77 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 39 + HA PHE 38 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 105 - HA TRP 88 far 0 76 0 - 6.5-6.8 H VAL 71 - HA GLU 120 far 0 30 0 - 8.4-9.6 H VAL 71 - HA PHE 38 far 0 68 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 795 from cnoeabs.peaks (7.38, 4.17, 60.77 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.95: * H ASP 41 + HA PHE 38 OK 95 100 100 95 4.1-4.3 6290=67, 6289/4.9=34...(8) QD PHE 43 - HA PHE 38 far 0 63 0 - 7.8-8.0 H GLY 77 - HA TRP 88 far 0 72 0 - 9.3-9.7 H GLY 77 - HA GLU 120 far 0 41 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 796 from cnoeabs.peaks (2.77, 4.17, 60.77 ppm; 4.37 A): 2 out of 10 assignments used, quality = 0.89: * HB2 ASP 41 + HA PHE 38 OK 80 100 100 80 3.2-4.9 3.8/795=53, 1.8/903=31...(5) HB3 ASP 41 + HA PHE 38 OK 46 65 95 74 3.3-5.0 3.8/795=53, 1.8/897=18...(5) HB3 TYR 119 - HA GLU 120 far 0 50 0 - 5.1-5.3 HE2 LYS 76 - HA TRP 88 far 0 79 0 - 5.6-8.0 HB3 ASP 40 - HA PHE 38 far 0 87 0 - 5.7-6.1 HE3 LYS 76 - HA TRP 88 far 0 84 0 - 5.8-7.9 HB3 TYR 119 - HA PHE 38 far 0 97 0 - 8.1-9.4 HG3 MET 113 - HA GLU 120 far 0 34 0 - 9.2-12.9 HG3 MET 113 - HA TRP 88 far 0 62 0 - 9.3-13.2 HB3 ASN 84 - HA TRP 88 far 0 85 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 797 from cnoeabs.peaks (2.80, 4.17, 60.77 ppm; 4.88 A): 2 out of 6 assignments used, quality = 0.95: * HB3 ASP 41 + HA PHE 38 OK 89 100 100 89 3.3-5.0 3.8/795=65, 903=48...(5) HB2 ASP 41 + HA PHE 38 OK 57 65 100 87 3.2-4.9 3.8/795=65, 1.8/903=39...(5) HB3 TYR 119 - HA GLU 120 poor 18 42 100 43 5.1-5.3 3.9/9424=42 HB2 ASP 40 - HA PHE 38 far 0 63 0 - 6.7-7.2 HB3 TYR 119 - HA PHE 38 far 0 89 0 - 8.1-9.4 HB3 ASN 84 - HA TRP 88 far 0 72 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 798 from cnoeabs.peaks (2.06, 2.73, 39.31 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 35 + HB2 PHE 38 OK 100 100 100 100 2.3-3.0 591=100, 9777/2.6=95...(12) HB3 LYS 34 + HB2 PHE 38 OK 57 68 100 83 4.7-5.5 ~8098=47, ~8098=39...(5) HA ARG 35 - HB3 TYR 70 far 0 74 0 - 8.0-9.5 HG2 PRO 118 - HB3 TYR 70 far 0 37 0 - 8.7-11.5 HB2 LEU 26 - HB2 PHE 38 far 0 92 0 - 9.4-10.3 HB2 PRO 33 - HB2 PHE 38 far 0 87 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 799 from cnoeabs.peaks (7.87, 2.73, 39.31 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.2-2.3 3.2=100 H TYR 119 - HB3 TYR 70 far 0 59 0 - 6.9-8.6 H PHE 38 - HB3 TYR 70 far 0 74 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 800 from cnoeabs.peaks (4.17, 2.73, 39.31 ppm; 4.55 A): 3 out of 6 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 67 + HB2 PHE 38 OK 68 71 100 97 4.6-5.0 3.7/8108=51, 9868/2.6=45...(11) HA PHE 67 + HB3 TYR 70 OK 40 45 100 90 3.4-4.4 8507/8504=42...(12) HG1 THR 74 - HB3 TYR 70 far 0 73 0 - 5.6-6.2 HA GLU 120 - HB3 TYR 70 far 0 72 0 - 5.7-7.8 HA PHE 38 - HB3 TYR 70 far 0 74 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 801 from cnoeabs.peaks (2.73, 2.73, 39.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 38 + HB2 PHE 38 OK 100 100 - 100 HB3 TYR 70 + HB3 TYR 70 OK 74 74 - 100 Peak 802 from cnoeabs.peaks (3.32, 2.73, 39.31 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 38 + HB2 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 - HB3 TYR 70 far 0 74 0 - 7.4-8.2 HD2 ARG 124 - HB3 TYR 70 far 0 50 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 803 from cnoeabs.peaks (6.97, 2.73, 39.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.5-2.6 2.6=100 QD PHE 38 - HB3 TYR 70 far 0 73 0 - 5.1-5.7 QE PHE 43 - HB3 TYR 70 far 0 37 0 - 7.2-8.6 QE PHE 43 - HB2 PHE 38 far 0 60 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 804 from cnoeabs.peaks (6.28, 2.73, 39.31 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HB2 PHE 38 OK 100 100 100 100 4.4-4.5 4.5=100 QE PHE 38 + HB3 TYR 70 OK 72 72 100 100 3.1-3.7 8490/6712=90...(11) Violated in 0 structures by 0.00 A. Peak 806 from cnoeabs.peaks (8.27, 2.73, 39.31 ppm; 5.27 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 39 + HB2 PHE 38 OK 100 100 100 100 2.5-2.8 4.4=100 H VAL 71 + HB3 TYR 70 OK 43 43 100 100 3.4-4.0 4.4=100 H ASP 32 - HB2 PHE 38 far 0 97 0 - 7.9-8.4 H VAL 71 - HB2 PHE 38 far 0 68 0 - 8.0-8.6 H LEU 39 - HB3 TYR 70 far 0 74 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 807 from cnoeabs.peaks (2.06, 3.32, 39.31 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 35 + HB3 PHE 38 OK 100 100 100 100 3.8-4.6 592=100, 9777/2.6=95...(10) HB3 LYS 34 + HB3 PHE 38 OK 57 68 100 83 4.1-4.9 ~8098=47, ~8098=39...(5) Violated in 0 structures by 0.00 A. Peak 808 from cnoeabs.peaks (7.87, 3.32, 39.31 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.8-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 809 from cnoeabs.peaks (4.17, 3.32, 39.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.4 3.0=100 HA PHE 67 - HB3 PHE 38 far 0 71 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 810 from cnoeabs.peaks (2.73, 3.32, 39.31 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 38 + HB3 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 70 - HB3 PHE 38 far 0 100 0 - 7.4-8.2 HB3 ASP 40 - HB3 PHE 38 far 0 71 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 811 from cnoeabs.peaks (3.32, 3.32, 39.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HB3 PHE 38 OK 100 100 - 100 Peak 812 from cnoeabs.peaks (6.97, 3.32, 39.31 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.3 2.6=100 QE PHE 43 - HB3 PHE 38 far 0 60 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 813 from cnoeabs.peaks (6.28, 3.32, 39.31 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + HB3 PHE 38 OK 100 100 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 815 from cnoeabs.peaks (8.27, 3.32, 39.31 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 39 + HB3 PHE 38 OK 100 100 100 100 3.9-4.1 4.4=100 H VAL 71 - HB3 PHE 38 far 0 68 0 - 8.2-8.7 H ASP 32 - HB3 PHE 38 far 0 97 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 816 from cnoeabs.peaks (8.27, 3.14, 57.29 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 39 + HA LEU 39 OK 100 100 100 100 2.8-2.9 2.9=100 H VAL 71 - HA LEU 39 far 0 68 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 817 from cnoeabs.peaks (3.14, 3.14, 57.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + HA LEU 39 OK 100 100 - 100 Peak 818 from cnoeabs.peaks (0.98, 3.14, 57.29 ppm; 5.29 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 29 + HA LEU 39 OK 73 85 100 86 5.3-5.7 11472/3.8=36, 839/3.0=31...(8) QD2 LEU 116 + HA LEU 39 OK 53 63 100 84 4.3-5.0 10692=46, 8143/8151=27...(9) QD1 LEU 116 - HA LEU 39 far 15 98 15 - 5.8-6.6 HG3 ARG 35 - HA LEU 39 far 0 83 0 - 6.5-9.4 QD2 LEU 69 - HA LEU 39 far 0 60 0 - 8.5-8.8 QG2 THR 51 - HA LEU 39 far 0 81 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 819 from cnoeabs.peaks (1.38, 3.14, 57.29 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 116 - HA LEU 39 far 10 68 15 - 6.9-8.3 HB2 ARG 35 - HA LEU 39 far 3 63 5 - 7.3-8.7 HB2 LEU 69 - HA LEU 39 far 0 99 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 821 from cnoeabs.peaks (0.02, 3.14, 57.29 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HA LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 822 from cnoeabs.peaks (0.67, 3.14, 57.29 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HA LEU 39 OK 100 100 100 100 1.8-2.2 862=100, 6268/2.9=62...(18) QD2 LEU 66 + HA LEU 39 OK 20 100 25 81 4.2-6.1 822=23, 8405/11436=18...(18) HB3 LEU 116 - HA LEU 39 far 0 97 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 825 from cnoeabs.peaks (-0.23, 3.14, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HA LEU 39 OK 100 100 100 100 3.2-3.7 3.8/6304=90...(9) Violated in 0 structures by 0.00 A. Peak 829 from cnoeabs.peaks (3.14, 0.98, 40.66 ppm; 6.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TYR 70 - HB2 LEU 39 far 0 99 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 830 from cnoeabs.peaks (0.98, 0.98, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 39 + HB2 LEU 39 OK 100 100 - 100 Peak 831 from cnoeabs.peaks (1.38, 0.98, 40.66 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HB2 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HB2 LEU 39 far 0 63 0 - 5.5-8.3 HG LEU 116 - HB2 LEU 39 far 0 68 0 - 7.8-10.2 HB2 LEU 69 - HB2 LEU 39 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 832 from cnoeabs.peaks (1.77, 0.98, 40.66 ppm; 5.63 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 30 100 30 100 5.1-8.0 ~10977=53, ~8111=50...(36) Violated in 0 structures by 0.00 A. Peak 833 from cnoeabs.peaks (0.02, 0.98, 40.66 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 834 from cnoeabs.peaks (0.67, 0.98, 40.66 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 66 + HB2 LEU 39 OK 49 100 50 98 4.0-6.1 ~11496=28, ~11497=26...(32) HB3 LEU 116 - HB2 LEU 39 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 837 from cnoeabs.peaks (8.27, 1.38, 40.66 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.4-3.6 3.3=100 H ASP 32 - HB3 LEU 39 far 0 97 0 - 9.1-11.0 H GLN 25 - HB3 LEU 39 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 838 from cnoeabs.peaks (3.14, 1.38, 40.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 TYR 70 - HB3 LEU 39 far 0 99 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 839 from cnoeabs.peaks (0.98, 1.38, 40.66 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 35 - HB3 LEU 39 far 4 83 5 - 4.4-9.0 QD1 LEU 29 - HB3 LEU 39 far 0 85 0 - 4.6-4.9 QD2 LEU 116 - HB3 LEU 39 far 0 63 0 - 5.5-7.2 QD1 LEU 116 - HB3 LEU 39 far 0 98 0 - 6.7-8.6 QD2 LEU 69 - HB3 LEU 39 far 0 60 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 840 from cnoeabs.peaks (1.38, 1.38, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 39 + HB3 LEU 39 OK 100 100 - 100 Peak 841 from cnoeabs.peaks (1.77, 1.38, 40.66 ppm; 6.70 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 39 OK 85 100 85 100 4.9-8.2 ~10977=72, ~8111=68...(34) Violated in 0 structures by 0.00 A. Peak 842 from cnoeabs.peaks (0.02, 1.38, 40.66 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 843 from cnoeabs.peaks (0.67, 1.38, 40.66 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 34 100 35 99 4.0-6.7 ~11496=29, ~11497=27...(30) HB3 LEU 116 - HB3 LEU 39 far 0 97 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 844 from cnoeabs.peaks (8.57, 1.38, 40.66 ppm; 6.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HB3 LEU 39 OK 100 100 100 100 2.2-3.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 845 from cnoeabs.peaks (8.27, 1.77, 26.52 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 39 + HG LEU 39 OK 100 100 100 100 2.2-2.6 4.7=100 H VAL 71 - HG LEU 72 far 0 32 0 - 6.7-6.9 H ASP 32 - HG LEU 39 far 0 97 0 - 8.0-8.6 H VAL 71 - HG LEU 39 far 0 68 0 - 8.1-8.6 H VAL 71 - HG LEU 95 far 0 39 0 - 8.3-8.5 H LEU 64 - HG LEU 95 far 0 51 0 - 8.6-9.2 H ALA 105 - HG LEU 95 far 0 56 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 846 from cnoeabs.peaks (3.14, 1.77, 26.52 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 3.0-3.2 3.7=100 HB2 TYR 70 + HG LEU 39 OK 28 99 70 41 7.0-8.0 ~8119=18, ~8119=15, ~10940=13 HB2 TYR 70 - HG LEU 72 far 0 56 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 847 from cnoeabs.peaks (0.98, 1.77, 26.52 ppm; 4.32 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 29 + HG LEU 39 OK 76 85 100 90 3.2-3.7 ~11064=44, 855/2.1=30...(15) HG3 ARG 35 + HG LEU 39 OK 28 83 35 98 3.5-6.6 ~8111=47, ~10977=30...(23) QD2 LEU 116 - HG LEU 39 far 0 63 0 - 5.5-6.3 QD2 LEU 69 - HG LEU 95 far 0 34 0 - 5.6-5.8 QD1 LEU 116 - HG LEU 39 far 0 98 0 - 6.2-7.2 QD1 LEU 29 - HG LEU 95 far 0 51 0 - 6.7-7.3 QD1 LEU 116 - HG LEU 95 far 0 64 0 - 7.5-8.1 QD2 LEU 69 - HG LEU 72 far 0 28 0 - 7.8-8.0 QD1 LEU 116 - HG LEU 72 far 0 54 0 - 8.2-8.6 QD2 LEU 69 - HG LEU 39 far 0 60 0 - 8.5-8.8 QD1 LEU 29 - HG LEU 72 far 0 42 0 - 8.8-9.8 QD2 LEU 116 - HG LEU 95 far 0 36 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 848 from cnoeabs.peaks (1.38, 1.77, 26.52 ppm; 6.03 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 69 + HG LEU 95 OK 66 66 100 100 6.1-6.4 9073/2.1=100, ~9066=74...(27) HB2 ARG 35 + HG LEU 39 OK 63 63 100 100 4.4-5.9 ~8111=69, ~8100=60...(29) HB2 LEU 69 - HG LEU 72 far 0 55 0 - 7.9-8.2 HB2 LEU 69 - HG LEU 39 far 0 99 0 - 8.2-8.6 HG LEU 116 - HG LEU 39 far 0 68 0 - 8.3-9.7 HB VAL 82 - HG LEU 72 far 0 56 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 849 from cnoeabs.peaks (1.77, 1.77, 26.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 39 + HG LEU 39 OK 100 100 - 100 HG LEU 95 + HG LEU 95 OK 59 59 - 100 HG LEU 72 + HG LEU 72 OK 51 51 - 100 Peak 850 from cnoeabs.peaks (0.02, 1.77, 26.52 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 39 - HG LEU 95 far 0 68 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 851 from cnoeabs.peaks (0.67, 1.77, 26.52 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HG LEU 39 far 0 100 0 - 5.5-6.2 QD2 LEU 66 - HG LEU 95 far 0 68 0 - 7.6-10.2 HB3 LEU 116 - HG LEU 39 far 0 97 0 - 9.0-9.7 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (8.57, 1.77, 26.52 ppm; 4.40 A increased from 3.91 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 40 + HG LEU 39 OK 100 100 100 100 4.1-4.3 6279/3.0=75...(10) H LEU 72 + HG LEU 72 OK 56 56 100 100 4.1-4.2 2141/2.1=94, 2149/2.1=84...(40) H LEU 72 - HG LEU 95 far 0 67 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 853 from cnoeabs.peaks (8.27, 0.02, 26.33 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.5-3.8 4.3=100 H ASP 32 - QD1 LEU 39 far 0 97 0 - 6.5-7.1 H GLN 25 - QD1 LEU 39 far 0 100 0 - 6.7-7.2 H VAL 71 - QD1 LEU 39 far 0 68 0 - 7.6-8.0 H LEU 64 - QD1 LEU 39 far 0 85 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 854 from cnoeabs.peaks (3.14, 0.02, 26.33 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 HB2 TYR 70 - QD1 LEU 39 far 0 99 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 855 from cnoeabs.peaks (0.98, 0.02, 26.33 ppm; 3.87 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 QD1 LEU 29 + QD1 LEU 39 OK 83 85 100 98 1.7-1.9 2.1/11064=50...(27) HG3 ARG 35 + QD1 LEU 39 OK 47 83 60 95 2.4-5.3 1.8/8111=54...(22) QD2 LEU 116 - QD1 LEU 39 far 0 63 0 - 5.2-5.8 QD1 LEU 116 - QD1 LEU 39 far 0 98 0 - 5.6-6.5 QD2 LEU 69 - QD1 LEU 39 far 0 60 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 856 from cnoeabs.peaks (1.38, 0.02, 26.33 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 HB2 ARG 35 + QD1 LEU 39 OK 28 63 45 99 3.6-5.0 2.9/8111=53, 3.0/8100=39...(31) HB2 LEU 69 - QD1 LEU 39 far 0 99 0 - 6.7-7.3 HG LEU 116 - QD1 LEU 39 far 0 68 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 857 from cnoeabs.peaks (1.77, 0.02, 26.33 ppm; 4.02 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 + QD1 LEU 39 OK 78 100 80 98 2.5-5.1 2.9/8111=49...(30) HB3 LYS 24 - QD1 LEU 39 far 0 71 0 - 8.0-8.9 HG2 PRO 57 - QD1 LEU 39 far 0 97 0 - 8.8-10.1 HD3 LYS 34 - QD1 LEU 39 far 0 83 0 - 9.4-11.0 HG LEU 95 - QD1 LEU 39 far 0 93 0 - 9.4-10.0 HD2 LYS 34 - QD1 LEU 39 far 0 83 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 858 from cnoeabs.peaks (0.02, 0.02, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD1 LEU 39 OK 100 100 - 100 Peak 859 from cnoeabs.peaks (0.67, 0.02, 26.33 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 1.9-1.9 2.1=100 QD2 LEU 66 - QD1 LEU 39 far 15 100 15 - 3.8-4.7 HB3 LEU 116 - QD1 LEU 39 far 0 97 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 860 from cnoeabs.peaks (8.57, 0.02, 26.33 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + QD1 LEU 39 OK 100 100 100 100 3.9-4.3 6281=100, 6279/3.2=90...(14) H LEU 72 - QD1 LEU 39 far 0 100 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 861 from cnoeabs.peaks (8.27, 0.67, 22.21 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + QD2 LEU 39 OK 100 100 100 100 3.4-3.7 6268=100, 6266/2.1=75...(11) H VAL 71 - QD2 LEU 39 far 0 68 0 - 6.1-6.4 H LEU 64 - QD2 LEU 39 far 0 85 0 - 7.7-8.2 H ASP 32 - QD2 LEU 39 far 0 97 0 - 8.2-8.7 H GLN 25 - QD2 LEU 39 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 862 from cnoeabs.peaks (3.14, 0.67, 22.21 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 39 + QD2 LEU 39 OK 98 100 100 98 1.8-2.2 3.9=74, 2.9/6268=54...(18) HB2 TYR 70 - QD2 LEU 39 far 0 99 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 863 from cnoeabs.peaks (0.98, 0.67, 22.21 ppm; 3.36 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 29 + QD2 LEU 39 OK 80 85 100 94 2.4-2.9 ~11064=25, 863=24...(24) QD2 LEU 116 + QD2 LEU 39 OK 50 63 100 80 3.2-3.8 9392/8122=20...(15) QD1 LEU 116 + QD2 LEU 39 OK 45 98 50 93 3.7-4.6 10690/11497=28...(17) HG3 ARG 35 - QD2 LEU 39 far 0 83 0 - 4.5-7.2 QD2 LEU 69 - QD2 LEU 39 far 0 60 0 - 5.5-5.8 QG2 THR 51 - QD2 LEU 39 far 0 81 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 864 from cnoeabs.peaks (1.38, 0.67, 22.21 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 HG LEU 116 - QD2 LEU 39 far 0 68 0 - 5.0-6.2 HB2 ARG 35 - QD2 LEU 39 far 0 63 0 - 5.1-6.7 HB2 LEU 69 - QD2 LEU 39 far 0 99 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 865 from cnoeabs.peaks (1.77, 0.67, 22.21 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 - QD2 LEU 39 far 0 100 0 - 4.4-6.3 HG2 PRO 57 - QD2 LEU 39 far 0 97 0 - 8.0-8.7 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 9.2-9.4 HD3 LYS 34 - QD2 LEU 39 far 0 83 0 - 9.7-11.1 HB3 LYS 24 - QD2 LEU 39 far 0 71 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 866 from cnoeabs.peaks (0.02, 0.67, 22.21 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.9-1.9 2.1=100 Violated in 0 structures by 0.00 A. Peak 867 from cnoeabs.peaks (0.67, 0.67, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 39 + QD2 LEU 39 OK 100 100 - 100 Peak 869 from cnoeabs.peaks (8.57, 4.42, 57.18 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HA ASP 40 OK 100 100 100 100 2.7-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 870 from cnoeabs.peaks (4.42, 4.42, 57.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + HA ASP 40 OK 100 100 - 100 Peak 871 from cnoeabs.peaks (2.83, 4.42, 57.18 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 872 from cnoeabs.peaks (2.75, 4.42, 57.18 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 40 + HA ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 43 - HA ASP 40 far 0 99 0 - 4.8-5.5 HB2 ASP 41 - HA ASP 40 far 0 87 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 71 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 873 from cnoeabs.peaks (7.38, 4.42, 57.18 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 41 + HA ASP 40 OK 100 100 100 100 3.5-3.6 3.6=100 QD PHE 43 + HA ASP 40 OK 50 63 100 80 1.9-2.8 2.7/875=41, 3.8/8138=26...(8) Violated in 0 structures by 0.00 A. Peak 875 from cnoeabs.peaks (2.69, 4.42, 57.18 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.91: * HB2 PHE 43 + HA ASP 40 OK 91 100 100 91 3.3-4.0 4.5/6340=43, 2.7/873=31...(10) HB3 TYR 115 - HA ASP 40 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 876 from cnoeabs.peaks (2.74, 4.42, 57.18 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.99: HB3 ASP 40 + HA ASP 40 OK 99 99 100 100 3.0-3.0 3.0=100 ! HB3 PHE 43 - HA ASP 40 far 0 100 0 - 4.8-5.5 HB2 ASP 41 - HA ASP 40 far 0 68 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 89 0 - 7.7-8.0 HB3 MET 46 - HA ASP 40 far 0 71 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 877 from cnoeabs.peaks (4.02, 2.83, 39.41 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 100 100 100 100 3.6-4.1 757=100, 883/1.8=60...(10) HB2 SER 138 - HB2 ASN 139 far 0 54 0 - 5.2-6.1 HB3 SER 138 - HB2 ASN 139 far 0 54 0 - 5.2-6.0 HA LYS 114 - HB3 ASN 54 far 0 65 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 878 from cnoeabs.peaks (8.57, 2.83, 39.41 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.2-2.5 3.3=100 H LYS 85 - HB2 ASN 139 far 0 73 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 879 from cnoeabs.peaks (4.42, 2.83, 39.41 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HA ASN 84 - HB2 ASN 139 far 0 77 0 - 5.9-6.8 HA PRO 57 - HB3 ASN 54 far 0 79 0 - 8.3-11.4 HA PRO 33 - HB2 ASP 40 far 0 93 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 880 from cnoeabs.peaks (2.83, 2.83, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HB2 ASP 40 OK 100 100 - 100 HB3 ASN 54 + HB3 ASN 54 OK 90 90 - 100 HB2 ASN 139 + HB2 ASN 139 OK 80 80 - 100 Peak 881 from cnoeabs.peaks (2.75, 2.83, 39.41 ppm; 2.50 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ASP 40 + HB2 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 + HB3 ASN 54 OK 90 90 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB2 ASP 40 far 0 87 0 - 5.5-7.1 HE2 LYS 114 - HB3 ASN 54 far 0 89 0 - 5.6-11.7 HB3 ASP 137 - HB2 ASN 139 far 0 78 0 - 6.9-7.1 HB2 PHE 38 - HB2 ASP 40 far 0 71 0 - 7.1-7.5 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 7.2-8.0 HB3 PHE 43 - HB3 ASN 54 far 0 87 0 - 7.3-9.6 HB3 ASN 84 - HB2 ASN 139 far 0 46 0 - 7.6-9.3 HG3 MET 113 - HB2 ASN 139 far 0 80 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 883 from cnoeabs.peaks (4.02, 2.75, 39.41 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.6-3.0 757/1.8=96, 6289/4.4=55...(11) Violated in 0 structures by 0.00 A. Peak 884 from cnoeabs.peaks (8.57, 2.75, 39.41 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.6-2.9 3.3=100 Violated in 0 structures by 0.00 A. Peak 885 from cnoeabs.peaks (4.42, 2.75, 39.41 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 40 + HB3 ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 57 - HB2 ASN 54 far 0 79 0 - 8.9-11.9 HA PRO 33 - HB3 ASP 40 far 0 93 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 886 from cnoeabs.peaks (2.83, 2.75, 39.41 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 40 + HB3 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 54 + HB2 ASN 54 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 ASP 41 - HB3 ASP 40 far 0 63 0 - 4.6-5.7 HE3 LYS 114 - HB2 ASN 54 far 0 88 0 - 7.6-12.5 Violated in 0 structures by 0.00 A. Peak 887 from cnoeabs.peaks (2.75, 2.75, 39.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 40 + HB3 ASP 40 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 90 90 - 100 Peak 889 from cnoeabs.peaks (7.38, 4.46, 57.45 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 41 + HA ASP 41 OK 100 100 100 100 2.8-2.8 2.9=100 QD PHE 43 - HA ASP 41 far 0 63 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 890 from cnoeabs.peaks (4.46, 4.46, 57.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HA ASP 41 OK 100 100 - 100 HA SER 103 + HA SER 103 OK 67 67 - 100 Peak 891 from cnoeabs.peaks (2.77, 4.46, 57.45 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASP 41 + HA ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 41 + HA ASP 41 OK 65 65 100 100 2.5-3.0 3.0=100 HB3 ASP 40 - HA ASP 41 poor 17 87 20 - 4.0-4.3 HB3 PHE 43 - HA ASP 41 far 0 68 0 - 6.9-7.2 HG3 GLN 111 - HA SER 103 far 0 68 0 - 9.2-12.3 HB3 TYR 119 - HA ASP 41 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 892 from cnoeabs.peaks (2.80, 4.46, 57.45 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 65 65 100 100 2.5-3.0 3.0=100 HB2 ASP 40 - HA ASP 41 far 0 63 0 - 5.5-5.6 HB3 ASN 139 - HA SER 103 far 0 70 0 - 8.6-10.1 HG3 GLN 111 - HA SER 103 far 0 54 0 - 9.2-12.3 HB2 ASN 139 - HA SER 103 far 0 45 0 - 9.6-11.0 HB3 TYR 119 - HA ASP 41 far 0 89 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 893 from cnoeabs.peaks (8.64, 4.46, 57.45 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA ASP 41 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 894 from cnoeabs.peaks (7.82, 4.46, 57.45 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.96: * H SER 44 + HA ASP 41 OK 96 100 100 96 3.3-3.6 6341=50, 6342/3.6=44...(12) H THR 110 - HA SER 103 far 0 69 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 895 from cnoeabs.peaks (4.16, 4.46, 57.45 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.99: HB3 SER 44 + HA ASP 41 OK 90 100 100 90 3.8-4.4 3.9/894=44, 1.8/999=21...(16) * HB2 SER 44 + HA ASP 41 OK 86 100 100 86 2.2-2.8 3.9/894=44, 999=25...(9) HA PHE 38 - HA ASP 41 far 0 98 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 896 from cnoeabs.peaks (4.16, 4.46, 57.45 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.99: * HB3 SER 44 + HA ASP 41 OK 90 100 100 90 3.8-4.4 3.9/894=44, 1.8/999=21...(16) HB2 SER 44 + HA ASP 41 OK 86 100 100 86 2.2-2.8 3.9/894=44, 999=25...(9) HA PHE 38 - HA ASP 41 far 0 98 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 897 from cnoeabs.peaks (4.17, 2.77, 41.76 ppm; 5.29 A): 5 out of 11 assignments used, quality = 1.00: * HA PHE 38 + HB2 ASP 41 OK 97 100 100 97 3.2-4.9 795/3.8=74, 796=64...(5) HB2 SER 44 + HB2 ASP 41 OK 97 98 100 98 4.4-5.4 895/3.0=42, 10730/3.8=42...(17) HA LYS 76 + HE3 LYS 76 OK 76 76 100 100 2.9-4.9 2296/3.0=85, 2307/3.0=82...(25) HA LYS 76 + HE2 LYS 76 OK 65 65 100 100 4.2-5.0 2296/3.0=85, 2307/3.0=82...(25) HA TRP 88 + HE2 LYS 76 OK 23 80 40 73 5.6-8.0 8930/11059=42...(7) HA TRP 88 - HE3 LYS 76 far 5 92 5 - 5.8-7.9 HB3 SER 44 - HB2 ASP 41 far 0 98 0 - 6.0-7.1 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 7.7-8.6 HG1 THR 74 - HE3 LYS 76 far 0 92 0 - 8.0-10.2 HG1 THR 74 - HE2 LYS 76 far 0 80 0 - 8.2-10.4 HA PHE 67 - HB2 ASP 41 far 0 71 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 898 from cnoeabs.peaks (7.38, 2.77, 41.76 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.4-3.6 3.8=100 H LYS 114 + HE2 LYS 114 OK 26 73 35 100 3.6-5.8 7406/3.7=54, 3776/3.7=53...(20) H GLY 77 - HE3 LYS 76 far 0 75 0 - 5.9-7.4 QD PHE 43 - HB2 ASP 41 far 0 63 0 - 6.6-7.6 H GLY 77 - HE2 LYS 76 far 0 63 0 - 6.9-7.5 QD PHE 43 - HE2 LYS 114 far 0 40 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 899 from cnoeabs.peaks (4.46, 2.77, 41.76 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HA SER 44 - HB2 ASP 41 far 0 97 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 900 from cnoeabs.peaks (2.77, 2.77, 41.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 41 + HB2 ASP 41 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 87 87 - 100 HE2 LYS 76 + HE2 LYS 76 OK 70 70 - 100 HE2 LYS 114 + HE2 LYS 114 OK 66 66 - 100 Peak 901 from cnoeabs.peaks (2.80, 2.77, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HB2 ASP 41 + HB2 ASP 41 OK 65 65 - 100 Reference assignment not found: HB3 ASP 41 - HB2 ASP 41 Peak 903 from cnoeabs.peaks (4.17, 2.80, 41.76 ppm; 4.99 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 44 + HB3 ASP 41 OK 96 98 100 98 4.1-5.4 896/3.0=39, 10730/3.8=37...(17) * HA PHE 38 + HB3 ASP 41 OK 95 100 100 95 3.3-5.0 795/3.8=68, 796/1.8=59...(5) HB3 SER 44 - HB3 ASP 41 far 10 98 10 - 5.4-7.0 HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.6-7.9 HA PHE 67 - HB3 ASP 41 far 0 71 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 904 from cnoeabs.peaks (7.38, 2.80, 41.76 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.4-3.6 3.8=100 QD PHE 43 - HB3 ASP 41 far 0 63 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 905 from cnoeabs.peaks (4.46, 2.80, 41.76 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 97 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 906 from cnoeabs.peaks (2.77, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HB3 ASP 41 + HB3 ASP 41 OK 65 65 - 100 Reference assignment not found: HB2 ASP 41 - HB3 ASP 41 Peak 907 from cnoeabs.peaks (2.80, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 41 + HB3 ASP 41 OK 100 100 - 100 Peak 908 from cnoeabs.peaks (8.64, 2.80, 41.76 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HB3 ASP 41 OK 100 100 100 100 2.6-3.7 4.5=100 Violated in 0 structures by 0.00 A. Peak 909 from cnoeabs.peaks (8.64, 3.45, 57.70 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA LEU 42 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 910 from cnoeabs.peaks (3.45, 3.45, 57.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 42 + HA LEU 42 OK 100 100 - 100 Peak 911 from cnoeabs.peaks (-0.23, 3.45, 57.70 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 912 from cnoeabs.peaks (0.87, 3.45, 57.70 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HA LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 913 from cnoeabs.peaks (0.81, 3.45, 57.70 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + HA LEU 42 OK 100 100 100 100 3.0-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 914 from cnoeabs.peaks (0.52, 3.45, 57.70 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-2.7 947=100, 6329/3.6=36...(16) Violated in 0 structures by 0.00 A. Peak 915 from cnoeabs.peaks (0.31, 3.45, 57.70 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HA LEU 42 OK 100 100 100 100 4.0-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 916 from cnoeabs.peaks (8.76, 3.45, 57.70 ppm; 5.85 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + HA LEU 42 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 917 from cnoeabs.peaks (8.80, 3.45, 57.70 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HA LEU 42 OK 100 100 100 100 3.4-3.7 3.5/918=85, 6338/3.6=67...(11) Violated in 0 structures by 0.00 A. Peak 918 from cnoeabs.peaks (3.51, 3.45, 57.70 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.93: * HB2 PHE 45 + HA LEU 42 OK 93 100 100 93 2.5-3.0 1022=52, 2.4/10746=37...(9) Violated in 0 structures by 0.00 A. Peak 919 from cnoeabs.peaks (3.46, 3.45, 57.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HA LEU 42 + HA LEU 42 OK 93 93 - 100 Reference assignment not found: HB3 PHE 45 - HA LEU 42 Peak 921 from cnoeabs.peaks (8.64, -0.23, 40.39 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.6-2.9 3.8=100 H LEU 69 - HB2 LEU 42 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 922 from cnoeabs.peaks (3.45, -0.23, 40.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 PHE 45 + HB2 LEU 42 OK 92 92 100 100 6.2-6.7 ~918=90, ~918=84...(14) Violated in 0 structures by 0.00 A. Peak 923 from cnoeabs.peaks (-0.23, -0.23, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB2 LEU 42 OK 100 100 - 100 Peak 924 from cnoeabs.peaks (0.87, -0.23, 40.39 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 56 - HB2 LEU 42 far 0 100 0 - 9.5-10.6 QD1 LEU 64 - HB2 LEU 42 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 925 from cnoeabs.peaks (0.81, -0.23, 40.39 ppm; 6.15 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + HB2 LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 926 from cnoeabs.peaks (0.52, -0.23, 40.39 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.2-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 927 from cnoeabs.peaks (0.31, -0.23, 40.39 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.6-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 932 from cnoeabs.peaks (-0.23, 0.87, 40.39 ppm; 6.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 933 from cnoeabs.peaks (0.87, 0.87, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HB3 LEU 42 OK 100 100 - 100 Peak 934 from cnoeabs.peaks (0.81, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 935 from cnoeabs.peaks (0.52, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB3 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 936 from cnoeabs.peaks (0.31, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.0-2.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 938 from cnoeabs.peaks (8.64, 0.81, 26.98 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 4.2-4.4 6314=93, 3.8/934=78...(9) H LEU 69 + QD1 LEU 95 OK 99 99 100 100 3.7-4.1 8466/2.1=93, 2.9/9066=68...(15) Violated in 0 structures by 0.00 A. Peak 939 from cnoeabs.peaks (3.45, 0.81, 26.98 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 42 + HG LEU 42 OK 100 100 100 100 3.0-3.3 3.7=100 HB3 PHE 45 + HG LEU 42 OK 92 92 100 100 6.2-6.9 ~8161=92, ~8161=89...(6) HD2 PRO 98 + QD1 LEU 95 OK 76 77 100 98 5.7-6.4 4.8/10096=90...(6) HB2 TYR 117 - HG LEU 42 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 941 from cnoeabs.peaks (0.87, 0.81, 26.98 ppm; 2.54 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LEU 42 + HG LEU 42 OK 94 100 100 94 2.6-2.7 934=87, 3.8/6314=15...(7) QD1 LEU 97 + QD1 LEU 95 OK 86 94 100 91 1.7-2.1 3228=25, 9116/9067=21...(28) QD2 LEU 97 + QD1 LEU 95 OK 65 77 100 85 1.9-2.6 3.1/10096=21...(25) QD1 LEU 64 + QD1 LEU 95 OK 23 97 100 23 1.8-2.0 3.9/10093=6, 1852/9074=5...(5) QD1 ILE 101 - QD1 LEU 95 far 0 87 0 - 4.5-5.0 QG2 ILE 56 - QD1 LEU 95 far 0 99 0 - 5.8-6.4 QG2 ILE 101 - QD1 LEU 95 far 0 92 0 - 6.4-6.8 QG2 ILE 56 - HG LEU 42 far 0 100 0 - 8.4-9.3 QD1 LEU 64 - HG LEU 42 far 0 98 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 942 from cnoeabs.peaks (0.81, 0.81, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HG LEU 42 OK 100 100 - 100 QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 Peak 943 from cnoeabs.peaks (0.52, 0.81, 26.98 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 42 - QD1 LEU 95 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 944 from cnoeabs.peaks (0.31, 0.81, 26.98 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 91 - QD1 LEU 95 far 0 91 0 - 5.5-5.8 QD2 LEU 42 - QD1 LEU 95 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 946 from cnoeabs.peaks (8.64, 0.52, 22.80 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + QD1 LEU 42 OK 100 100 100 100 4.1-4.4 4.4=100 H LEU 69 - QD1 LEU 42 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 947 from cnoeabs.peaks (3.45, 0.52, 22.80 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 42 + QD1 LEU 42 OK 99 100 100 99 2.3-2.7 914=86, 3.6/6329=32...(16) HB3 PHE 45 - QD1 LEU 42 far 0 92 0 - 5.1-5.6 HB2 TYR 117 - QD1 LEU 42 far 0 100 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 948 from cnoeabs.peaks (-0.23, 0.52, 22.80 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.2-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 949 from cnoeabs.peaks (0.87, 0.52, 22.80 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + QD1 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 64 - QD1 LEU 42 far 0 98 0 - 7.5-8.1 QG2 ILE 56 - QD1 LEU 42 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 950 from cnoeabs.peaks (0.81, 0.52, 22.80 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.2-9.6 QD2 LEU 126 - QD1 LEU 42 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 951 from cnoeabs.peaks (0.52, 0.52, 22.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD1 LEU 42 OK 100 100 - 100 Peak 952 from cnoeabs.peaks (0.31, 0.52, 22.80 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 955 from cnoeabs.peaks (3.45, 0.31, 25.30 ppm; 6.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 42 + QD2 LEU 42 OK 100 100 100 100 4.0-4.1 3.8=100 HB3 PHE 45 - QD2 LEU 42 far 0 92 0 - 7.0-7.5 HB2 TYR 117 - QD2 LEU 42 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 956 from cnoeabs.peaks (-0.23, 0.31, 25.30 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.6-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 957 from cnoeabs.peaks (0.87, 0.31, 25.30 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.0-2.2 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 0 100 0 - 5.9-6.7 QD1 LEU 64 - QD2 LEU 42 far 0 98 0 - 6.1-6.6 QD1 LEU 97 - QD2 LEU 42 far 0 96 0 - 9.2-10.1 QD2 LEU 97 - QD2 LEU 42 far 0 78 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 958 from cnoeabs.peaks (0.81, 0.31, 25.30 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 959 from cnoeabs.peaks (0.52, 0.31, 25.30 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 960 from cnoeabs.peaks (0.31, 0.31, 25.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD2 LEU 42 OK 100 100 - 100 Peak 962 from cnoeabs.peaks (8.76, 4.20, 61.03 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 43 + HA PHE 43 OK 100 100 100 100 2.8-2.8 2.8=100 H PHE 43 - HA PHE 45 far 0 57 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 963 from cnoeabs.peaks (4.20, 4.20, 61.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HA PHE 43 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 65 65 - 100 HA PHE 45 + HA PHE 45 OK 41 41 - 100 Peak 964 from cnoeabs.peaks (2.69, 4.20, 61.03 ppm; 6.02 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 43 + HA PHE 43 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 TYR 115 - HA PHE 43 far 5 100 5 - 5.2-8.1 HB2 PHE 43 - HA PHE 45 far 0 57 0 - 7.4-7.8 HB3 ASP 13 - HA ILE 101 far 0 76 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 965 from cnoeabs.peaks (2.74, 4.20, 61.03 ppm; 5.04 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 MET 46 + HA PHE 43 OK 70 71 100 99 3.8-4.9 1.8/971=83, 4.2/10486=58...(13) HB3 MET 46 - HA PHE 45 far 0 33 0 - 5.7-6.6 HB2 ASP 41 - HA PHE 45 far 0 32 0 - 6.2-8.3 HB2 ASP 41 - HA PHE 43 far 0 68 0 - 7.7-8.6 HB3 PHE 43 - HA PHE 45 far 0 57 0 - 7.9-8.2 HB3 ASP 40 - HA PHE 43 far 0 99 0 - 8.2-8.6 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 8.5-10.9 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 966 from cnoeabs.peaks (7.35, 4.20, 61.03 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 43 + HA PHE 43 OK 100 100 100 100 2.1-2.6 3.1=100 H ASP 41 - HA PHE 43 far 0 65 0 - 7.0-7.3 QD PHE 43 - HA PHE 45 far 0 57 0 - 7.9-8.3 H ASP 41 - HA PHE 45 far 0 30 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 970 from cnoeabs.peaks (8.54, 4.20, 61.03 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: * H MET 46 + HA PHE 43 OK 100 100 100 100 3.4-4.0 6355/3.6=65, 4.0/971=56...(20) H MET 46 + HA PHE 45 OK 57 57 100 100 3.5-3.6 3.6=100 H LYS 48 + HA PHE 45 OK 25 26 100 97 3.5-4.0 4.9/10671=39, 6431=32...(19) H LYS 48 - HA PHE 43 far 0 57 0 - 6.4-6.8 H LEU 108 - HA ILE 101 far 0 43 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 971 from cnoeabs.peaks (2.19, 4.20, 61.03 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HA PHE 43 OK 100 100 100 100 3.9-4.8 1084/10486=93...(15) HB2 MET 46 + HA PHE 45 OK 56 57 100 99 5.8-6.6 ~8172=68, ~10682=65...(8) Violated in 0 structures by 0.00 A. Peak 972 from cnoeabs.peaks (2.72, 4.20, 61.03 ppm; 5.19 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 3.8-4.9 1.8/971=86...(15) HB3 PHE 43 + HA PHE 43 OK 71 71 100 100 2.3-2.4 3.0=100 HB3 MET 46 - HA PHE 45 poor 17 57 30 - 5.7-6.6 HB3 TYR 115 - HA PHE 43 far 3 57 5 - 5.2-8.1 HB3 PHE 43 - HA PHE 45 far 0 33 0 - 7.9-8.2 HB2 ASN 54 - HA PHE 43 far 0 60 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 976 from cnoeabs.peaks (2.69, 2.69, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 43 + HB2 PHE 43 OK 100 100 - 100 Peak 977 from cnoeabs.peaks (2.74, 2.69, 36.36 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 43 + HB2 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 40 - HB2 PHE 43 far 0 99 0 - 6.0-6.7 HB3 MET 46 - HB2 PHE 43 far 0 71 0 - 6.6-7.8 HB2 ASP 41 - HB2 PHE 43 far 0 68 0 - 7.1-7.6 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 8.4-12.2 HB2 PHE 38 - HB2 PHE 43 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 984 from cnoeabs.peaks (4.20, 2.74, 36.36 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 43 + HB3 PHE 43 OK 100 100 100 100 2.3-2.4 3.0=100 HA PHE 45 - HB3 PHE 43 far 0 83 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 985 from cnoeabs.peaks (2.69, 2.74, 36.36 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + HB3 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB3 PHE 43 far 0 100 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 986 from cnoeabs.peaks (2.74, 2.74, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 43 + HB3 PHE 43 OK 100 100 - 100 Peak 991 from cnoeabs.peaks (7.82, 4.47, 61.36 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + HA SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 992 from cnoeabs.peaks (4.47, 4.47, 61.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 993 from cnoeabs.peaks (4.16, 4.47, 61.36 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 994 from cnoeabs.peaks (4.16, 4.47, 61.36 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 995 from cnoeabs.peaks (8.80, 4.47, 61.36 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HA SER 44 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 996 from cnoeabs.peaks (7.99, 4.47, 61.36 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA SER 44 OK 100 100 100 100 3.3-3.9 6395=100, 6434/6430=59...(11) H THR 51 - HA SER 44 far 0 76 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 997 from cnoeabs.peaks (2.36, 4.47, 61.36 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 99 100 100 99 3.6-4.2 1099=66, 1.8/1109=55...(13) HB3 GLN 47 + HA SER 44 OK 77 78 100 98 2.1-2.8 1.8/1099=60, 4.0/6395=50...(12) HG2 MET 46 - HA SER 44 far 0 57 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 998 from cnoeabs.peaks (2.33, 4.47, 61.36 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA SER 44 OK 100 100 100 100 2.1-2.8 1109=90, 1.8/1099=80...(13) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 3.6-4.2 1.8/1109=75, 1099=68...(12) Violated in 0 structures by 0.00 A. Peak 999 from cnoeabs.peaks (4.46, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-2.6 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 3.0-3.0 3.0=100 * HA ASP 41 + HB2 SER 44 OK 88 100 100 88 2.2-2.8 895=39, 894/3.9=38...(8) HA ASP 41 + HB3 SER 44 OK 64 100 70 91 3.8-4.4 896=41, 894/3.9=38...(16) Violated in 0 structures by 0.00 A. Peak 1000 from cnoeabs.peaks (7.82, 4.16, 62.87 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + HB2 SER 44 OK 95 100 100 95 2.2-2.4 3.9=69, 6352/1.8=37...(14) H SER 44 + HB3 SER 44 OK 94 100 100 94 2.8-3.6 3.9=69, 6353/1.8=38...(11) Violated in 0 structures by 0.00 A. Peak 1001 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 * HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 85 97 100 87 2.2-2.8 895=37, 894/3.9=36...(8) HA ASP 41 + HB3 SER 44 OK 62 97 70 90 3.8-4.4 896=39, 894/3.9=36...(16) Violated in 0 structures by 0.00 A. Peak 1002 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1003 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB3 SER 44 - HB2 SER 44 Peak 1004 from cnoeabs.peaks (8.80, 4.16, 62.87 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HB2 SER 44 OK 96 100 100 96 2.4-3.0 4.6=61, 6363/1.8=35...(12) H PHE 45 + HB3 SER 44 OK 95 100 100 95 3.3-3.9 4.6=61, 6363/1.8=35...(11) Violated in 0 structures by 0.00 A. Peak 1005 from cnoeabs.peaks (4.46, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-2.6 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 88 100 100 88 2.2-2.8 895=39, 894/3.9=38...(8) * HA ASP 41 + HB3 SER 44 OK 64 100 70 91 3.8-4.4 896=41, 894/3.9=38...(16) Violated in 0 structures by 0.00 A. Peak 1006 from cnoeabs.peaks (7.82, 4.16, 62.87 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: H SER 44 + HB2 SER 44 OK 95 100 100 95 2.2-2.4 3.9=69, 6352/1.8=37...(14) * H SER 44 + HB3 SER 44 OK 94 100 100 94 2.8-3.6 3.9=69, 6353/1.8=38...(11) Violated in 0 structures by 0.00 A. Peak 1007 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 85 97 100 87 2.2-2.8 895=37, 894/3.9=36...(8) HA ASP 41 + HB3 SER 44 OK 62 97 70 90 3.8-4.4 896=39, 894/3.9=36...(16) Violated in 0 structures by 0.00 A. Peak 1008 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB2 SER 44 - HB3 SER 44 Peak 1009 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1010 from cnoeabs.peaks (8.80, 4.16, 62.87 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: H PHE 45 + HB2 SER 44 OK 96 100 100 96 2.4-3.0 4.6=61, 6363/1.8=35...(12) * H PHE 45 + HB3 SER 44 OK 95 100 100 95 3.3-3.9 4.6=61, 6363/1.8=35...(11) Violated in 0 structures by 0.00 A. Peak 1011 from cnoeabs.peaks (8.80, 4.22, 60.96 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 45 + HA PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 45 - HA PHE 43 poor 20 57 35 - 4.0-4.8 Violated in 0 structures by 0.00 A. Peak 1012 from cnoeabs.peaks (4.22, 4.22, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 45 + HA PHE 45 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 41 41 - 100 Peak 1013 from cnoeabs.peaks (3.51, 4.22, 60.96 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 45 + HA PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PHE 45 - HA PHE 43 far 0 57 0 - 4.9-5.7 HD3 PRO 52 - HA PHE 43 far 0 38 0 - 7.6-8.5 HD3 PRO 52 - HA PHE 45 far 0 78 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1014 from cnoeabs.peaks (3.46, 4.22, 60.96 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.2-2.3 3.0=100 HA LEU 42 - HA PHE 43 far 0 48 0 - 4.7-4.8 HA LEU 42 - HA PHE 45 far 0 93 0 - 5.3-5.8 HB3 PHE 45 - HA PHE 43 far 0 57 0 - 6.5-7.3 HB2 TYR 117 - HA PHE 43 far 0 51 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1015 from cnoeabs.peaks (7.23, 4.22, 60.96 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 45 + HA PHE 45 OK 99 99 100 100 2.4-3.3 3.1=100 QD PHE 45 - HA PHE 43 far 0 54 0 - 4.6-5.9 Violated in 0 structures by 0.00 A. Peak 1018 from cnoeabs.peaks (8.54, 4.22, 60.96 ppm; 4.27 A): 3 out of 5 assignments used, quality = 1.00: * H MET 46 + HA PHE 45 OK 100 100 100 100 3.5-3.6 3.6=100 H MET 46 + HA PHE 43 OK 56 57 100 99 3.4-4.0 6355/3.6=49, 6379=35...(19) H LYS 48 + HA PHE 45 OK 55 57 100 96 3.5-4.0 3.8/1020=39, 6431=37...(18) H LYS 48 - HA PHE 43 far 0 26 0 - 6.4-6.8 H LEU 108 - HA ILE 101 far 0 63 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1019 from cnoeabs.peaks (8.51, 4.22, 60.96 ppm; 4.27 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 48 + HA PHE 45 OK 99 100 100 99 3.5-4.0 6431=86, 1183/10469=41...(16) H MET 46 + HA PHE 45 OK 57 57 100 100 3.5-3.6 3.6=100 H MET 46 + HA PHE 43 OK 25 26 100 97 3.4-4.0 5.1/9187=32, 6355/3.6=28...(18) H LYS 48 - HA PHE 43 far 0 57 0 - 6.4-6.8 H LEU 108 - HA ILE 101 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 4.44 A increased from 3.74 A): 2 out of 4 assignments used, quality = 0.99: HB3 LYS 48 + HA PHE 45 OK 98 99 100 98 3.1-4.5 1148=58, 2.9/10469=56...(13) * HB2 LYS 48 + HA PHE 45 OK 44 100 45 98 4.7-5.8 2.9/10469=56...(11) HB3 LYS 48 - HA PHE 43 far 0 55 0 - 8.2-8.8 HB2 LYS 48 - HA PHE 43 far 0 57 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1021 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.96: * HB3 LYS 48 + HA PHE 45 OK 90 100 95 94 3.1-4.5 1148=55, 2.9/10469=39...(11) HB ILE 101 + HA ILE 101 OK 65 65 100 100 3.0-3.0 3.0=100 HB2 LYS 48 - HA PHE 45 far 0 99 0 - 4.7-5.8 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 8.2-8.8 HB3 ARG 89 - HA ILE 101 far 0 68 0 - 9.7-10.9 HB2 LYS 48 - HA PHE 43 far 0 55 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1022 from cnoeabs.peaks (3.45, 3.51, 38.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + HB2 PHE 45 OK 100 100 100 100 2.5-3.0 918=100, 10746/2.4=37...(9) HB3 PHE 45 + HB2 PHE 45 OK 92 92 100 100 1.8-1.8 1.8=100 HB2 TYR 117 - HB2 PHE 45 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1023 from cnoeabs.peaks (8.80, 3.51, 38.81 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.1-2.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 1024 from cnoeabs.peaks (4.22, 3.51, 38.81 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 43 - HB2 PHE 45 far 12 83 15 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 1025 from cnoeabs.peaks (3.51, 3.51, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB2 PHE 45 OK 100 100 - 100 Peak 1026 from cnoeabs.peaks (3.46, 3.51, 38.81 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + HB2 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 + HB2 PHE 45 OK 91 93 100 97 2.5-3.0 918=86, 10746/2.4=32...(9) HB2 TYR 117 - HB2 PHE 45 far 0 96 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1027 from cnoeabs.peaks (7.23, 3.51, 38.81 ppm; 5.70 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 45 + HB2 PHE 45 OK 99 99 100 100 2.3-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 1031 from cnoeabs.peaks (3.45, 3.46, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB3 PHE 45 + HB3 PHE 45 OK 92 92 - 100 Reference assignment not found: HA LEU 42 - HB3 PHE 45 Peak 1032 from cnoeabs.peaks (8.80, 3.46, 38.81 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.9-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 1033 from cnoeabs.peaks (4.22, 3.46, 38.81 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.2-2.3 3.0=100 HA PHE 43 - HB3 PHE 45 far 0 83 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 1034 from cnoeabs.peaks (3.51, 3.46, 38.81 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB3 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1035 from cnoeabs.peaks (3.46, 3.46, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 45 + HB3 PHE 45 OK 100 100 - 100 Peak 1036 from cnoeabs.peaks (7.23, 3.46, 38.81 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 45 + HB3 PHE 45 OK 99 99 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1040 from cnoeabs.peaks (8.54, 3.90, 57.09 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HA MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 48 + HA MET 46 OK 48 57 100 84 4.0-4.4 4.6/10681=36...(13) H CYS 121 - HA MET 46 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1041 from cnoeabs.peaks (3.90, 3.90, 57.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HA MET 46 OK 100 100 - 100 Peak 1042 from cnoeabs.peaks (2.19, 3.90, 57.09 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HA MET 46 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1043 from cnoeabs.peaks (2.72, 3.90, 57.09 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + HA MET 46 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 TYR 115 - HA MET 46 far 0 57 0 - 7.2-9.6 HB3 PHE 43 - HA MET 46 far 0 71 0 - 7.5-8.0 HB3 CYS 121 - HA MET 46 far 0 97 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (2.39, 3.90, 57.09 ppm; 5.68 A): 3 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 3.6-3.9 4.1=100 QE MET 46 + HA MET 46 OK 60 60 100 100 3.8-4.3 5.2=100 HB3 PRO 118 + HA MET 46 OK 37 57 95 68 5.1-6.3 2.3/11504=37, ~2213=13...(7) HB2 GLN 47 - HA MET 46 far 0 57 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 1045 from cnoeabs.peaks (3.22, 3.90, 57.09 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 46 + HA MET 46 OK 100 100 100 100 3.6-3.8 4.1=100 HB3 TYR 117 - HA MET 46 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1046 from cnoeabs.peaks (2.42, 3.90, 57.09 ppm; 5.26 A): 4 out of 5 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 3.8-4.3 5.2=100 HG2 MET 46 + HA MET 46 OK 60 60 100 100 3.6-3.9 4.1=100 HB3 PRO 118 + HA MET 46 OK 34 100 50 69 5.1-6.3 2.3/11504=33...(7) HG3 GLN 47 + HA MET 46 OK 25 99 30 83 5.5-6.4 6409/3.6=44, 4.9/6433=36...(6) HG2 GLN 47 - HA MET 46 far 0 99 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 1047 from cnoeabs.peaks (7.99, 3.90, 57.09 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA MET 46 OK 100 100 100 100 3.5-3.5 3.6=100 H THR 51 + HA MET 46 OK 74 76 100 98 4.0-4.8 4.0/10501=57...(11) Violated in 0 structures by 0.00 A. Peak 1051 from cnoeabs.peaks (2.19, 2.19, 31.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 HB3 PRO 57 + HB3 PRO 57 OK 83 83 - 100 Peak 1052 from cnoeabs.peaks (2.72, 2.19, 31.86 ppm; 4.75 A): 1 out of 9 assignments used, quality = 1.00: * HB3 MET 46 + HB2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB2 MET 46 far 3 57 5 - 4.9-7.7 HB3 PHE 43 - HB2 MET 46 far 0 71 0 - 6.2-6.8 HB3 TYR 115 - HB3 PRO 57 far 0 46 0 - 7.2-9.0 HB3 ASP 16 - HB3 PRO 57 far 0 62 0 - 9.0-16.6 HG3 MET 113 - HB3 PRO 57 far 0 50 0 - 9.2-13.4 HB2 ASN 54 - HB2 MET 46 far 0 60 0 - 9.3-12.4 HB2 ASN 54 - HB3 PRO 57 far 0 48 0 - 9.4-12.2 HB3 TYR 70 - HB2 MET 46 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1053 from cnoeabs.peaks (2.39, 2.19, 31.86 ppm; 4.21 A): 2 out of 7 assignments used, quality = 1.00: * HG2 MET 46 + HB2 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 + HB2 MET 46 OK 60 60 100 100 1.9-2.5 4.2=100 HG2 MET 59 - HB3 PRO 57 far 0 88 0 - 5.2-8.4 HG3 MET 59 - HB3 PRO 57 far 0 89 0 - 5.7-8.7 HB3 PRO 118 - HB2 MET 46 far 0 57 0 - 5.9-7.4 HB2 GLN 47 - HB2 MET 46 far 0 57 0 - 5.9-6.8 QE MET 46 - HB3 PRO 57 far 0 48 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1055 from cnoeabs.peaks (2.42, 2.19, 31.86 ppm; 4.95 A): 2 out of 7 assignments used, quality = 1.00: * QE MET 46 + HB2 MET 46 OK 100 100 100 100 1.9-2.5 4.2=100 HG2 MET 46 + HB2 MET 46 OK 60 60 100 100 2.3-3.0 3.0=100 HG3 MET 59 - HB3 PRO 57 far 0 46 0 - 5.7-8.7 HB3 PRO 118 - HB2 MET 46 far 0 100 0 - 5.9-7.4 HG3 GLN 47 - HB2 MET 46 far 0 99 0 - 6.5-7.5 HG2 GLN 47 - HB2 MET 46 far 0 99 0 - 7.3-8.1 QE MET 46 - HB3 PRO 57 far 0 90 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1058 from cnoeabs.peaks (8.54, 2.72, 31.86 ppm; 5.54 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HB3 MET 46 OK 100 100 100 100 2.3-3.6 4.0=100 H LYS 48 + HB3 MET 46 OK 42 57 100 73 5.5-6.0 6434/4.6=34, 1040/3.0=29...(6) H CYS 121 - HB3 MET 46 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 1059 from cnoeabs.peaks (3.90, 2.72, 31.86 ppm; 5.84 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HB3 MET 46 OK 100 100 100 100 2.3-2.5 3.0=100 HA TYR 112 - HB3 MET 46 far 0 97 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1060 from cnoeabs.peaks (2.19, 2.72, 31.86 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1061 from cnoeabs.peaks (2.72, 2.72, 31.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 46 + HB3 MET 46 OK 100 100 - 100 Peak 1062 from cnoeabs.peaks (2.39, 2.72, 31.86 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HB3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 + HB3 MET 46 OK 60 60 100 100 1.8-2.9 4.2=100 HB3 PRO 118 - HB3 MET 46 far 9 57 15 - 5.2-7.1 HB2 GLN 47 - HB3 MET 46 far 0 57 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 1064 from cnoeabs.peaks (2.42, 2.72, 31.86 ppm; 4.96 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-2.9 4.2=100 HG2 MET 46 + HB3 MET 46 OK 60 60 100 100 2.4-3.0 3.0=100 HB3 PRO 118 - HB3 MET 46 far 15 100 15 - 5.2-7.1 HG3 GLN 47 - HB3 MET 46 far 0 99 0 - 6.7-7.6 HG2 GLN 47 - HB3 MET 46 far 0 99 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 1066 from cnoeabs.peaks (8.54, 2.39, 34.70 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * H MET 46 + HG2 MET 46 OK 100 100 100 100 3.0-3.7 9795/1.8=94, 5.1=78...(18) H LYS 48 + HG2 MET 46 OK 42 57 100 73 4.8-5.2 4.6/6402=37, 1040/4.1=19...(9) Violated in 0 structures by 0.00 A. Peak 1067 from cnoeabs.peaks (3.90, 2.39, 34.70 ppm; 6.39 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HG2 MET 46 OK 100 100 100 100 3.6-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 1068 from cnoeabs.peaks (2.19, 2.39, 34.70 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HG2 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1069 from cnoeabs.peaks (2.72, 2.39, 34.70 ppm; 5.55 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + HG2 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 43 + HG2 MET 46 OK 71 71 100 100 3.9-4.9 3.0/9187=78, ~971=48...(24) HB3 TYR 115 - HG2 MET 46 far 3 57 5 - 5.6-8.2 HB2 ASN 54 - HG2 MET 46 far 0 60 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 1070 from cnoeabs.peaks (2.39, 2.39, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 46 + HG2 MET 46 OK 100 100 - 100 Peak 1071 from cnoeabs.peaks (3.22, 2.39, 34.70 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 46 + HG2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 117 - HG2 MET 46 far 0 100 0 - 9.2-10.8 HD3 ARG 55 - HG2 MET 46 far 0 60 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1072 from cnoeabs.peaks (2.42, 2.39, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG2 MET 46 + HG2 MET 46 OK 60 60 - 100 Reference assignment not found: QE MET 46 - HG2 MET 46 Peak 1074 from cnoeabs.peaks (8.54, 3.22, 34.70 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: * H MET 46 + HG3 MET 46 OK 100 100 100 100 1.8-2.5 9795=91, 6388/1.8=63...(18) H LYS 48 + HG3 MET 46 OK 22 57 50 76 4.9-5.5 4.6/6403=27, 1066/1.8=23...(9) Violated in 0 structures by 0.00 A. Peak 1075 from cnoeabs.peaks (3.90, 3.22, 34.70 ppm; 5.82 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HG3 MET 46 OK 100 100 100 100 3.6-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 1076 from cnoeabs.peaks (2.19, 3.22, 34.70 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HG3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1077 from cnoeabs.peaks (2.72, 3.22, 34.70 ppm; 6.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 71 71 100 100 3.8-4.5 ~9187=79, ~971=66...(18) HB3 TYR 115 - HG3 MET 46 poor 20 57 35 - 5.5-8.2 HB2 ASN 54 - HG3 MET 46 far 0 60 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1078 from cnoeabs.peaks (2.39, 3.22, 34.70 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HG3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HG3 MET 46 OK 60 60 100 100 3.3-3.4 3.3=100 HB2 GLN 47 - HG3 MET 46 far 0 57 0 - 4.7-5.7 HB3 PRO 118 - HG3 MET 46 far 0 57 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1079 from cnoeabs.peaks (3.22, 3.22, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 46 + HG3 MET 46 OK 100 100 - 100 Peak 1080 from cnoeabs.peaks (2.42, 3.22, 34.70 ppm; 4.38 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 3.3-3.4 3.3=100 HG2 MET 46 + HG3 MET 46 OK 60 60 100 100 1.8-1.8 1.8=100 HG3 GLN 47 - HG3 MET 46 far 0 99 0 - 5.3-6.4 HG2 GLN 47 - HG3 MET 46 far 0 99 0 - 5.5-7.2 HB3 PRO 118 - HG3 MET 46 far 0 100 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1082 from cnoeabs.peaks (8.54, 2.42, 18.74 ppm; 4.60 A increased from 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 4.3-4.6 2.9/1083=73, 9795/3.3=73...(16) H LYS 48 - QE MET 46 far 0 57 0 - 6.3-6.6 H GLN 111 - QE MET 46 far 0 98 0 - 8.2-9.2 H CYS 121 - QE MET 46 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1083 from cnoeabs.peaks (3.90, 2.42, 18.74 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 3.8-4.3 3.0/1084=73, 3.0/1085=70...(15) HA TYR 112 - QE MET 46 far 0 97 0 - 6.2-6.9 Violated in 1 structures by 0.01 A. Peak 1084 from cnoeabs.peaks (2.19, 2.42, 18.74 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.98: * HB2 MET 46 + QE MET 46 OK 98 100 100 98 1.9-2.5 1.8/1085=69, 4.2=62...(13) HB2 MET 113 - QE MET 46 far 0 100 0 - 7.3-8.6 HB3 PRO 57 - QE MET 46 far 0 97 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1085 from cnoeabs.peaks (2.72, 2.42, 18.74 ppm; 3.44 A): 2 out of 8 assignments used, quality = 0.98: * HB3 MET 46 + QE MET 46 OK 98 100 100 98 1.8-2.9 1.8/1084=70, 4.2=56...(13) HB3 TYR 115 + QE MET 46 OK 34 57 60 98 2.3-4.2 2.9/10696=63...(14) HB3 PHE 43 - QE MET 46 far 0 71 0 - 4.5-5.7 HB2 ASN 54 - QE MET 46 far 0 60 0 - 6.3-8.8 HG3 MET 113 - QE MET 46 far 0 63 0 - 7.7-9.3 HB3 TYR 70 - QE MET 46 far 0 99 0 - 8.0-9.0 HB3 GLU 120 - QE MET 46 far 0 100 0 - 9.1-10.1 HB3 CYS 121 - QE MET 46 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1086 from cnoeabs.peaks (2.39, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: QE MET 46 + QE MET 46 OK 60 60 - 100 Reference assignment not found: HG2 MET 46 - QE MET 46 Peak 1087 from cnoeabs.peaks (3.22, 2.42, 18.74 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 46 + QE MET 46 OK 100 100 100 100 3.3-3.4 3.3=100 HB3 TYR 117 - QE MET 46 far 0 100 0 - 5.5-6.4 HD3 ARG 55 - QE MET 46 far 0 60 0 - 7.7-11.6 Violated in 0 structures by 0.00 A. Peak 1088 from cnoeabs.peaks (2.42, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 46 + QE MET 46 OK 100 100 - 100 Peak 1090 from cnoeabs.peaks (7.99, 3.80, 59.57 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA GLN 47 OK 100 100 100 100 2.8-2.8 2.9=100 H THR 51 + HA GLN 47 OK 53 76 100 69 2.8-3.3 4.8/10471=28...(9) Violated in 0 structures by 0.00 A. Peak 1091 from cnoeabs.peaks (3.80, 3.80, 59.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 47 + HA GLN 47 OK 100 100 - 100 Peak 1092 from cnoeabs.peaks (2.36, 3.80, 59.57 ppm; 3.86 A): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.6-2.9 2.9=100 HG2 MET 46 + HA GLN 47 OK 42 57 100 73 3.1-3.7 ~6400=24, 6402/2.9=22...(11) Violated in 0 structures by 0.00 A. Peak 1093 from cnoeabs.peaks (2.33, 3.80, 59.57 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.6-2.9 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 1094 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 QE MET 46 - HA GLN 47 far 0 99 0 - 4.5-5.0 HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1095 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 QE MET 46 - HA GLN 47 far 0 99 0 - 4.5-5.0 HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1098 from cnoeabs.peaks (8.51, 3.80, 59.57 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HA GLN 47 OK 100 100 100 100 3.5-3.5 3.6=100 H MET 46 - HA GLN 47 far 0 57 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 1099 from cnoeabs.peaks (4.47, 2.36, 28.08 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB2 GLN 47 OK 100 100 100 100 3.6-4.2 6395/4.0=69, 8178/3.0=56...(13) HA ASP 41 - HB2 GLN 47 far 0 97 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 1100 from cnoeabs.peaks (7.99, 2.36, 28.08 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HB2 GLN 47 OK 100 100 100 100 3.2-3.5 4.0=100 H THR 51 - HB2 GLN 47 far 0 76 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 1101 from cnoeabs.peaks (3.80, 2.36, 28.08 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.2-2.3 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 73 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 1102 from cnoeabs.peaks (2.36, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 47 + HB2 GLN 47 OK 100 100 - 100 Peak 1103 from cnoeabs.peaks (2.33, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLN 47 + HB2 GLN 47 OK 78 78 - 100 Reference assignment not found: HB3 GLN 47 - HB2 GLN 47 Peak 1104 from cnoeabs.peaks (2.42, 2.36, 28.08 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 QE MET 46 - HB2 GLN 47 far 0 99 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 1105 from cnoeabs.peaks (2.42, 2.36, 28.08 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 QE MET 46 - HB2 GLN 47 far 0 99 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 1108 from cnoeabs.peaks (8.51, 2.36, 28.08 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HB2 GLN 47 OK 100 100 100 100 4.0-4.2 4.7=87, 6434/4.0=65...(11) H MET 46 - HB2 GLN 47 far 0 57 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 1109 from cnoeabs.peaks (4.47, 2.33, 28.08 ppm; 5.89 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB3 GLN 47 OK 100 100 100 100 2.1-2.8 6395/4.0=87, 6430/4.7=68...(13) HA ASP 41 - HB3 GLN 47 far 0 97 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (7.99, 2.33, 28.08 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.1-2.2 4.0=100 H THR 51 - HB3 GLN 47 far 0 76 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 1111 from cnoeabs.peaks (3.80, 2.33, 28.08 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.6-2.9 2.9=100 HA3 GLY 50 - HB3 GLN 47 far 0 73 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 1112 from cnoeabs.peaks (2.36, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLN 47 + HB3 GLN 47 OK 78 78 - 100 Reference assignment not found: HB2 GLN 47 - HB3 GLN 47 Peak 1113 from cnoeabs.peaks (2.33, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 47 + HB3 GLN 47 OK 100 100 - 100 Peak 1114 from cnoeabs.peaks (2.42, 2.33, 28.08 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 QE MET 46 - HB3 GLN 47 far 0 99 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 1115 from cnoeabs.peaks (2.42, 2.33, 28.08 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 QE MET 46 - HB3 GLN 47 far 0 99 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 1118 from cnoeabs.peaks (8.51, 2.33, 28.08 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + HB3 GLN 47 OK 100 100 100 100 3.1-3.7 4.7=85, 6434/4.0=64...(10) H MET 46 + HB3 GLN 47 OK 52 57 100 90 4.3-4.7 3.0/6407=44, ~6407=23...(12) Violated in 0 structures by 0.00 A. Peak 1119 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: H GLN 47 + HG3 GLN 47 OK 97 100 100 97 2.9-3.8 4.9=55, 6434/4.9=40...(13) * H GLN 47 + HG2 GLN 47 OK 95 100 100 95 3.5-4.4 4.9=55, 6409/1.8=42...(10) H THR 51 - HG2 GLN 47 far 0 76 0 - 5.3-7.0 H THR 51 - HG3 GLN 47 far 0 76 0 - 5.8-6.1 H ARG 140 - HG3 GLN 133 far 0 98 0 - 8.2-9.5 H ARG 140 - HG2 GLN 133 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1120 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 73 0 - 6.4-7.3 HA THR 110 - HG3 GLN 133 far 0 87 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1121 from cnoeabs.peaks (2.36, 2.42, 33.10 ppm; 4.11 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 HG2 MET 46 - HG3 GLN 47 far 0 57 0 - 5.3-5.9 HG2 MET 46 - HG2 GLN 47 far 0 57 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 1122 from cnoeabs.peaks (2.33, 2.42, 33.10 ppm; 4.11 A): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1123 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 * HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1124 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG3 GLN 47 - HG2 GLN 47 Peak 1125 from cnoeabs.peaks (7.49, 2.42, 33.10 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 * HE21 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-3.5 3.5=100 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 5.5-10.1 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 6.5-10.9 Violated in 0 structures by 0.00 A. Peak 1126 from cnoeabs.peaks (6.88, 2.42, 33.10 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 * HE22 GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1127 from cnoeabs.peaks (8.51, 2.42, 33.10 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: H LYS 48 + HG3 GLN 47 OK 100 100 100 100 1.8-2.5 4.9=57, 1108/3.0=54...(22) * H LYS 48 + HG2 GLN 47 OK 99 100 100 99 3.0-3.8 4.9=57, 1108/3.0=54...(20) H MET 46 - HG3 GLN 47 far 0 57 0 - 4.8-5.9 H MET 46 - HG2 GLN 47 far 0 57 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 1128 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: * H GLN 47 + HG3 GLN 47 OK 97 100 100 97 2.9-3.8 4.9=55, 6434/4.9=40...(13) H GLN 47 + HG2 GLN 47 OK 95 100 100 95 3.5-4.4 4.9=55, 6409/1.8=42...(10) H THR 51 - HG2 GLN 47 far 0 76 0 - 5.3-7.0 H THR 51 - HG3 GLN 47 far 0 76 0 - 5.8-6.1 H ARG 140 - HG3 GLN 133 far 0 98 0 - 8.2-9.5 H ARG 140 - HG2 GLN 133 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1129 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 73 0 - 6.4-7.3 HA THR 110 - HG3 GLN 133 far 0 87 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1130 from cnoeabs.peaks (2.36, 2.42, 33.10 ppm; 4.11 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 HG2 MET 46 - HG3 GLN 47 far 0 57 0 - 5.3-5.9 HG2 MET 46 - HG2 GLN 47 far 0 57 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 1131 from cnoeabs.peaks (2.33, 2.42, 33.10 ppm; 4.11 A): 4 out of 4 assignments used, quality = 1.00: HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1132 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG2 GLN 47 - HG3 GLN 47 Peak 1133 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1134 from cnoeabs.peaks (7.49, 2.42, 33.10 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-3.5 3.5=100 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 5.5-10.1 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 6.5-10.9 Violated in 0 structures by 0.00 A. Peak 1135 from cnoeabs.peaks (6.88, 2.42, 33.10 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1136 from cnoeabs.peaks (8.51, 2.42, 33.10 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 48 + HG3 GLN 47 OK 100 100 100 100 1.8-2.5 4.9=57, 1108/3.0=54...(22) H LYS 48 + HG2 GLN 47 OK 99 100 100 99 3.0-3.8 4.9=57, 1108/3.0=54...(20) H MET 46 - HG3 GLN 47 far 0 57 0 - 4.8-5.9 H MET 46 - HG2 GLN 47 far 0 57 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 1137 from cnoeabs.peaks (8.51, 3.95, 59.08 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HA LYS 48 OK 100 100 100 100 2.8-2.9 3.0=100 H MET 46 - HA LYS 48 far 0 57 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 1138 from cnoeabs.peaks (3.95, 3.95, 59.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HA LYS 48 OK 100 100 - 100 Peak 1139 from cnoeabs.peaks (1.87, 3.95, 59.08 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1140 from cnoeabs.peaks (1.87, 3.95, 59.08 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1141 from cnoeabs.peaks (1.45, 3.95, 59.08 ppm; 3.98 A increased from 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.3-4.1 3.8=100 Violated in 2 structures by 0.01 A. Peak 1142 from cnoeabs.peaks (1.60, 3.95, 59.08 ppm; 4.20 A increased from 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.2-4.0 3.8=100 HG3 ARG 49 + HA LYS 48 OK 26 95 30 92 4.6-7.0 1274/3.6=47...(11) Violated in 0 structures by 0.00 A. Peak 1143 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 4.35 A increased from 3.87 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-4.5 1195=61, 1178/3.8=36...(42) HD3 LYS 48 + HA LYS 48 OK 50 99 50 100 3.0-5.5 5.3=57, 1.8/1195=50...(42) Violated in 0 structures by 0.00 A. Peak 1144 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-4.5 1195=65, 1178/3.8=37...(42) * HD3 LYS 48 + HA LYS 48 OK 50 100 50 100 3.0-5.5 5.3=61, 1.8/1195=52...(42) Violated in 0 structures by 0.00 A. Peak 1145 from cnoeabs.peaks (2.95, 3.95, 59.08 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.5-6.0 6.0=100 HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.4-5.2 6.0=100 Violated in 0 structures by 0.00 A. Peak 1146 from cnoeabs.peaks (2.95, 3.95, 59.08 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.4-5.2 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.5-6.0 6.0=100 Violated in 0 structures by 0.00 A. Peak 1147 from cnoeabs.peaks (7.39, 3.95, 59.08 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + HA LYS 48 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (4.22, 1.87, 31.89 ppm; 3.46 A): 2 out of 7 assignments used, quality = 0.82: HA LYS 85 + HB3 LYS 85 OK 68 68 100 100 2.2-2.3 2.9=100 HA PHE 45 + HB3 LYS 48 OK 44 98 50 90 3.1-4.5 1021=44, 10469/2.9=32...(10) ! HA PHE 45 - HB2 LYS 48 far 0 100 0 - 4.7-5.8 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 8.2-8.8 HA LYS 85 - HB3 LYS 76 far 0 88 0 - 8.2-9.1 HA PHE 67 - HB2 LYS 36 far 0 62 0 - 9.8-10.6 HA PHE 43 - HB2 LYS 48 far 0 83 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1149 from cnoeabs.peaks (8.51, 1.87, 31.89 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 48 + HB2 LYS 48 OK 95 100 100 95 3.5-3.6 3.8=57, 1183/2.9=36...(12) H LYS 48 + HB3 LYS 48 OK 95 98 100 97 2.2-2.5 3.8=57, 1183/2.9=36...(16) H MET 46 - HB3 LYS 48 far 0 54 0 - 5.1-6.5 H MET 46 - HB2 LYS 48 far 0 57 0 - 6.8-7.7 H VAL 80 - HB3 LYS 76 far 0 74 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 1150 from cnoeabs.peaks (3.95, 1.87, 31.89 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-2.7 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HA GLU 75 - HB3 LYS 76 far 0 60 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 85 far 0 49 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 66 0 - 8.2-8.6 HA LEU 29 - HB2 LYS 36 far 0 85 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1151 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 48 + HB2 LYS 48 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 83 83 - 100 HB3 LYS 85 + HB3 LYS 85 OK 67 67 - 100 Peak 1152 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 LYS 48 + HB2 LYS 48 OK 99 99 - 100 HB3 LYS 48 + HB3 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 92 92 - 100 HB3 LYS 76 + HB3 LYS 76 OK 74 74 - 100 HB3 LYS 85 + HB3 LYS 85 OK 61 61 - 100 Reference assignment not found: HB3 LYS 48 - HB2 LYS 48 Peak 1153 from cnoeabs.peaks (1.45, 1.87, 31.89 ppm; 3.27 A): 3 out of 9 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.7-3.0 2.9=100 HB2 LYS 76 + HB3 LYS 76 OK 84 84 100 100 1.8-1.8 1.8=100 HG3 LYS 86 - HB3 LYS 85 far 0 51 0 - 4.9-7.1 HB2 LYS 76 - HB3 LYS 85 far 0 64 0 - 5.3-6.6 HG12 ILE 91 - HB3 LYS 76 far 0 62 0 - 5.4-6.2 HG12 ILE 91 - HB3 LYS 85 far 0 45 0 - 9.1-9.8 HG LEU 126 - HB3 LYS 76 far 0 77 0 - 9.2-9.6 HG3 LYS 86 - HB3 LYS 76 far 0 68 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1154 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.55 A): 6 out of 12 assignments used, quality = 1.00: * HG3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.4-2.9 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 89 89 100 100 2.5-3.0 3.0=100 HB2 LEU 87 + HB3 LYS 85 OK 43 60 75 97 3.5-6.0 3.2/8891=27...(28) HD3 LYS 85 + HB3 LYS 85 OK 38 38 100 100 2.0-3.5 3.6=98, 1.8/2640=35...(43) HG3 ARG 49 + HB3 LYS 48 OK 27 91 50 59 3.2-8.1 1274/4.3=28...(8) HB2 LEU 87 - HB3 LYS 76 poor 20 79 25 - 3.6-6.3 HG3 ARG 49 - HB2 LYS 48 poor 19 95 20 - 3.9-7.9 HD3 LYS 85 - HB3 LYS 76 far 0 53 0 - 5.4-6.8 HD2 LYS 24 - HB2 LYS 36 far 0 55 0 - 6.4-12.1 HG3 LYS 34 - HB2 LYS 36 far 0 55 0 - 7.7-9.8 HB2 LEU 79 - HB3 LYS 76 far 0 88 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.43 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.0-3.5 3.6=86, 1178/2.9=32...(52) HD3 LYS 48 + HB3 LYS 48 OK 96 96 100 100 1.9-3.5 3.6=86, 1178/2.9=32...(52) * HD2 LYS 48 + HB2 LYS 48 OK 90 100 90 100 3.3-4.1 3.6=86, 1178/2.9=32...(48) HD3 LYS 48 + HB2 LYS 48 OK 54 99 55 100 2.9-4.2 3.6=86, 1178/2.9=32...(49) HG2 ARG 89 - HB3 LYS 85 far 0 69 0 - 8.3-11.0 HG2 ARG 89 - HB3 LYS 76 far 0 89 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 89 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 64 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 89 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1156 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.67 A): 5 out of 13 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.9-4.2 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 99 99 100 100 3.3-4.1 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 1.9-3.5 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.0-3.5 3.6=100 HB2 LYS 85 + HB3 LYS 85 OK 38 38 100 100 1.8-1.8 1.8=100 HD2 LYS 86 - HB3 LYS 85 far 0 36 0 - 4.8-6.8 HB2 LYS 85 - HB3 LYS 76 far 0 53 0 - 5.4-6.8 HG2 ARG 89 - HB3 LYS 85 far 0 67 0 - 8.3-11.0 HG2 ARG 89 - HB3 LYS 76 far 0 87 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 84 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 79 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 87 0 - 9.1-9.9 HD2 LYS 86 - HB3 LYS 76 far 0 50 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 7 out of 12 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.7 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 71 75 95 100 3.4-6.6 3.0/10970=72, ~10971=56...(21) HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.1-4.6 4.8=100 HE3 LYS 85 - HB3 LYS 76 poor 20 87 30 76 3.8-8.3 2.9/2600=20...(11) HE2 LYS 85 - HB3 LYS 76 far 13 89 15 - 5.3-7.7 HB2 ASP 30 - HB2 LYS 36 far 0 55 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.3-9.6 HA VAL 71 - HB3 LYS 76 far 0 66 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1158 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 8 out of 11 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.8-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.1-4.6 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 63 67 95 100 3.4-6.6 3.0/10970=72, ~10971=56...(21) HE3 LYS 85 + HB3 LYS 76 OK 20 89 30 77 3.8-8.3 2.9/2600=20...(11) HE2 LYS 85 - HB3 LYS 76 far 13 89 15 - 5.3-7.7 HB3 PHE 67 - HB2 LYS 36 far 0 91 0 - 8.3-9.6 HA VAL 71 - HB3 LYS 76 far 0 57 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1159 from cnoeabs.peaks (7.39, 1.87, 31.89 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 49 + HB2 LYS 48 OK 99 100 100 99 3.1-4.3 4.3=79, 6453/3.8=59...(12) H ARG 49 + HB3 LYS 48 OK 97 98 100 99 2.7-4.2 4.3=79, 6453/3.8=59...(13) H GLY 77 + HB3 LYS 76 OK 50 55 100 90 3.0-3.5 4.6=64, 6820/6813=41...(10) H ASP 41 - HB2 LYS 36 far 0 89 0 - 6.6-8.1 H GLY 77 - HB3 LYS 85 far 0 40 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1160 from cnoeabs.peaks (4.22, 1.87, 31.89 ppm; 3.52 A): 3 out of 9 assignments used, quality = 0.93: HA LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.6-2.7 3.0=100 HA LYS 85 + HB3 LYS 85 OK 55 55 100 100 2.2-2.3 2.9=100 * HA PHE 45 + HB3 LYS 48 OK 50 100 55 91 3.1-4.5 1021=47, 10469/2.9=33...(10) HA PHE 45 - HB2 LYS 48 far 0 98 0 - 4.7-5.8 HB THR 92 - HB3 LYS 93 far 0 39 0 - 5.2-5.3 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 8.2-8.8 HA LYS 85 - HB3 LYS 76 far 0 68 0 - 8.2-9.1 HA PHE 67 - HB2 LYS 36 far 0 63 0 - 9.8-10.6 HA PHE 43 - HB2 LYS 48 far 0 78 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1161 from cnoeabs.peaks (8.51, 1.87, 31.89 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 48 + HB3 LYS 48 OK 99 100 100 99 2.2-2.5 3.8=74, 1183/2.9=43...(16) H LYS 48 + HB2 LYS 48 OK 96 98 100 98 3.5-3.6 3.8=74, 1183/2.9=43...(12) H MET 46 - HB3 LYS 48 far 0 57 0 - 5.1-6.5 H MET 46 - HB2 LYS 48 far 0 54 0 - 6.8-7.7 H VAL 80 - HB3 LYS 76 far 0 55 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 1162 from cnoeabs.peaks (3.95, 1.87, 31.89 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-2.7 3.0=100 HA3 GLY 94 - HB3 LYS 93 far 0 68 0 - 5.6-5.8 HA GLU 75 - HB3 LYS 76 far 0 43 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 85 far 0 39 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 49 0 - 8.2-8.6 HA LEU 29 - HB2 LYS 36 far 0 86 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1163 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 48 + HB3 LYS 48 OK 99 99 - 100 HB2 LYS 48 + HB2 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 92 92 - 100 HB3 LYS 76 + HB3 LYS 76 OK 63 63 - 100 HB3 LYS 85 + HB3 LYS 85 OK 54 54 - 100 HB3 LYS 93 + HB3 LYS 93 OK 46 46 - 100 Reference assignment not found: HB2 LYS 48 - HB3 LYS 48 Peak 1164 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 48 + HB3 LYS 48 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 93 93 - 100 HB3 LYS 93 + HB3 LYS 93 OK 56 56 - 100 HB3 LYS 76 + HB3 LYS 76 OK 55 55 - 100 HB3 LYS 85 + HB3 LYS 85 OK 49 49 - 100 Peak 1165 from cnoeabs.peaks (1.45, 1.87, 31.89 ppm; 3.38 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-2.9 2.9=100 HB2 LYS 76 + HB3 LYS 76 OK 64 64 100 100 1.8-1.8 1.8=100 HG3 LYS 86 - HB3 LYS 85 far 0 40 0 - 4.9-7.1 HB2 LYS 76 - HB3 LYS 85 far 0 52 0 - 5.3-6.6 HG12 ILE 91 - HB3 LYS 76 far 0 45 0 - 5.4-6.2 HG12 ILE 91 - HB3 LYS 93 far 0 44 0 - 6.9-7.1 HG12 ILE 91 - HB3 LYS 85 far 0 36 0 - 9.1-9.8 HG LEU 126 - HB3 LYS 76 far 0 58 0 - 9.2-9.6 HG3 LYS 86 - HB3 LYS 76 far 0 50 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1166 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.82 A): 6 out of 15 assignments used, quality = 1.00: * HG3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.4-2.9 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-2.9 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 90 90 100 100 2.5-3.0 3.0=100 HB2 LEU 87 + HB3 LYS 85 OK 35 48 75 98 3.5-6.0 3.2/8891=29...(29) HG3 ARG 49 + HB3 LYS 48 OK 31 95 50 67 3.2-8.1 1274/4.3=33...(10) HD3 LYS 85 + HB3 LYS 85 OK 30 30 100 100 2.0-3.5 3.6=100 HG3 ARG 49 - HB2 LYS 48 poor 15 91 25 66 3.9-7.9 1274/4.3=33...(9) HB2 LEU 87 - HB3 LYS 76 poor 15 60 25 - 3.6-6.3 HD3 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.4-6.8 HD2 LYS 24 - HB2 LYS 36 far 0 56 0 - 6.4-12.1 HB2 LEU 97 - HB3 LYS 93 far 0 67 0 - 7.5-8.3 HG3 LYS 34 - HB2 LYS 36 far 0 56 0 - 7.7-9.8 HB2 LEU 79 - HB3 LYS 76 far 0 68 0 - 7.8-8.3 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 9.7-10.2 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1167 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.62 A): 6 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 99 99 100 100 1.9-3.5 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.3-4.1 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.9-4.2 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 61 61 100 100 2.1-3.6 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 57 57 100 100 2.5-3.7 3.4=100 HG2 ARG 89 - HB3 LYS 93 far 0 68 0 - 4.5-8.1 HG LEU 97 - HB3 LYS 93 far 0 53 0 - 6.5-7.1 HB2 MET 68 - HB3 LYS 93 far 0 67 0 - 8.3-8.8 HG2 ARG 89 - HB3 LYS 85 far 0 56 0 - 8.3-11.0 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 8.7-8.9 HG2 ARG 89 - HB3 LYS 76 far 0 69 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 69 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 66 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 69 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1168 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.85 A): 7 out of 19 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 1.9-3.5 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.0-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.9-4.2 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 3.3-4.1 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.1-3.6 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 46 46 100 100 2.5-3.7 3.4=100 HB2 LYS 85 + HB3 LYS 85 OK 30 30 100 100 1.8-1.8 1.8=100 HG2 ARG 89 - HB3 LYS 93 far 0 66 0 - 4.5-8.1 HD2 LYS 86 - HB3 LYS 85 far 0 29 0 - 4.8-6.8 HB2 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.4-6.8 HG LEU 97 - HB3 LYS 93 far 0 62 0 - 6.5-7.1 HB2 MET 68 - HB3 LYS 93 far 0 62 0 - 8.3-8.8 HG2 ARG 89 - HB3 LYS 85 far 0 54 0 - 8.3-11.0 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 8.7-8.9 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 64 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 80 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 9.1-9.9 HD2 LYS 86 - HB3 LYS 76 far 0 36 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1169 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 10 out of 14 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.0 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 73 76 95 100 3.4-6.6 3.0/10970=81, ~10971=65...(21) HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.7 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 4.1-5.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 54 54 100 100 2.1-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 76 OK 29 67 55 79 3.8-8.3 2.9/2600=20...(11) HE2 LYS 85 - HB3 LYS 76 poor 14 69 20 - 5.3-7.7 HB2 ASP 30 - HB2 LYS 36 far 0 56 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 93 0 - 8.3-9.6 HA VAL 71 - HB3 LYS 76 far 0 49 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1170 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 10 out of 13 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.7-5.5 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.7 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 4.1-5.5 5.1=100 HB3 TYR 27 + HB2 LYS 36 OK 65 68 95 100 3.4-6.6 3.0/10970=81, ~10971=65...(21) HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.1-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 76 OK 30 69 55 79 3.8-8.3 2.9/2600=20...(11) HE2 LYS 85 - HB3 LYS 76 poor 14 69 20 - 5.3-7.7 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.3-9.6 HA VAL 71 - HB3 LYS 76 far 0 42 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1171 from cnoeabs.peaks (7.39, 1.87, 31.89 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 49 + HB3 LYS 48 OK 100 100 100 100 2.7-4.2 4.3=100 H ARG 49 + HB2 LYS 48 OK 98 98 100 100 3.1-4.3 4.3=100 H GLY 77 + HB3 LYS 76 OK 38 40 100 96 3.0-3.5 4.6=84, 6820/4.0=44...(10) H ASP 41 - HB2 LYS 36 far 0 90 0 - 6.6-8.1 H GLY 77 - HB3 LYS 85 far 0 31 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1172 from cnoeabs.peaks (8.51, 1.45, 25.35 ppm; 4.36 A increased from 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.4-4.3 6445=95, 1183/1.8=83...(20) H MET 46 - HG2 LYS 48 far 0 57 0 - 5.0-8.0 Violated in 0 structures by 0.00 A. Peak 1173 from cnoeabs.peaks (3.95, 1.45, 25.35 ppm; 4.10 A increased from 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1174 from cnoeabs.peaks (1.87, 1.45, 25.35 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1175 from cnoeabs.peaks (1.87, 1.45, 25.35 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1176 from cnoeabs.peaks (1.45, 1.45, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG2 LYS 48 OK 100 100 - 100 Peak 1177 from cnoeabs.peaks (1.60, 1.45, 25.35 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 49 - HG2 LYS 48 far 5 95 5 - 2.0-7.6 Violated in 0 structures by 0.00 A. Peak 1178 from cnoeabs.peaks (1.67, 1.45, 25.35 ppm; 3.02 A increased from 2.68 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1179 from cnoeabs.peaks (1.67, 1.45, 25.35 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1180 from cnoeabs.peaks (2.95, 1.45, 25.35 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 3.0-4.2 3.6=100 HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1181 from cnoeabs.peaks (2.95, 1.45, 25.35 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-3.6 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 3.0-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (8.51, 1.60, 25.35 ppm; 4.13 A increased from 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.8-4.1 1172/1.8=70, 4.9=59...(22) H MET 46 - HG3 LYS 48 far 0 57 0 - 5.4-7.5 Violated in 0 structures by 0.00 A. Peak 1184 from cnoeabs.peaks (3.95, 1.60, 25.35 ppm; 4.13 A increased from 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1185 from cnoeabs.peaks (1.87, 1.60, 25.35 ppm; 3.42 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.4-2.9 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.5-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 0 89 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1186 from cnoeabs.peaks (1.87, 1.60, 25.35 ppm; 3.40 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.4-2.9 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-2.9 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.5-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 0 79 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1187 from cnoeabs.peaks (1.45, 1.60, 25.35 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1188 from cnoeabs.peaks (1.60, 1.60, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG3 LYS 48 OK 100 100 - 100 HG3 LYS 36 + HG3 LYS 36 OK 93 93 - 100 Peak 1189 from cnoeabs.peaks (1.67, 1.60, 25.35 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1190 from cnoeabs.peaks (1.67, 1.60, 25.35 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1191 from cnoeabs.peaks (2.95, 1.60, 25.35 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-4.2 3.6=100 HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 0 79 0 - 5.4-8.0 HB2 ASP 30 - HG3 LYS 36 far 0 58 0 - 8.0-12.1 HB3 PHE 67 - HG3 LYS 36 far 0 95 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1192 from cnoeabs.peaks (2.95, 1.60, 25.35 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-4.2 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 0 71 0 - 5.4-8.0 HB3 PHE 67 - HG3 LYS 36 far 0 94 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1193 from cnoeabs.peaks (7.39, 1.60, 25.35 ppm; 5.26 A increased from 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HG3 LYS 48 OK 100 100 100 100 2.3-5.0 4.9=100 H ASP 41 - HG3 LYS 36 far 0 93 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 1194 from cnoeabs.peaks (8.51, 1.67, 28.90 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.0-4.2 1183/3.0=68, 1172/3.0=64...(26) H LYS 48 + HD3 LYS 48 OK 97 97 100 100 1.9-4.0 1183/3.0=68, 1172/3.0=64...(26) H MET 46 - HD2 LYS 48 poor 17 57 30 - 4.3-7.2 H MET 46 - HD3 LYS 48 poor 9 52 45 40 4.8-5.8 3.6/10830=34, ~8183=9 H VAL 80 - HG13 ILE 136 far 0 64 0 - 8.1-8.6 H GLN 111 - HG13 ILE 136 far 0 57 0 - 8.3-9.2 H LEU 108 - HG13 ILE 136 far 0 79 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1195 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.58 A increased from 4.07 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.4-4.5 1143=67, 3.8/1178=39...(42) HA LYS 48 + HD3 LYS 48 OK 48 97 50 100 3.0-5.5 5.3=66, 1143/1.8=56...(42) HA3 GLY 94 - HD2 LYS 93 far 4 86 5 - 5.1-7.7 HA3 GLY 94 - HD3 LYS 93 far 0 77 0 - 6.4-7.9 HA PHE 106 - HG13 ILE 136 far 0 78 0 - 6.6-7.7 HA LYS 86 - HG13 ILE 136 far 0 57 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1196 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.46 A): 8 out of 10 assignments used, quality = 1.00: HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.0-3.5 3.6=88, 2.9/1178=32...(46) HB3 LYS 48 + HD3 LYS 48 OK 95 96 100 100 1.9-3.5 3.6=88, 2.9/1178=32...(45) * HB2 LYS 48 + HD2 LYS 48 OK 90 100 90 100 3.3-4.1 3.6=88, 2.9/1178=32...(44) HB3 LYS 93 + HD2 LYS 93 OK 62 62 100 100 2.1-3.6 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 53 97 55 100 2.9-4.2 3.6=88, 2.9/1178=32...(43) HB3 LYS 93 + HD3 LYS 93 OK 53 53 100 100 2.5-3.7 3.4=100 HB2 LYS 93 + HD2 LYS 93 OK 53 53 100 100 2.7-3.4 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 45 45 100 100 3.6-3.9 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 53 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 79 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1197 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.46 A): 6 out of 10 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.0-3.5 3.6=88, 2.9/1178=32...(46) HB3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 1.9-3.5 3.6=88, 2.9/1178=32...(45) HB2 LYS 48 + HD2 LYS 48 OK 89 99 90 100 3.3-4.1 3.6=88, 2.9/1178=32...(44) HB3 LYS 93 + HD2 LYS 93 OK 73 73 100 100 2.1-3.6 3.4=100 HB3 LYS 93 + HD3 LYS 93 OK 64 64 100 100 2.5-3.7 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 52 96 55 100 2.9-4.2 3.6=88, 2.9/1178=32...(43) HB3 ARG 89 - HD2 LYS 93 far 0 55 0 - 4.8-8.4 HB3 ARG 89 - HD3 LYS 93 far 0 47 0 - 5.4-7.8 HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 79 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1198 from cnoeabs.peaks (1.45, 1.67, 28.90 ppm; 3.04 A increased from 2.86 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG12 ILE 91 - HD2 LYS 93 far 0 59 0 - 8.4-9.8 HG3 LYS 86 - HG13 ILE 136 far 0 59 0 - 9.1-12.1 HG12 ILE 91 - HD3 LYS 93 far 0 51 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1199 from cnoeabs.peaks (1.60, 1.67, 28.90 ppm; 4.11 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HG13 ILE 136 OK 52 53 100 99 2.8-4.2 ~9669=40, ~9669=36...(20) HG3 ARG 49 - HD2 LYS 48 far 5 95 5 - 4.1-8.0 HG3 ARG 49 - HD3 LYS 48 far 4 89 5 - 3.9-7.4 HB2 LEU 97 - HD3 LYS 93 far 0 76 0 - 7.5-9.0 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 8.5-9.1 HB2 LEU 97 - HD2 LYS 93 far 0 86 0 - 8.6-9.8 HG LEU 108 - HG13 ILE 136 far 0 77 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HD3 LYS 48 + HD3 LYS 48 OK 95 95 - 100 HD2 LYS 93 + HD2 LYS 93 OK 79 79 - 100 HG13 ILE 136 + HG13 ILE 136 OK 71 71 - 100 HD3 LYS 93 + HD3 LYS 93 OK 65 65 - 100 Peak 1201 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 48 + HD2 LYS 48 OK 99 99 - 100 HD3 LYS 48 + HD3 LYS 48 OK 97 97 - 100 HD2 LYS 93 + HD2 LYS 93 OK 86 86 - 100 HG13 ILE 136 + HG13 ILE 136 OK 60 60 - 100 HD3 LYS 93 + HD3 LYS 93 OK 53 53 - 100 Reference assignment not found: HD3 LYS 48 - HD2 LYS 48 Peak 1202 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.44 A): 8 out of 9 assignments used, quality = 1.00: * HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-2.9 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.5-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 80 80 100 100 2.4-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 79 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1203 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.44 A): 8 out of 9 assignments used, quality = 1.00: * HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-2.9 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 86 86 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 84 84 100 100 2.4-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 74 74 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 78 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1204 from cnoeabs.peaks (7.39, 1.67, 28.90 ppm; 6.03 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 49 + HD2 LYS 48 OK 99 100 100 99 3.2-6.0 6453/6.0=72, 3.6/1143=60...(10) H ARG 49 + HD3 LYS 48 OK 96 97 100 99 3.7-5.2 6453/6.0=72, 6456/3.6=46...(10) H LYS 114 - HG13 ILE 136 far 0 79 0 - 7.9-9.3 H ASP 41 - HD2 LYS 48 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1205 from cnoeabs.peaks (8.51, 1.67, 28.90 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 48 + HD3 LYS 48 OK 100 100 100 100 1.9-4.0 1183/3.0=69, 1172/3.0=64...(25) H LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.0-4.2 1183/3.0=69, 1172/3.0=64...(26) H MET 46 - HD2 LYS 48 poor 16 52 30 - 4.3-7.2 H MET 46 - HD3 LYS 48 poor 11 57 45 41 4.8-5.8 3.6/10830=34, ~8183=9 H VAL 80 - HG13 ILE 136 far 0 43 0 - 8.1-8.6 H GLN 111 - HG13 ILE 136 far 0 37 0 - 8.3-9.2 H LEU 108 - HG13 ILE 136 far 0 54 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.52 A increased from 4.26 A): 2 out of 5 assignments used, quality = 0.98: HA LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.4-4.5 1144=66, 3.8/1178=38...(42) * HA LYS 48 + HD3 LYS 48 OK 50 100 50 100 3.0-5.5 5.3=64, 1143/1.8=55...(42) HA3 GLY 94 - HD2 LYS 93 far 5 99 5 - 5.1-7.7 HA PHE 106 - HG13 ILE 136 far 0 53 0 - 6.6-7.7 HA LYS 86 - HG13 ILE 136 far 0 37 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1207 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.65 A): 6 out of 8 assignments used, quality = 1.00: * HB2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.9-4.2 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 1.9-3.5 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 3.3-4.1 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.0-3.5 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 75 75 100 100 2.1-3.6 3.4=100 HB2 LYS 93 + HD2 LYS 93 OK 65 65 100 100 2.7-3.4 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 35 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 54 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1208 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.65 A): 5 out of 8 assignments used, quality = 1.00: * HB3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 1.9-3.5 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.9-4.2 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.0-3.5 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 3.3-4.1 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.1-3.6 3.4=100 HB3 ARG 89 - HD2 LYS 93 far 0 68 0 - 4.8-8.4 HB3 ARG 140 - HG13 ILE 136 far 0 43 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 54 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1209 from cnoeabs.peaks (1.45, 1.67, 28.90 ppm; 2.99 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG12 ILE 91 - HD2 LYS 93 far 0 73 0 - 8.4-9.8 HG3 LYS 86 - HG13 ILE 136 far 0 39 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1210 from cnoeabs.peaks (1.60, 1.67, 28.90 ppm; 4.11 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HG13 ILE 136 OK 34 35 100 99 2.8-4.2 ~9669=40, ~9669=36...(20) HG3 ARG 49 - HD3 LYS 48 far 5 95 5 - 3.9-7.4 HG3 ARG 49 - HD2 LYS 48 far 4 89 5 - 4.1-8.0 HB2 LEU 79 - HG13 ILE 136 far 0 53 0 - 8.5-9.1 HB2 LEU 97 - HD2 LYS 93 far 0 98 0 - 8.6-9.8 HG LEU 108 - HG13 ILE 136 far 0 53 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HD3 LYS 48 OK 99 99 - 100 HD2 LYS 48 + HD2 LYS 48 OK 97 97 - 100 HD2 LYS 93 + HD2 LYS 93 OK 93 93 - 100 HG13 ILE 136 + HG13 ILE 136 OK 48 48 - 100 Reference assignment not found: HD2 LYS 48 - HD3 LYS 48 Peak 1212 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 48 + HD3 LYS 48 OK 100 100 - 100 HD2 LYS 93 + HD2 LYS 93 OK 98 98 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HG13 ILE 136 + HG13 ILE 136 OK 40 40 - 100 Peak 1213 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.61 A): 6 out of 7 assignments used, quality = 1.00: * HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 94 94 100 100 2.4-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 55 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1214 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.61 A): 6 out of 7 assignments used, quality = 1.00: * HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 53 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1215 from cnoeabs.peaks (7.39, 1.67, 28.90 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.99: * H ARG 49 + HD3 LYS 48 OK 97 100 100 97 3.7-5.2 6453/6.0=52, 6456/3.6=38...(10) H ARG 49 + HD2 LYS 48 OK 80 97 85 97 3.2-6.0 6453/6.0=52, 3.6/1143=48...(10) H LYS 114 - HG13 ILE 136 far 0 54 0 - 7.9-9.3 H ASP 41 - HD2 LYS 48 far 0 94 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.95, 2.95, 41.80 ppm; 5.32 A increased from 5.00 A): 4 out of 10 assignments used, quality = 1.00: HA LYS 48 + HE3 LYS 48 OK 99 99 100 100 4.4-5.2 6.0=70, 1143/3.0=56...(37) * HA LYS 48 + HE2 LYS 48 OK 80 100 80 100 4.5-6.0 6.0=70, 1143/3.0=56...(37) HA ALA 60 + HE2 LYS 61 OK 55 73 80 94 2.3-7.0 8334/3.8=40, 1644/7.2=38...(10) HA ALA 60 + HE3 LYS 61 OK 34 73 50 94 2.6-6.7 8334/3.8=40, 1644/7.2=38...(10) HA3 GLY 94 - HE2 LYS 93 far 0 100 0 - 7.1-9.3 HA3 GLY 94 - HE3 LYS 93 far 0 89 0 - 7.2-9.4 HA LYS 86 - HE2 LYS 85 far 0 80 0 - 7.3-9.6 HA LYS 86 - HE3 LYS 85 far 0 75 0 - 7.7-9.5 HA GLU 75 - HE3 LYS 85 far 0 68 0 - 8.3-12.5 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1218 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.60 A): 10 out of 14 assignments used, quality = 1.00: HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.8-4.6 4.9=84, 1155/3.0=24...(39) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.4-5.0 4.9=84, 2.9/1220=29...(38) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.0-4.2 4.8=86, 3.0/2652=42...(46) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.3-4.7 4.9=84, 2.9/1220=29...(39) HB3 LYS 85 + HE3 LYS 85 OK 95 95 100 100 2.1-4.6 4.8=86, 3.0/2652=41...(43) * HB2 LYS 48 + HE2 LYS 48 OK 85 100 85 100 3.7-5.5 4.9=84, 2264/3.6=27...(38) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 4.0-4.7 5.1=72, 3070/3.0=67...(49) HB2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 4.0-5.0 5.1=72, 3069/3.0=60...(50) HB3 LYS 93 + HE3 LYS 93 OK 61 64 95 100 4.1-5.5 5.1=72, 3070/3.0=67...(50) HB2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 4.0-5.2 5.1=72, 3069/3.0=60...(50) HB3 LYS 76 - HE3 LYS 85 far 14 92 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 96 0 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 58 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.58 A): 8 out of 14 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.8-4.6 4.9=83, 1155/3.0=24...(39) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-4.7 4.9=83, 2.9/1220=29...(39) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.4-5.0 4.9=83, 2.9/1220=29...(38) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.0-4.2 4.8=85, 3.0/2652=42...(46) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 4.0-4.7 3070/3.0=77, 5.1=71...(49) HB3 LYS 85 + HE3 LYS 85 OK 89 89 100 100 2.1-4.6 4.8=85, 3.0/2652=41...(43) HB2 LYS 48 + HE2 LYS 48 OK 84 99 85 100 3.7-5.5 4.9=83, 2264/3.6=23...(38) HB3 LYS 93 + HE3 LYS 93 OK 72 76 95 100 4.1-5.5 3070/3.0=77, 5.1=71...(50) HB3 LYS 76 - HE3 LYS 85 far 12 83 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 88 0 - 5.3-7.7 HB3 ARG 89 - HE3 LYS 93 far 0 57 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 71 0 - 6.5-9.6 HB ILE 101 - HE3 LYS 61 far 0 43 0 - 8.3-12.9 HB ILE 101 - HE2 LYS 61 far 0 43 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.58 A increased from 3.37 A): 2 out of 8 assignments used, quality = 1.00: HG2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.0-3.6 3.6=100 * HG2 LYS 48 + HE2 LYS 48 OK 75 100 75 100 3.0-4.2 3.6=100 HB2 LYS 76 - HE3 LYS 85 far 14 93 15 - 2.7-7.1 HB2 LYS 76 - HE2 LYS 85 far 10 97 10 - 3.9-6.8 HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.1-10.4 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 6.7-9.1 HG12 ILE 91 - HE3 LYS 85 far 0 70 0 - 8.2-11.5 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1221 from cnoeabs.peaks (1.60, 2.95, 41.80 ppm; 3.60 A): 8 out of 16 assignments used, quality = 1.00: * HG3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-4.2 3.6=100 HG3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.1-3.6 3.6=100 HD2 LYS 61 + HE3 LYS 61 OK 70 70 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 70 70 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 70 70 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 70 70 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE2 LYS 85 OK 65 65 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 60 60 100 100 2.4-3.0 2.9=100 HB2 LEU 87 - HE2 LYS 85 far 14 93 15 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 88 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 93 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 95 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 61 far 0 73 0 - 7.7-12.2 HB2 LEU 97 - HE2 LYS 61 far 0 73 0 - 8.3-13.0 HB2 LEU 97 - HE3 LYS 93 far 0 89 0 - 9.0-11.3 HB3 LEU 64 - HE3 LYS 61 far 0 62 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1222 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.07 A): 8 out of 17 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-2.9 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 82 82 100 100 2.4-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 78 78 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 6.3-11.3 HG LEU 97 - HE3 LYS 93 far 0 72 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 87 0 - 9.5-10.6 HB2 PRO 57 - HE3 LYS 61 far 0 60 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 60 0 - 9.7-14.6 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 89 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.31 A): 8 out of 23 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 88 88 100 100 2.4-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 2.2-3.0 3.0=100 HB2 LYS 85 - HE3 LYS 85 poor 18 60 30 - 3.2-5.1 HB2 LYS 85 - HE2 LYS 85 far 10 65 15 - 2.4-5.0 HB ILE 58 - HE2 LYS 61 far 0 39 0 - 4.9-10.1 HB ILE 58 - HE3 LYS 61 far 0 39 0 - 5.4-9.9 HG2 ARG 89 - HE2 LYS 93 far 0 99 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 6.3-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 7.3-9.8 HG LEU 97 - HE3 LYS 93 far 0 83 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.5-10.6 HB2 PRO 57 - HE3 LYS 61 far 0 48 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 48 0 - 9.7-14.6 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 83 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1224 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 95 95 - 100 HE3 LYS 93 + HE3 LYS 93 OK 83 83 - 100 HE2 LYS 61 + HE2 LYS 61 OK 60 60 - 100 HE3 LYS 61 + HE3 LYS 61 OK 60 60 - 100 Peak 1225 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 HE2 LYS 61 + HE2 LYS 61 OK 66 66 - 100 HE3 LYS 61 + HE3 LYS 61 OK 66 66 - 100 Reference assignment not found: HE3 LYS 48 - HE2 LYS 48 Peak 1228 from cnoeabs.peaks (3.95, 2.95, 41.80 ppm; 5.29 A increased from 4.98 A): 4 out of 10 assignments used, quality = 1.00: * HA LYS 48 + HE3 LYS 48 OK 100 100 100 100 4.4-5.2 6.0=69, 1143/3.0=56...(37) HA ALA 60 + HE2 LYS 61 OK 65 86 80 94 2.3-7.0 8334/3.8=40, 1644/7.2=38...(10) HA LYS 48 + HE2 LYS 48 OK 60 99 60 100 4.5-6.0 6.0=69, 1143/3.0=56...(37) HA ALA 60 + HE3 LYS 61 OK 41 86 50 94 2.6-6.7 8334/3.8=40, 1644/7.2=38...(10) HA3 GLY 94 - HE2 LYS 93 far 0 100 0 - 7.1-9.3 HA3 GLY 94 - HE3 LYS 93 far 0 97 0 - 7.2-9.4 HA LYS 86 - HE2 LYS 85 far 0 80 0 - 7.3-9.6 HA LYS 86 - HE3 LYS 85 far 0 80 0 - 7.7-9.5 HA GLU 75 - HE3 LYS 85 far 0 72 0 - 8.3-12.5 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.49 A): 10 out of 14 assignments used, quality = 1.00: * HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=78, 2.9/1220=28...(38) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-4.7 4.9=78, 2.9/1220=28...(39) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.0-4.2 4.8=80, 3.0/2652=41...(46) HB3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.1-4.6 4.8=80, 3.0/2652=40...(43) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.8-4.6 4.9=78, 1155/3.0=24...(39) HB2 LYS 48 + HE2 LYS 48 OK 84 99 85 100 3.7-5.5 4.9=78, 2264/3.6=26...(38) HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 4.0-4.7 5.1=67, 3070/3.0=65...(49) HB3 LYS 93 + HE3 LYS 93 OK 69 72 95 100 4.1-5.5 5.1=67, 3070/3.0=65...(50) HB2 LYS 93 + HE2 LYS 93 OK 67 67 100 100 4.0-5.0 5.1=67, 3069/3.0=58...(50) HB2 LYS 93 + HE3 LYS 93 OK 34 63 55 100 4.0-5.2 5.1=67, 3069/3.0=58...(50) HB3 LYS 76 - HE3 LYS 85 far 14 96 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 96 0 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 62 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1230 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.48 A): 8 out of 14 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.3-4.7 4.9=77, 2.9/1220=28...(39) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.8-4.6 4.9=77, 1155/3.0=23...(39) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.4-5.0 4.9=77, 2.9/1220=28...(38) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.0-4.2 4.8=80, 3.0/2652=41...(46) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.1-4.6 4.8=80, 3.0/2652=40...(43) HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 4.0-4.7 3070/3.0=75, 5.1=66...(50) HB3 LYS 93 + HE3 LYS 93 OK 80 85 95 100 4.1-5.5 3070/3.0=75, 5.1=66...(50) HB2 LYS 48 + HE2 LYS 48 OK 79 98 80 100 3.7-5.5 4.9=77, 2264/3.6=23...(38) HB3 LYS 76 - HE3 LYS 85 far 13 88 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 88 0 - 5.3-7.7 HB3 ARG 89 - HE3 LYS 93 far 0 65 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 70 0 - 6.5-9.6 HB ILE 101 - HE3 LYS 61 far 0 53 0 - 8.3-12.9 HB ILE 101 - HE2 LYS 61 far 0 53 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.74 A increased from 3.33 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.0-3.6 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.0-4.2 3.6=100 HB2 LYS 76 - HE3 LYS 85 far 14 97 15 - 2.7-7.1 HB2 LYS 76 - HE2 LYS 85 far 10 97 10 - 3.9-6.8 HG3 LYS 86 - HE3 LYS 85 far 0 82 0 - 6.1-10.4 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 6.7-9.1 HG12 ILE 91 - HE3 LYS 85 far 0 75 0 - 8.2-11.5 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1232 from cnoeabs.peaks (1.60, 2.95, 41.80 ppm; 3.10 A): 8 out of 16 assignments used, quality = 1.00: * HG3 LYS 48 + HE3 LYS 48 OK 91 100 100 91 2.1-3.6 3.6=65, 1.8/1220=19...(31) HD2 LYS 61 + HE3 LYS 61 OK 83 83 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 83 83 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 83 83 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 83 83 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE2 LYS 85 OK 65 65 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 54 99 60 91 2.2-4.2 3.6=65, 1.8/1220=15...(31) HB2 LEU 87 - HE2 LYS 85 far 9 93 10 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 92 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 95 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 93 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 61 far 0 86 0 - 7.7-12.2 HB2 LEU 97 - HE2 LYS 61 far 0 86 0 - 8.3-13.0 HB2 LEU 97 - HE3 LYS 93 far 0 96 0 - 9.0-11.3 HB3 LEU 64 - HE3 LYS 61 far 0 75 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1233 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 2.95 A): 8 out of 17 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 LYS 48 OK 99 100 100 99 2.3-3.0 3.0=98, 1178/3.6=19...(9) HD2 LYS 48 + HE2 LYS 48 OK 98 99 100 99 2.2-3.0 3.0=98, 1178/3.6=19...(10) HD3 LYS 48 + HE3 LYS 48 OK 98 99 100 99 2.5-3.0 3.0=98, 1178/3.6=18...(9) HD3 LYS 48 + HE2 LYS 48 OK 97 98 100 99 2.2-2.9 3.0=98, 1178/3.6=18...(10) HD2 LYS 93 + HE2 LYS 93 OK 95 95 100 100 2.2-3.0 3.0=98, 3051/3.8=20...(37) HD3 LYS 93 + HE2 LYS 93 OK 91 91 100 100 2.5-3.0 3.0=98, 3052/3.8=33...(37) HD2 LYS 93 + HE3 LYS 93 OK 90 90 100 100 2.4-3.0 3.0=98, 3.0/3065=20...(37) HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.2-3.0 3.0=98, 3052/3.8=33...(38) HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 97 0 - 6.3-11.3 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 9.5-10.6 HB2 PRO 57 - HE3 LYS 61 far 0 73 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 73 0 - 9.7-14.6 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 96 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1234 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.37 A): 9 out of 23 assignments used, quality = 1.00: * HD3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-2.9 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 96 96 100 100 2.4-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 22 64 35 99 3.2-5.1 4.8=34, 3.0/2652=25...(49) HB2 LYS 85 - HE2 LYS 85 far 10 65 15 - 2.4-5.0 HB ILE 58 - HE2 LYS 61 far 0 48 0 - 4.9-10.1 HB ILE 58 - HE3 LYS 61 far 0 48 0 - 5.4-9.9 HG2 ARG 89 - HE2 LYS 93 far 0 98 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 95 0 - 6.3-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 7.3-9.8 HG LEU 97 - HE3 LYS 93 far 0 92 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.5-10.6 HB2 PRO 57 - HE3 LYS 61 far 0 59 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 59 0 - 9.7-14.6 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 92 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1235 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 HE2 LYS 61 + HE2 LYS 61 OK 73 73 - 100 HE3 LYS 61 + HE3 LYS 61 OK 73 73 - 100 Reference assignment not found: HE2 LYS 48 - HE3 LYS 48 Peak 1236 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 95 95 - 100 HE2 LYS 61 + HE2 LYS 61 OK 79 79 - 100 HE3 LYS 61 + HE3 LYS 61 OK 79 79 - 100 Peak 1238 from cnoeabs.peaks (7.39, 4.27, 55.41 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1239 from cnoeabs.peaks (4.27, 4.27, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 49 + HA ARG 49 OK 100 100 - 100 Peak 1240 from cnoeabs.peaks (1.74, 4.27, 55.41 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (1.34, 4.27, 55.41 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-2.2 3.0=100 Violated in 0 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (1.39, 4.27, 55.41 ppm; 4.20 A increased from 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.8-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1243 from cnoeabs.peaks (1.61, 4.27, 55.41 ppm; 3.85 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 3.1-3.5 3.9=96, 1274/2.9=49...(17) HG3 LYS 48 + HA ARG 49 OK 35 95 50 74 3.0-6.4 6458/2.9=20, ~6456=13...(13) Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (2.07, 4.27, 55.41 ppm; 5.27 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.5-5.4 5.2=100 HG2 PRO 118 - HA ARG 49 far 0 90 0 - 7.3-8.8 HB2 PRO 52 - HA ARG 49 far 0 90 0 - 8.4-8.9 HG2 GLU 122 - HA ARG 49 far 0 99 0 - 8.5-11.2 Violated in 3 structures by 0.02 A. Peak 1245 from cnoeabs.peaks (3.08, 4.27, 55.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HA ARG 49 OK 100 100 100 100 4.5-5.1 5.2=100 HA TYR 119 - HA ARG 49 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1246 from cnoeabs.peaks (7.66, 4.27, 55.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + HA ARG 49 OK 100 100 100 100 3.0-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (7.39, 1.74, 30.11 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.1-3.4 3.7=100 H LYS 114 - HB3 ARG 109 far 0 39 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 1248 from cnoeabs.peaks (4.27, 1.74, 30.11 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 50 - HB2 ARG 49 far 0 97 0 - 4.4-5.6 HA PRO 118 - HB2 ARG 49 far 0 99 0 - 7.3-8.3 HA ALA 135 - HB3 ARG 109 far 0 35 0 - 9.3-10.3 HA ARG 89 - HB3 ARG 109 far 0 26 0 - 9.3-11.2 HA ARG 140 - HB3 ARG 109 far 0 38 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (1.74, 1.74, 30.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB2 ARG 49 OK 100 100 - 100 HB3 ARG 109 + HB3 ARG 109 OK 28 28 - 100 Peak 1250 from cnoeabs.peaks (1.34, 1.74, 30.11 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 20 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (1.39, 1.74, 30.11 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 38 38 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 32 0 - 5.7-7.8 HG LEU 132 - HB3 ARG 109 far 0 36 0 - 8.1-9.1 HD2 LYS 114 - HB3 ARG 109 far 0 26 0 - 8.1-12.0 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (1.61, 1.74, 30.11 ppm; 4.31 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 LYS 48 + HB2 ARG 49 OK 33 95 45 77 3.2-8.2 4.9/6464=48, 1243/3.0=18...(12) HG LEU 108 - HB3 ARG 109 far 2 37 5 - 4.5-6.6 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 7.5-8.9 HB2 LEU 87 - HB3 ARG 109 far 0 39 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1253 from cnoeabs.peaks (2.07, 1.74, 30.11 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-3.8 3.7=100 HG2 PRO 118 - HB2 ARG 49 far 0 90 0 - 5.0-6.4 HG2 GLU 122 - HB2 ARG 49 far 0 99 0 - 6.8-10.9 HB2 PRO 52 - HB2 ARG 49 far 0 90 0 - 7.6-8.6 HB VAL 53 - HB2 ARG 49 far 0 65 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 1254 from cnoeabs.peaks (3.08, 1.74, 30.11 ppm; 4.21 A increased from 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.3-4.2 3.7=100 HB3 TRP 88 - HB3 ARG 109 far 0 35 0 - 5.2-7.2 HA TYR 119 - HB2 ARG 49 far 0 100 0 - 7.7-9.5 HE2 LYS 86 - HB3 ARG 109 far 0 33 0 - 8.5-10.4 HE3 LYS 86 - HB3 ARG 109 far 0 32 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1255 from cnoeabs.peaks (7.66, 1.74, 30.11 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 50 + HB2 ARG 49 OK 100 100 100 100 3.6-4.2 4.7=100 H VAL 82 - HB3 ARG 109 far 0 24 0 - 7.9-9.7 H GLU 122 - HB2 ARG 49 far 0 87 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1256 from cnoeabs.peaks (7.39, 1.34, 30.11 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + HB3 ARG 49 OK 100 100 100 100 3.1-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1257 from cnoeabs.peaks (4.27, 1.34, 30.11 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-2.2 3.0=100 HA2 GLY 50 - HB3 ARG 49 far 0 97 0 - 5.4-5.8 HA PRO 118 - HB3 ARG 49 far 0 99 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (1.74, 1.34, 30.11 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1259 from cnoeabs.peaks (1.34, 1.34, 30.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HB3 ARG 49 OK 100 100 - 100 Peak 1260 from cnoeabs.peaks (1.39, 1.34, 30.11 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (1.61, 1.34, 30.11 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 - HB3 ARG 49 poor 19 95 20 - 4.1-7.8 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (2.07, 1.34, 30.11 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.0-3.8 3.7=100 HG2 PRO 118 - HB3 ARG 49 far 9 90 10 - 5.3-6.8 HG2 GLU 122 - HB3 ARG 49 far 0 99 0 - 6.6-9.7 HB2 PRO 52 - HB3 ARG 49 far 0 90 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1263 from cnoeabs.peaks (3.08, 1.34, 30.11 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.5 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 100 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (7.66, 1.34, 30.11 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.99: * H GLY 50 + HB3 ARG 49 OK 99 100 100 99 4.4-4.7 4.7=99 H GLU 122 - HB3 ARG 49 far 0 87 0 - 9.7-11.0 Violated in 2 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (7.39, 1.39, 26.78 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.5-3.3 6466=100, 6464/3.0=67...(15) H LYS 114 - HG LEU 116 far 0 72 0 - 5.6-6.7 H LYS 114 - HG LEU 132 far 0 90 0 - 8.4-9.5 H LYS 114 - HG2 ARG 49 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (4.27, 1.39, 26.78 ppm; 4.27 A increased from 4.02 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 49 + HG2 ARG 49 OK 100 100 100 100 3.8-4.2 3.9=100 HA2 GLY 50 + HG2 ARG 49 OK 42 97 45 95 4.1-6.3 2.9/6476=56, 3.6/8222=45...(7) HA PRO 118 - HG2 ARG 49 far 0 99 0 - 6.3-8.3 HA ALA 135 - HG LEU 132 far 0 84 0 - 7.2-7.6 HA PRO 118 - HG LEU 116 far 0 69 0 - 8.9-10.1 HA PRO 118 - HG LEU 132 far 0 87 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (1.74, 1.39, 26.78 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.5 3.0=100 HG LEU 66 - HG LEU 116 far 0 58 0 - 4.5-5.7 HB ILE 83 - HG LEU 132 far 0 82 0 - 6.2-6.6 HB3 ARG 109 - HG LEU 132 far 0 71 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1268 from cnoeabs.peaks (1.34, 1.39, 26.78 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 HB VAL 82 - HG LEU 132 far 0 53 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 1269 from cnoeabs.peaks (1.39, 1.39, 26.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HG2 ARG 49 OK 100 100 - 100 HG LEU 132 + HG LEU 132 OK 86 86 - 100 HG LEU 116 + HG LEU 116 OK 59 59 - 100 Peak 1270 from cnoeabs.peaks (1.61, 1.39, 26.78 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 48 - HG2 ARG 49 far 0 95 0 - 5.1-7.9 HB2 LEU 79 - HG LEU 116 far 0 55 0 - 7.1-8.2 HB2 LEU 79 - HG LEU 132 far 0 71 0 - 7.1-7.7 HB3 LEU 64 - HG LEU 116 far 0 72 0 - 7.9-8.9 HG LEU 108 - HG LEU 116 far 0 70 0 - 9.5-10.6 HB3 LEU 26 - HG LEU 116 far 0 51 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1271 from cnoeabs.peaks (2.07, 1.39, 26.78 ppm; 4.57 A): 2 out of 10 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 + HG2 ARG 49 OK 45 90 50 99 3.6-5.7 ~10983=45, ~11511=39...(20) HB2 PRO 129 - HG LEU 132 far 0 88 0 - 6.3-6.8 HB2 GLU 131 - HG LEU 132 far 0 76 0 - 6.6-8.0 HG2 PRO 118 - HG LEU 116 far 0 59 0 - 6.8-8.8 HB2 PRO 52 - HG2 ARG 49 far 0 90 0 - 6.9-8.1 HG2 GLU 122 - HG2 ARG 49 far 0 99 0 - 7.0-10.9 HB VAL 53 - HG LEU 116 far 0 40 0 - 7.6-9.9 HB VAL 53 - HG2 ARG 49 far 0 65 0 - 8.3-10.7 HD2 ARG 49 - HG LEU 116 far 0 72 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1272 from cnoeabs.peaks (3.08, 1.39, 26.78 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.8 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 100 0 - 7.5-9.4 HA TYR 119 - HG LEU 116 far 0 71 0 - 8.2-9.5 HA2 GLY 78 - HG LEU 132 far 0 90 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1273 from cnoeabs.peaks (7.66, 1.39, 26.78 ppm; 5.27 A): 1 out of 6 assignments used, quality = 1.00: * H GLY 50 + HG2 ARG 49 OK 100 100 100 100 3.0-4.6 6476=100, 6477/1.8=97...(12) H LEU 66 - HG LEU 116 far 0 59 0 - 6.1-7.1 HD21 ASN 130 - HG LEU 132 far 0 81 0 - 7.8-10.1 H GLU 122 - HG2 ARG 49 far 0 87 0 - 9.3-11.2 H VAL 82 - HG LEU 132 far 0 62 0 - 9.7-9.9 H GLU 122 - HG LEU 116 far 0 56 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (7.39, 1.61, 26.78 ppm; 4.38 A increased from 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.3-4.2 6466/1.8=96, 6464/3.0=78...(17) H LYS 114 - HG LEU 108 far 0 92 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1275 from cnoeabs.peaks (4.27, 1.61, 26.78 ppm; 4.19 A): 2 out of 17 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 3.1-3.5 3.9=100 HA2 GLY 50 + HG3 ARG 49 OK 43 97 45 97 3.8-6.4 2.9/6477=59, 3.6/8221=49...(8) HA GLU 142 - HG2 ARG 141 poor 9 38 25 - 3.6-6.5 HA GLU 142 - HG3 ARG 144 poor 8 42 20 - 3.9-9.5 HA ARG 140 - HG2 ARG 144 far 8 52 15 - 4.5-11.9 HA ARG 140 - HG3 ARG 144 far 7 67 10 - 4.2-12.9 HA GLU 142 - HG2 ARG 144 far 0 32 0 - 4.8-8.7 HA SER 138 - HG2 ARG 141 far 0 58 0 - 4.9-5.3 HB THR 92 - HG LEU 108 far 0 50 0 - 5.8-6.6 HA ARG 140 - HG2 ARG 141 far 0 60 0 - 6.0-7.3 HA ARG 89 - HG LEU 108 far 0 69 0 - 6.5-7.1 HA PRO 118 - HG3 ARG 49 far 0 99 0 - 7.2-9.0 HA SER 138 - HG3 ARG 144 far 0 64 0 - 8.1-15.0 HA SER 138 - HG2 ARG 144 far 0 50 0 - 8.2-15.2 HB THR 99 - HG LEU 108 far 0 90 0 - 9.2-9.7 HA ALA 135 - HG2 ARG 141 far 0 55 0 - 9.8-10.9 HA LEU 95 - HG LEU 108 far 0 92 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (1.74, 1.61, 26.78 ppm; 3.03 A increased from 2.85 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 48 48 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 3.8-9.0 HB3 ARG 109 - HG LEU 108 far 0 73 0 - 4.5-6.6 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 5.4-13.5 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 6.0-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 6.1-14.3 HG LEU 95 - HG LEU 108 far 0 75 0 - 6.9-7.7 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 7.2-10.3 HG LEU 66 - HG LEU 108 far 0 77 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1277 from cnoeabs.peaks (1.34, 1.61, 26.78 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 60 - HG LEU 108 far 0 91 0 - 7.2-8.4 HB VAL 82 - HG LEU 108 far 0 55 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (1.39, 1.61, 26.78 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG LEU 108 far 0 90 0 - 5.2-7.0 HG2 LYS 86 - HG3 ARG 144 far 0 67 0 - 6.6-16.7 HG2 LYS 86 - HG2 ARG 144 far 0 52 0 - 7.2-16.7 HB2 LEU 69 - HG LEU 108 far 0 92 0 - 7.6-8.4 HB VAL 82 - HG LEU 108 far 0 81 0 - 7.8-9.1 HG LEU 116 - HG LEU 108 far 0 79 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (1.61, 1.61, 26.78 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HG3 ARG 49 OK 100 100 - 100 HG LEU 108 + HG LEU 108 OK 90 90 - 100 HG3 ARG 144 + HG3 ARG 144 OK 68 68 - 100 HG2 ARG 141 + HG2 ARG 141 OK 58 58 - 100 HG2 ARG 144 + HG2 ARG 144 OK 47 47 - 100 Peak 1280 from cnoeabs.peaks (2.07, 1.61, 26.78 ppm; 4.41 A): 1 out of 10 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 142 - HG3 ARG 144 far 4 39 10 - 2.4-9.8 HB3 GLU 142 - HG2 ARG 144 far 1 29 5 - 4.1-9.2 HG2 PRO 118 - HG3 ARG 49 far 0 90 0 - 5.3-6.6 HB3 GLU 142 - HG2 ARG 141 far 0 34 0 - 5.9-8.5 HB2 PRO 52 - HG3 ARG 49 far 0 90 0 - 6.7-8.6 HG2 GLU 122 - HG3 ARG 49 far 0 99 0 - 7.5-10.4 HG2 PRO 98 - HG LEU 108 far 0 60 0 - 8.6-9.7 HB VAL 53 - HG3 ARG 49 far 0 65 0 - 8.7-11.6 HG3 PRO 98 - HG LEU 108 far 0 84 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1281 from cnoeabs.peaks (3.08, 1.61, 26.78 ppm; 4.19 A): 2 out of 8 assignments used, quality = 1.00: * HD3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 88 + HG LEU 108 OK 31 86 40 90 3.6-6.1 ~10168=34, ~8932=31...(13) HE3 LYS 86 - HG3 ARG 144 far 0 57 0 - 7.6-16.7 HA TYR 119 - HG3 ARG 49 far 0 100 0 - 8.2-9.7 HE2 LYS 86 - HG3 ARG 144 far 0 58 0 - 8.3-16.2 HE3 LYS 86 - HG2 ARG 144 far 0 44 0 - 8.7-16.8 HE3 LYS 86 - HG2 ARG 141 far 0 51 0 - 8.9-12.3 HE2 LYS 86 - HG2 ARG 144 far 0 45 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (1.74, 2.07, 44.17 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.8-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (1.34, 2.07, 44.17 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.0-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (1.39, 2.07, 44.17 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 116 - HD2 ARG 49 far 0 90 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (1.61, 2.07, 44.17 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 - HD2 ARG 49 far 5 95 5 - 4.9-8.7 Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (2.07, 2.07, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 49 + HD2 ARG 49 OK 100 100 - 100 Peak 1290 from cnoeabs.peaks (3.08, 2.07, 44.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 119 - HD2 ARG 49 far 0 100 0 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 1293 from cnoeabs.peaks (4.27, 3.08, 44.17 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 4.5-5.1 5.2=100 HA PRO 118 + HD3 ARG 49 OK 25 99 25 100 5.6-7.3 2.3/11511=86...(13) HA2 GLY 50 - HD3 ARG 49 far 0 97 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 1294 from cnoeabs.peaks (1.74, 3.08, 44.17 ppm; 4.28 A increased from 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (1.34, 3.08, 44.17 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.4-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (1.39, 3.08, 44.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (1.61, 3.08, 44.17 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 - HD3 ARG 49 far 0 95 0 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (2.07, 3.08, 44.17 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HD3 ARG 49 OK 70 90 80 96 3.2-4.7 1.8/10983=47...(23) HG2 GLU 122 - HD3 ARG 49 far 0 99 0 - 5.3-9.3 HB VAL 53 - HD3 ARG 49 far 0 65 0 - 8.2-12.0 HB2 PRO 52 - HD3 ARG 49 far 0 90 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (3.08, 3.08, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 49 + HD3 ARG 49 OK 100 100 - 100 Peak 1301 from cnoeabs.peaks (7.66, 4.26, 44.44 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + HA2 GLY 50 OK 100 100 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1302 from cnoeabs.peaks (4.26, 4.26, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 50 + HA2 GLY 50 OK 100 100 - 100 Peak 1303 from cnoeabs.peaks (3.82, 4.26, 44.44 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 50 + HA2 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 47 - HA2 GLY 50 far 0 73 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 1304 from cnoeabs.peaks (8.01, 4.26, 44.44 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HA2 GLY 50 OK 100 100 100 100 3.4-3.5 3.6=100 H GLN 47 - HA2 GLY 50 far 0 76 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1305 from cnoeabs.peaks (7.66, 3.82, 44.44 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + HA3 GLY 50 OK 100 100 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 1306 from cnoeabs.peaks (4.26, 3.82, 44.44 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 50 + HA3 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 49 - HA3 GLY 50 far 0 97 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (3.82, 3.82, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 50 + HA3 GLY 50 OK 100 100 - 100 Peak 1308 from cnoeabs.peaks (8.01, 3.82, 44.44 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HA3 GLY 50 OK 100 100 100 100 3.0-3.2 3.6=100 H GLN 47 - HA3 GLY 50 far 0 76 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (4.72, 4.72, 56.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HA THR 51 OK 100 100 - 100 Peak 1311 from cnoeabs.peaks (4.36, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HA THR 51 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1312 from cnoeabs.peaks (0.96, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HA THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1313 from cnoeabs.peaks (8.01, 4.36, 69.71 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HB THR 51 OK 100 100 100 100 3.2-3.5 4.0=100 H GLN 47 - HB THR 51 far 0 76 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (4.72, 4.36, 69.71 ppm; 6.16 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.4-2.4 3.0=100 HA LEU 116 - HB THR 51 far 0 99 0 - 9.3-10.2 HA TYR 117 - HB THR 51 far 0 68 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1315 from cnoeabs.peaks (4.36, 4.36, 69.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HB THR 51 OK 100 100 - 100 Peak 1316 from cnoeabs.peaks (0.96, 4.36, 69.71 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HB THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.01, 0.96, 19.03 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + QG2 THR 51 OK 100 100 100 100 2.1-2.3 6489=100, 6484/8192=39...(18) H GLN 47 - QG2 THR 51 poor 15 76 20 - 3.8-4.2 Violated in 0 structures by 0.00 A. Peak 1318 from cnoeabs.peaks (4.72, 0.96, 19.03 ppm; 6.16 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + QG2 THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 HA LEU 116 - QG2 THR 51 poor 20 99 60 33 6.3-7.2 4760/10648=31, 11704/8213=2 HA TYR 117 - QG2 THR 51 far 0 68 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (4.36, 0.96, 19.03 ppm; 2.72 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + QG2 THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (0.96, 0.96, 19.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + QG2 THR 51 OK 100 100 - 100 Peak 1321 from cnoeabs.peaks (4.72, 3.26, 50.40 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD2 PRO 52 OK 100 100 100 100 2.2-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1322 from cnoeabs.peaks (3.26, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HA THR 51 OK 100 100 100 100 2.2-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1323 from cnoeabs.peaks (4.72, 3.54, 50.40 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD3 PRO 52 OK 100 100 100 100 2.2-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1324 from cnoeabs.peaks (3.54, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HA THR 51 OK 100 100 100 100 2.2-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1326 from cnoeabs.peaks (2.05, 3.26, 50.40 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 90 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (1.94, 3.26, 50.40 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (1.94, 3.26, 50.40 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1329 from cnoeabs.peaks (2.00, 3.26, 50.40 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1330 from cnoeabs.peaks (3.26, 3.26, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD2 PRO 52 OK 100 100 - 100 Peak 1331 from cnoeabs.peaks (3.54, 3.26, 50.40 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (2.05, 3.54, 50.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 90 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 1335 from cnoeabs.peaks (1.94, 3.54, 50.40 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1336 from cnoeabs.peaks (1.94, 3.54, 50.40 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1337 from cnoeabs.peaks (2.00, 3.54, 50.40 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (3.26, 3.54, 50.40 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1339 from cnoeabs.peaks (3.54, 3.54, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD3 PRO 52 OK 100 100 - 100 Peak 1341 from cnoeabs.peaks (4.10, 4.10, 62.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HA PRO 52 OK 100 100 - 100 HA THR 99 + HA THR 99 OK 95 95 - 100 HA VAL 53 + HA VAL 53 OK 40 40 - 100 Peak 1342 from cnoeabs.peaks (2.05, 4.10, 62.73 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 52 + HA PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HA THR 99 OK 63 92 70 98 4.7-5.6 ~7163=38, ~3265=37...(17) HB2 PRO 52 - HA VAL 53 far 0 53 0 - 5.8-6.1 HG3 PRO 98 - HA THR 99 far 0 96 0 - 6.4-6.9 HD2 ARG 49 - HA PRO 52 far 0 90 0 - 6.9-9.1 HB2 GLU 90 - HA THR 99 far 0 56 0 - 8.7-9.6 HD2 ARG 49 - HA VAL 53 far 0 43 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.72 A): 4 out of 9 assignments used, quality = 1.00: * HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 52 + HA VAL 53 OK 41 53 100 77 4.7-5.0 2.3/1365=20, 2.3/9845=18...(13) HB2 ARG 89 + HA THR 99 OK 34 95 50 71 4.0-6.4 ~9152=24, ~9152=21...(7) HG2 PRO 52 - HA VAL 53 poor 13 53 45 56 5.3-6.9 1365=24, 1.8/9845=18...(4) HB3 PRO 98 - HA THR 99 far 0 86 0 - 6.0-6.4 HB ILE 56 - HA VAL 53 far 0 40 0 - 7.5-9.2 HB2 MET 59 - HA THR 99 far 0 80 0 - 8.3-10.1 HB2 PRO 118 - HA PRO 52 far 0 90 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.73 A): 4 out of 9 assignments used, quality = 1.00: HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 52 + HA VAL 53 OK 41 53 100 78 4.7-5.0 2.3/1365=20, 2.3/9845=18...(13) HB2 ARG 89 + HA THR 99 OK 34 95 50 71 4.0-6.4 ~9152=24, ~9152=21...(7) HG2 PRO 52 - HA VAL 53 poor 13 53 45 56 5.3-6.9 1365=24, 1.8/9845=18...(4) HB3 PRO 98 - HA THR 99 far 0 88 0 - 6.0-6.4 HB ILE 56 - HA VAL 53 far 0 41 0 - 7.5-9.2 HB2 MET 59 - HA THR 99 far 0 78 0 - 8.3-10.1 HB2 PRO 118 - HA PRO 52 far 0 89 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1345 from cnoeabs.peaks (2.00, 4.10, 62.73 ppm; 5.17 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 QE MET 59 + HA THR 99 OK 29 89 45 72 5.1-6.6 10097/10120=52...(6) HG3 PRO 52 - HA VAL 53 poor 11 53 20 - 5.3-6.9 HB2 GLU 90 - HA THR 99 far 0 61 0 - 8.7-9.6 HB3 GLU 90 - HA THR 99 far 0 95 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (8.69, 4.10, 62.73 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 53 + HA PRO 52 OK 100 100 100 100 2.2-2.3 3.6=100 H VAL 53 + HA VAL 53 OK 53 53 100 100 2.8-2.9 3.0=100 H THR 92 - HA THR 99 far 0 88 0 - 5.1-6.2 H ILE 56 - HA VAL 53 far 0 28 0 - 5.7-7.9 H ILE 56 - HA PRO 52 far 0 65 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1349 from cnoeabs.peaks (4.10, 2.05, 32.05 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HB2 PRO 33 OK 76 76 100 100 3.0-3.0 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 49 0 - 5.7-5.8 HA VAL 53 - HB2 PRO 52 far 0 87 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (2.05, 2.05, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HB2 PRO 52 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 65 65 - 100 Peak 1351 from cnoeabs.peaks (1.94, 2.05, 32.05 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 45 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 1352 from cnoeabs.peaks (1.94, 2.05, 32.05 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 47 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 1353 from cnoeabs.peaks (2.00, 2.05, 32.05 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 37 - HB2 PRO 33 far 0 69 0 - 6.7-7.8 HB3 GLU 37 - HB2 PRO 33 far 0 73 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1354 from cnoeabs.peaks (3.26, 2.05, 32.05 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1357 from cnoeabs.peaks (4.10, 1.94, 32.05 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HA VAL 53 - HB3 PRO 52 far 0 87 0 - 4.7-5.0 HA THR 99 - HB3 PRO 98 far 0 79 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.05, 1.94, 32.05 ppm; 2.68 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 98 + HB3 PRO 98 OK 80 80 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 76 76 100 100 3.0-3.0 2.3=100 HB3 LYS 61 - HB3 PRO 98 far 0 62 0 - 7.5-8.9 HB3 GLN 62 - HB3 PRO 98 far 0 70 0 - 8.9-10.1 HD2 ARG 49 - HB3 PRO 52 far 0 90 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1359 from cnoeabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 70 70 - 100 Peak 1360 from cnoeabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 71 71 - 100 Reference assignment not found: HG2 PRO 52 - HB3 PRO 52 Peak 1361 from cnoeabs.peaks (2.00, 1.94, 32.05 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 59 - HB3 PRO 98 far 0 73 0 - 7.7-8.8 QE MET 11 - HB3 PRO 98 far 0 80 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (4.10, 1.94, 27.30 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HG2 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HA VAL 53 + HG2 PRO 52 OK 45 87 80 65 5.3-6.9 9845/1.8=35, 1325/2.3=19...(7) HA LEU 26 - HG3 PRO 12 far 0 43 0 - 9.6-23.5 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (2.05, 1.94, 27.30 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HG2 PRO 12 far 4 76 5 - 3.5-13.3 HB3 GLN 62 - HG3 PRO 12 far 3 67 5 - 3.5-14.8 HB3 LYS 61 - HG2 PRO 12 far 0 68 0 - 4.4-8.9 HB3 LYS 61 - HG3 PRO 12 far 0 59 0 - 4.7-10.3 HB2 LEU 26 - HG3 PRO 12 far 0 61 0 - 9.0-23.9 HD2 ARG 49 - HG2 PRO 52 far 0 90 0 - 9.2-11.4 HG3 PRO 98 - HG3 PRO 12 far 0 77 0 - 9.3-15.8 HG3 PRO 98 - HG2 PRO 12 far 0 86 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 80 80 - 100 HG3 PRO 12 + HG3 PRO 12 OK 67 67 - 100 Reference assignment not found: HB3 PRO 52 - HG2 PRO 52 Peak 1368 from cnoeabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 79 79 - 100 HG3 PRO 12 + HG3 PRO 12 OK 65 65 - 100 Peak 1369 from cnoeabs.peaks (2.00, 1.94, 27.30 ppm; 2.70 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 + HG2 PRO 12 OK 62 87 80 89 2.0-4.5 11046/2.3=27...(18) QE MET 11 - HG3 PRO 12 far 12 77 15 - 2.9-4.7 HB VAL 63 - HG3 PRO 12 far 0 71 0 - 5.3-18.2 HB VAL 63 - HG2 PRO 12 far 0 80 0 - 5.6-16.7 Violated in 0 structures by 0.00 A. Peak 1370 from cnoeabs.peaks (3.26, 1.94, 27.30 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1371 from cnoeabs.peaks (3.54, 1.94, 27.30 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1373 from cnoeabs.peaks (4.10, 2.00, 27.30 ppm; 5.01 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HG3 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 110 + HB2 GLN 111 OK 97 97 100 100 4.3-5.1 3598/3.9=65, 9284/3.0=58...(18) HA VAL 53 - HG3 PRO 52 poor 17 87 20 - 5.3-6.9 Violated in 0 structures by 0.00 A. Peak 1374 from cnoeabs.peaks (2.05, 2.00, 27.30 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 - HG3 PRO 52 far 0 90 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1375 from cnoeabs.peaks (1.94, 2.00, 27.30 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 85 0 - 5.7-7.6 HB ILE 56 - HB2 GLN 111 far 0 85 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1376 from cnoeabs.peaks (1.94, 2.00, 27.30 ppm; 2.74 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 83 0 - 5.7-7.6 HB ILE 56 - HB2 GLN 111 far 0 87 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1377 from cnoeabs.peaks (2.00, 2.00, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HG3 PRO 52 OK 100 100 - 100 HB2 GLN 111 + HB2 GLN 111 OK 99 99 - 100 Peak 1378 from cnoeabs.peaks (3.26, 2.00, 27.30 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 TYR 112 + HB2 GLN 111 OK 65 99 100 65 4.1-4.6 7366/7359=60, 7379/7388=13 Violated in 0 structures by 0.00 A. Peak 1379 from cnoeabs.peaks (3.54, 2.00, 27.30 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1381 from cnoeabs.peaks (8.69, 4.08, 62.40 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 53 + HA VAL 53 OK 100 100 100 100 2.8-2.9 3.0=100 H VAL 53 + HA PRO 52 OK 53 53 100 100 2.2-2.3 3.6=100 H ILE 56 - HA VAL 53 far 0 65 0 - 5.7-7.9 H ILE 56 - HA PRO 52 far 0 28 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (4.08, 4.08, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 HA PRO 52 + HA PRO 52 OK 40 40 - 100 Peak 1383 from cnoeabs.peaks (2.10, 4.08, 62.40 ppm; 4.52 A): 2 out of 6 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 100 100 2.9-3.0 3.0=100 HB VAL 53 + HA PRO 52 OK 26 53 100 49 4.3-5.1 1387=20, 10489/10694=18...(5) HD2 ARG 49 - HA PRO 52 far 0 28 0 - 6.9-9.1 HG2 PRO 118 - HA PRO 52 far 0 48 0 - 8.6-9.7 HD2 ARG 49 - HA VAL 53 far 0 65 0 - 8.8-11.9 HG2 PRO 118 - HA VAL 53 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (0.91, 4.08, 62.40 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 100 100 2.3-2.7 3.2=100 QG1 VAL 53 - HA PRO 52 far 0 53 0 - 5.2-5.5 QG2 VAL 63 - HA VAL 53 far 0 81 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (1.05, 4.08, 62.40 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.2-2.6 3.2=100 QG2 VAL 53 - HA PRO 52 poor 16 53 40 77 3.2-4.6 1396/3.6=51...(11) HG3 LYS 114 - HA VAL 53 far 0 100 0 - 8.2-9.7 QD2 LEU 26 - HA VAL 53 far 0 81 0 - 8.7-9.8 QG2 THR 110 - HA VAL 53 far 0 76 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1386 from cnoeabs.peaks (8.69, 2.10, 30.41 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 53 + HB VAL 53 OK 100 100 100 100 2.2-2.7 3.9=100 H ASN 130 - HB2 GLU 131 far 3 67 5 - 4.7-6.2 H ILE 56 - HB VAL 53 far 0 65 0 - 5.3-8.8 Violated in 0 structures by 0.00 A. Peak 1387 from cnoeabs.peaks (4.08, 2.10, 30.41 ppm; 4.56 A): 3 out of 4 assignments used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 132 + HB2 GLU 131 OK 63 67 95 98 3.8-5.5 2.8/7661=67...(11) HA PRO 52 + HB VAL 53 OK 43 87 100 49 4.3-5.1 1383=21, 10456/10489=17...(5) HD3 PRO 118 - HB VAL 53 far 0 92 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 1388 from cnoeabs.peaks (2.10, 2.10, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 62 62 - 100 Peak 1389 from cnoeabs.peaks (0.91, 2.10, 30.41 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 80 - HB2 GLU 131 poor 18 61 30 - 2.4-4.5 QG2 VAL 63 - HB VAL 53 far 0 81 0 - 7.8-9.1 QG1 VAL 63 - HB VAL 53 far 0 100 0 - 9.5-11.3 QG2 ILE 136 - HB2 GLU 131 far 0 44 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (1.05, 2.10, 30.41 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 26 - HB VAL 53 far 0 81 0 - 7.8-8.5 HG3 LYS 114 - HB VAL 53 far 0 100 0 - 9.7-12.1 HB2 LEU 116 - HB VAL 53 far 0 87 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1391 from cnoeabs.peaks (8.69, 0.91, 22.18 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 53 + QG1 VAL 53 OK 100 100 100 100 3.6-3.8 4.0=100 H ILE 56 + QG1 VAL 53 OK 32 65 55 87 3.1-5.3 3.0/11305=56...(9) H ILE 56 - QG1 VAL 63 far 0 35 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 1392 from cnoeabs.peaks (4.08, 0.91, 22.18 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.3-2.7 3.2=100 HA LEU 26 - QG1 VAL 63 far 0 61 0 - 5.0-5.4 HA PRO 52 - QG1 VAL 53 far 0 87 0 - 5.2-5.5 HA LYS 24 - QG1 VAL 63 far 0 47 0 - 6.1-7.0 HA LEU 26 - QG1 VAL 53 far 0 98 0 - 7.8-8.4 HD3 PRO 118 - QG1 VAL 53 far 0 92 0 - 9.1-10.2 HB THR 110 - QG1 VAL 53 far 0 65 0 - 9.5-11.5 HA LYS 24 - QG1 VAL 53 far 0 83 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1393 from cnoeabs.peaks (2.10, 0.91, 22.18 ppm; 3.06 A): 3 out of 10 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 25 + QG1 VAL 63 OK 61 65 100 94 1.9-2.5 9867/2.1=42, 1.8/9873=34...(21) HB3 GLN 62 + QG1 VAL 63 OK 22 32 100 68 3.4-3.6 1.8/8342=22, 8343=18...(10) HB2 LEU 26 - QG1 VAL 63 far 0 39 0 - 5.0-5.5 HB2 LEU 26 - QG1 VAL 53 far 0 71 0 - 6.2-7.1 HB3 LYS 61 - QG1 VAL 63 far 0 40 0 - 7.3-7.6 HB3 GLN 25 - QG1 VAL 53 far 0 100 0 - 8.4-10.6 HD2 ARG 49 - QG1 VAL 53 far 0 65 0 - 8.6-11.6 HG2 PRO 118 - QG1 VAL 53 far 0 97 0 - 8.7-9.8 HB VAL 53 - QG1 VAL 63 far 0 65 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1394 from cnoeabs.peaks (0.91, 0.91, 22.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 QG1 VAL 63 + QG1 VAL 63 OK 65 65 - 100 Peak 1395 from cnoeabs.peaks (1.05, 0.91, 22.18 ppm; 2.68 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 26 - QG1 VAL 63 far 2 45 5 - 3.0-3.9 QD2 LEU 26 - QG1 VAL 53 far 0 81 0 - 5.3-5.9 QG2 THR 110 - QG1 VAL 53 far 0 76 0 - 8.0-9.4 HG3 LYS 114 - QG1 VAL 53 far 0 100 0 - 8.2-9.3 HB2 LEU 116 - QG1 VAL 53 far 0 87 0 - 8.4-9.2 QG2 VAL 53 - QG1 VAL 63 far 0 65 0 - 8.5-9.5 HG2 ARG 35 - QG1 VAL 63 far 0 53 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1396 from cnoeabs.peaks (8.69, 1.05, 21.00 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.98: * H VAL 53 + QG2 VAL 53 OK 98 100 100 98 1.9-2.9 6501=78, 3.0/1397=64...(8) H ILE 56 - QG2 VAL 53 far 0 65 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 1397 from cnoeabs.peaks (4.08, 1.05, 21.00 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.98: * HA VAL 53 + QG2 VAL 53 OK 98 100 100 98 2.2-2.6 3.2=92, 3.0/1396=42...(8) HA PRO 52 - QG2 VAL 53 far 4 87 5 - 3.2-4.6 HD3 PRO 118 - QG2 VAL 53 far 0 92 0 - 6.7-8.2 HB THR 110 - QG2 VAL 53 far 0 65 0 - 8.1-12.8 HA LEU 26 - QG2 VAL 53 far 0 98 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 1398 from cnoeabs.peaks (2.10, 1.05, 21.00 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 ARG 49 - QG2 VAL 53 far 0 65 0 - 6.2-9.0 HG2 PRO 118 - QG2 VAL 53 far 0 97 0 - 6.6-7.6 HB2 LEU 26 - QG2 VAL 53 far 0 71 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 1399 from cnoeabs.peaks (0.91, 1.05, 21.00 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QG2 VAL 53 far 0 81 0 - 6.8-7.6 QD2 LEU 29 - QG2 VAL 53 far 0 98 0 - 8.2-9.3 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 8.5-9.5 HB2 LEU 64 - QG2 VAL 53 far 0 95 0 - 8.6-10.8 QD1 LEU 97 - QG2 VAL 53 far 0 71 0 - 9.4-11.7 QG2 ILE 91 - QG2 VAL 53 far 0 81 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (1.05, 1.05, 21.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 Peak 1401 from cnoeabs.peaks (4.69, 4.69, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HA ARG 55 OK 100 100 - 100 Peak 1402 from cnoeabs.peaks (1.77, 4.69, 55.01 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 PRO 57 - HA ARG 55 far 0 98 0 - 8.2-8.6 HB2 PRO 12 - HA ARG 55 far 0 92 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (1.54, 4.69, 55.01 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG3 PRO 57 - HA ARG 55 far 0 68 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (1.54, 4.69, 55.01 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 HG3 PRO 57 - HA ARG 55 far 0 63 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1405 from cnoeabs.peaks (3.18, 4.69, 55.01 ppm; 4.29 A increased from 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 55 + HA ARG 55 OK 97 100 100 97 3.2-4.9 5.3=54, 1437/2.9=37...(11) HD3 ARG 55 + HA ARG 55 OK 96 99 100 97 2.6-4.9 5.3=54, 1430/2.9=42...(11) HB2 TRP 17 - HA ARG 55 far 3 65 5 - 4.2-16.5 Violated in 0 structures by 0.00 A. Peak 1406 from cnoeabs.peaks (3.19, 4.69, 55.01 ppm; 4.29 A increased from 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 55 + HA ARG 55 OK 97 100 100 97 2.6-4.9 5.3=54, 1430/2.9=42...(11) HD2 ARG 55 + HA ARG 55 OK 96 99 100 97 3.2-4.9 5.3=54, 1437/2.9=37...(11) Violated in 0 structures by 0.00 A. Peak 1407 from cnoeabs.peaks (8.66, 4.69, 55.01 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 56 + HA ARG 55 OK 100 100 100 100 2.1-2.5 3.6=100 H VAL 53 - HA ARG 55 far 0 65 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 1408 from cnoeabs.peaks (4.69, 1.77, 32.59 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1409 from cnoeabs.peaks (1.77, 1.77, 32.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 55 + HB3 ARG 55 OK 100 100 - 100 Peak 1410 from cnoeabs.peaks (1.54, 1.77, 32.59 ppm; 3.01 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HB3 ARG 55 far 0 68 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (1.54, 1.77, 32.59 ppm; 3.01 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HB3 ARG 55 far 0 63 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (3.18, 1.77, 32.59 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.1-4.2 3.9=100 HB2 TRP 17 - HB3 ARG 55 far 0 65 0 - 5.0-18.3 Violated in 0 structures by 0.00 A. Peak 1413 from cnoeabs.peaks (3.19, 1.77, 32.59 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.0-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (8.66, 1.77, 32.59 ppm; 4.15 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.94: * H ILE 56 + HB3 ARG 55 OK 94 100 100 94 2.3-4.0 4.4=86, 10610/3.0=26...(6) H VAL 53 - HB3 ARG 55 far 0 65 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1415 from cnoeabs.peaks (4.69, 1.54, 26.43 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1416 from cnoeabs.peaks (1.77, 1.54, 26.43 ppm; 2.83 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 55 + HG2 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1430/3.0=19...(12) HB3 ARG 55 + HG3 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1430/3.0=19...(12) HB ILE 83 - HG2 ARG 109 far 0 26 0 - 4.5-4.9 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 7.0-10.0 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 7.5-10.3 HD3 LYS 86 - HG2 ARG 109 far 0 22 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 29 29 - 100 Peak 1418 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 31 31 - 100 Reference assignment not found: HG3 ARG 55 - HG2 ARG 55 Peak 1419 from cnoeabs.peaks (3.18, 1.54, 26.43 ppm; 3.71 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 6.5-17.2 HB2 TRP 17 - HG2 ARG 55 far 0 65 0 - 6.8-17.3 HA VAL 73 - HG2 ARG 109 far 0 38 0 - 8.1-9.6 HD2 ARG 144 - HG2 ARG 109 far 0 40 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1420 from cnoeabs.peaks (3.19, 1.54, 26.43 ppm; 3.71 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HA VAL 73 - HG2 ARG 109 far 0 40 0 - 8.1-9.6 HD2 ARG 144 - HG2 ARG 109 far 0 40 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (4.69, 1.54, 26.43 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 1423 from cnoeabs.peaks (1.77, 1.54, 26.43 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 55 + HG3 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1430/3.0=19...(12) HB3 ARG 55 + HG2 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1430/3.0=19...(12) HB ILE 83 - HG2 ARG 109 far 0 30 0 - 4.5-4.9 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 7.0-10.0 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 7.5-10.3 HD3 LYS 86 - HG2 ARG 109 far 0 25 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 34 34 - 100 Reference assignment not found: HG2 ARG 55 - HG3 ARG 55 Peak 1425 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 36 36 - 100 Peak 1426 from cnoeabs.peaks (3.18, 1.54, 26.43 ppm; 3.72 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 6.5-17.2 HB2 TRP 17 - HG2 ARG 55 far 0 65 0 - 6.8-17.3 HA VAL 73 - HG2 ARG 109 far 0 43 0 - 8.1-9.6 HD2 ARG 144 - HG2 ARG 109 far 0 46 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (3.19, 1.54, 26.43 ppm; 3.72 A): 4 out of 7 assignments used, quality = 1.00: * HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HA VAL 73 - HG2 ARG 109 far 0 46 0 - 8.1-9.6 HD3 ARG 140 - HG2 ARG 109 far 0 22 0 - 8.3-12.1 HD2 ARG 144 - HG2 ARG 109 far 0 46 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1429 from cnoeabs.peaks (4.69, 3.18, 43.14 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HD2 ARG 55 OK 99 100 100 99 3.2-4.9 5.3=67, 1406/1.8=43...(11) HA ARG 55 + HD3 ARG 55 OK 97 98 100 99 2.6-4.9 5.3=67, 2.9/1430=46...(11) Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (1.77, 3.18, 43.14 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.95: HB3 ARG 55 + HD3 ARG 55 OK 85 98 90 96 2.1-4.2 3.9=72, 1416/3.0=33...(11) * HB3 ARG 55 + HD2 ARG 55 OK 67 100 70 96 2.0-4.2 3.9=72, 1416/3.0=33...(11) HD3 LYS 86 - HD3 ARG 144 far 0 53 0 - 5.0-16.5 HB3 ARG 145 - HD3 ARG 144 far 0 72 0 - 5.0-8.9 HB3 ARG 145 - HD2 ARG 144 far 0 79 0 - 5.5-9.1 HD3 LYS 86 - HD2 ARG 144 far 0 59 0 - 5.8-16.7 HG2 PRO 57 - HD2 ARG 55 far 0 98 0 - 7.3-11.6 HG2 PRO 57 - HD3 ARG 55 far 0 95 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (1.54, 3.18, 43.14 ppm; 3.86 A): 4 out of 12 assignments used, quality = 1.00: * HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.5-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 62 5 - 3.7-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 60 0 - 4.5-9.5 HG2 ARG 145 - HD3 ARG 144 far 0 56 0 - 5.1-10.3 HG3 PRO 57 - HD2 ARG 55 far 0 68 0 - 7.4-12.0 HG3 PRO 57 - HD3 ARG 55 far 0 64 0 - 8.0-11.7 HG2 ARG 109 - HD2 ARG 144 far 0 75 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 71 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1432 from cnoeabs.peaks (1.54, 3.18, 43.14 ppm; 3.88 A): 4 out of 12 assignments used, quality = 1.00: * HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.5-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 4 71 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.7-9.9 HG3 ARG 145 - HD3 ARG 144 far 3 64 5 - 4.5-9.5 HG2 ARG 145 - HD3 ARG 144 far 0 60 0 - 5.1-10.3 HG3 PRO 57 - HD2 ARG 55 far 0 63 0 - 7.4-12.0 HG3 PRO 57 - HD3 ARG 55 far 0 59 0 - 8.0-11.7 HG2 ARG 109 - HD2 ARG 144 far 0 79 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 66 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (3.18, 3.18, 43.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 97 97 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 84 84 - 100 Peak 1434 from cnoeabs.peaks (3.19, 3.18, 43.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 ARG 55 + HD2 ARG 55 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 98 98 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 87 87 - 100 Reference assignment not found: HD3 ARG 55 - HD2 ARG 55 Peak 1436 from cnoeabs.peaks (4.69, 3.19, 43.14 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HD3 ARG 55 OK 99 100 100 99 2.6-4.9 5.3=67, 2.9/1430=44...(11) HA ARG 55 + HD2 ARG 55 OK 97 98 100 99 3.2-4.9 5.3=67, 1406/1.8=43...(11) Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (1.77, 3.19, 43.14 ppm; 3.61 A): 2 out of 12 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 97 100 100 97 2.1-4.2 3.9=76, 1416/3.0=34...(11) HB3 ARG 55 + HD2 ARG 55 OK 95 98 100 97 2.0-4.2 3.9=76, 1416/3.0=34...(11) HD3 LYS 86 - HD3 ARG 144 far 0 60 0 - 5.0-16.5 HB3 ARG 145 - HD3 ARG 144 far 0 79 0 - 5.0-8.9 HB3 ARG 145 - HD2 ARG 144 far 0 79 0 - 5.5-9.1 HD3 LYS 86 - HD2 ARG 144 far 0 59 0 - 5.8-16.7 HG2 PRO 57 - HD2 ARG 55 far 0 95 0 - 7.3-11.6 HB3 ARG 145 - HD3 ARG 141 far 0 42 0 - 7.6-17.6 HG2 PRO 57 - HD3 ARG 55 far 0 98 0 - 8.2-11.5 HB3 ARG 145 - HD2 ARG 141 far 0 55 0 - 8.5-17.4 HD3 LYS 86 - HD3 ARG 141 far 0 30 0 - 9.1-13.7 HD3 LYS 86 - HD2 ARG 141 far 0 39 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1438 from cnoeabs.peaks (1.54, 3.19, 43.14 ppm; 3.88 A): 4 out of 18 assignments used, quality = 1.00: * HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.5-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HD3 ARG 144 far 3 67 5 - 4.5-9.5 HG3 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 62 5 - 3.7-9.9 HG2 ARG 145 - HD3 ARG 144 far 0 62 0 - 5.1-10.3 HG3 PRO 57 - HD2 ARG 55 far 0 64 0 - 7.4-12.0 HG2 ARG 145 - HD2 ARG 141 far 0 41 0 - 7.9-18.1 QB ALA 135 - HD3 ARG 141 far 0 37 0 - 8.0-11.1 HG3 PRO 57 - HD3 ARG 55 far 0 68 0 - 8.0-11.7 QB ALA 135 - HD2 ARG 141 far 0 48 0 - 8.2-9.9 HG3 ARG 145 - HD2 ARG 141 far 0 45 0 - 8.2-19.1 HG2 ARG 145 - HD3 ARG 141 far 0 31 0 - 8.3-19.2 HG3 ARG 145 - HD3 ARG 141 far 0 34 0 - 8.9-18.0 HG2 ARG 109 - HD2 ARG 144 far 0 75 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 71 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (1.54, 3.19, 43.14 ppm; 3.90 A): 4 out of 18 assignments used, quality = 1.00: * HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.5-3.0 3.0=100 HG3 ARG 145 - HD3 ARG 144 far 4 71 5 - 4.5-9.5 HG3 ARG 145 - HD2 ARG 144 far 4 71 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.7-9.9 HG2 ARG 145 - HD3 ARG 144 far 0 67 0 - 5.1-10.3 HG3 PRO 57 - HD2 ARG 55 far 0 59 0 - 7.4-12.0 HG2 ARG 145 - HD2 ARG 141 far 0 45 0 - 7.9-18.1 QB ALA 135 - HD3 ARG 141 far 0 34 0 - 8.0-11.1 HG3 PRO 57 - HD3 ARG 55 far 0 63 0 - 8.0-11.7 QB ALA 135 - HD2 ARG 141 far 0 45 0 - 8.2-9.9 HG3 ARG 145 - HD2 ARG 141 far 0 48 0 - 8.2-19.1 HG2 ARG 145 - HD3 ARG 141 far 0 34 0 - 8.3-19.2 HG3 ARG 145 - HD3 ARG 141 far 0 37 0 - 8.9-18.0 HG2 ARG 109 - HD2 ARG 144 far 0 79 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 66 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1440 from cnoeabs.peaks (3.18, 3.19, 43.14 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HD3 ARG 55 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 98 98 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 91 91 - 100 HD2 ARG 141 + HD2 ARG 141 OK 48 48 - 100 HD3 ARG 141 + HD3 ARG 141 OK 31 31 - 100 Reference assignment not found: HD2 ARG 55 - HD3 ARG 55 Peak 1441 from cnoeabs.peaks (3.19, 3.19, 43.14 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 97 97 - 100 HD3 ARG 144 + HD3 ARG 144 OK 94 94 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 HD3 ARG 141 + HD3 ARG 141 OK 40 40 - 100 Peak 1444 from cnoeabs.peaks (4.31, 4.31, 56.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 56 + HA ILE 56 OK 100 100 - 100 Peak 1445 from cnoeabs.peaks (1.95, 4.31, 56.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 56 + HA ILE 56 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 52 - HA ILE 56 far 0 87 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (0.86, 4.31, 56.11 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HA ILE 56 OK 100 100 100 100 2.2-2.6 3.2=100 QD1 LEU 64 + HA ILE 56 OK 99 99 100 100 6.7-7.3 ~10622=76, ~11010=76...(15) QD1 LEU 97 - HA ILE 56 far 0 92 0 - 8.6-9.8 QD2 LEU 97 - HA ILE 56 far 0 85 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (1.20, 4.31, 56.11 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 56 + HA ILE 56 OK 100 100 100 100 2.3-2.6 3.8=100 * HG12 ILE 56 + HA ILE 56 OK 100 100 100 100 2.7-3.6 3.8=100 QD1 LEU 26 + HA ILE 56 OK 78 78 100 99 4.3-5.5 10584/3.0=50, ~3215=38...(18) QG2 THR 107 - HA ILE 56 lone 4 85 35 12 7.1-8.1 9245/1446=5, 8255/3.8=4 Violated in 0 structures by 0.00 A. Peak 1448 from cnoeabs.peaks (1.20, 4.31, 56.11 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 56 + HA ILE 56 OK 100 100 100 100 2.3-2.6 3.8=100 HG12 ILE 56 + HA ILE 56 OK 100 100 100 100 2.7-3.6 3.8=100 QD1 LEU 26 + HA ILE 56 OK 80 81 100 100 4.3-5.5 10584/3.0=52...(18) QG2 THR 107 - HA ILE 56 lone 4 83 35 12 7.1-8.1 9245/1446=5, 8255/3.8=4 Violated in 0 structures by 0.00 A. Peak 1449 from cnoeabs.peaks (0.60, 4.31, 56.11 ppm; 6.10 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + HA ILE 56 OK 100 100 100 100 2.3-3.9 4.2=100 QD1 LEU 66 + HA ILE 56 OK 80 81 100 100 4.6-5.4 2.1/8400=86, ~9901=77...(9) QG2 ILE 58 - HA ILE 56 far 0 85 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (8.66, 1.95, 36.97 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-2.8 4.0=100 H VAL 53 - HB ILE 56 far 0 65 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (4.31, 1.95, 36.97 ppm; 5.64 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 56 + HB ILE 56 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 18 - HB ILE 56 far 0 83 0 - 7.0-13.6 HA PRO 12 - HB ILE 56 far 0 92 0 - 9.6-17.7 Violated in 0 structures by 0.00 A. Peak 1452 from cnoeabs.peaks (1.95, 1.95, 36.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 56 + HB ILE 56 OK 100 100 - 100 Peak 1453 from cnoeabs.peaks (0.86, 1.95, 36.97 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HB ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 64 - HB ILE 56 far 0 99 0 - 6.8-7.9 QD2 LEU 97 - HB ILE 56 far 0 85 0 - 8.1-9.5 QD1 LEU 97 - HB ILE 56 far 0 92 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.20, 1.95, 36.97 ppm; 4.62 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.6-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 74 78 95 100 4.4-5.2 ~10911=52, ~10595=49...(27) QG2 THR 107 - HB ILE 56 far 0 85 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 1455 from cnoeabs.peaks (1.20, 1.95, 36.97 ppm; 4.62 A): 3 out of 4 assignments used, quality = 1.00: HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 * HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.6-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 77 81 95 100 4.4-5.2 ~10911=52, ~10595=49...(27) QG2 THR 107 - HB ILE 56 far 0 83 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 1456 from cnoeabs.peaks (0.60, 1.95, 36.97 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 58 - HB ILE 56 far 0 85 0 - 5.6-6.2 QD1 LEU 66 - HB ILE 56 far 0 81 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (8.66, 0.86, 17.79 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 56 + QG2 ILE 56 OK 100 100 100 100 3.6-3.9 4.0=100 H LEU 69 - QG2 ILE 56 far 0 68 0 - 7.5-8.5 H THR 92 - QG2 ILE 101 far 0 41 0 - 8.0-8.6 H VAL 53 - QG2 ILE 56 far 0 65 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (4.31, 0.86, 17.79 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.2-2.6 3.2=100 HA SER 100 - QG2 ILE 101 far 0 47 0 - 5.8-5.9 HA ARG 89 - QG2 ILE 101 far 0 39 0 - 7.2-8.1 HA THR 18 - QG2 ILE 56 far 0 83 0 - 7.7-12.9 HA PRO 12 - QG2 ILE 56 far 0 92 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (1.95, 0.86, 17.79 ppm; 2.84 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 98 - QG2 ILE 101 far 0 48 0 - 6.6-7.1 HG2 PRO 12 - QG2 ILE 56 far 0 60 0 - 7.3-16.1 HB2 GLN 62 - QG2 ILE 56 far 0 60 0 - 7.6-8.4 HB2 LYS 61 - QG2 ILE 101 far 0 48 0 - 8.4-9.1 HB2 GLN 62 - QG2 ILE 101 far 0 23 0 - 8.4-9.1 HB2 ARG 89 - QG2 ILE 101 far 0 32 0 - 8.5-10.4 HB2 LYS 61 - QG2 ILE 56 far 0 100 0 - 9.4-10.6 HB3 MET 11 - QG2 ILE 101 far 0 47 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 1460 from cnoeabs.peaks (0.86, 0.86, 17.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 38 38 - 100 Peak 1461 from cnoeabs.peaks (1.20, 0.86, 17.79 ppm; 3.21 A): 3 out of 7 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 72 78 100 93 2.7-3.6 2.1/3215=24, ~10911=23...(21) QG2 THR 107 - QG2 ILE 101 poor 11 36 30 - 3.5-4.1 QG2 THR 107 - QG2 ILE 56 far 0 85 0 - 5.6-6.5 HB3 LEU 108 - QG2 ILE 101 far 0 40 0 - 7.1-7.9 HB3 LEU 108 - QG2 ILE 56 far 0 92 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1462 from cnoeabs.peaks (1.20, 0.86, 17.79 ppm; 3.21 A): 3 out of 7 assignments used, quality = 1.00: HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 * HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 75 81 100 93 2.7-3.6 2.1/3215=24, ~10911=23...(21) QG2 THR 107 - QG2 ILE 101 poor 9 34 25 - 3.5-4.1 QG2 THR 107 - QG2 ILE 56 far 0 83 0 - 5.6-6.5 HB3 LEU 108 - QG2 ILE 101 far 0 41 0 - 7.1-7.9 HB3 LEU 108 - QG2 ILE 56 far 0 93 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (0.60, 0.86, 17.79 ppm; 2.88 A): 1 out of 5 assignments used, quality = 0.99: * QD1 ILE 56 + QG2 ILE 56 OK 99 100 100 99 1.8-2.4 1481=90, 1479/3.2=27...(20) QD1 LEU 66 - QG2 ILE 56 far 0 81 0 - 3.6-4.5 QG2 ILE 58 - QG2 ILE 56 far 0 85 0 - 4.4-5.3 QG2 ILE 58 - QG2 ILE 101 far 0 36 0 - 6.2-6.8 QD1 LEU 66 - QG2 ILE 101 far 0 33 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (4.31, 1.20, 26.58 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.7-3.6 3.8=100 HA ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.3-2.6 3.8=100 HA THR 18 - HG12 ILE 56 far 4 83 5 - 6.8-15.1 HA THR 18 - HG13 ILE 56 far 0 83 0 - 8.2-15.2 Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (1.95, 1.20, 26.58 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PRO 52 - HG12 ILE 56 far 0 87 0 - 9.1-11.2 HB3 PRO 52 - HG13 ILE 56 far 0 87 0 - 9.4-10.9 HG2 PRO 12 - HG12 ILE 56 far 0 60 0 - 9.7-20.8 Violated in 0 structures by 0.00 A. Peak 1467 from cnoeabs.peaks (0.86, 1.20, 26.58 ppm; 4.13 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 99 0 - 6.2-8.7 QD1 LEU 64 - HG13 ILE 56 far 0 99 0 - 6.7-7.9 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 8.6-10.1 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 8.9-11.3 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 8.9-10.7 QD2 LEU 97 - HG13 ILE 56 far 0 85 0 - 9.4-10.4 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 9.4-11.3 QD1 LEU 97 - HG13 ILE 56 far 0 92 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 Peak 1469 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 Reference assignment not found: HG13 ILE 56 - HG12 ILE 56 Peak 1470 from cnoeabs.peaks (0.60, 1.20, 26.58 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG13 ILE 56 far 4 80 5 - 4.2-6.1 QD1 LEU 66 - HG12 ILE 56 far 0 81 0 - 4.5-7.1 QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 7.4-8.2 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 1471 from cnoeabs.peaks (8.66, 1.20, 26.58 ppm; 5.08 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.9 4.8=100 H ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.0-4.2 4.8=100 H VAL 53 - HG12 ILE 56 far 0 65 0 - 7.1-9.3 H VAL 53 - HG13 ILE 56 far 0 65 0 - 7.3-8.3 H LEU 69 - HG12 ILE 56 far 0 68 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1472 from cnoeabs.peaks (4.31, 1.20, 26.58 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.3-2.6 3.8=100 HA ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.7-3.6 3.8=100 HA THR 18 - HG12 ILE 56 far 4 83 5 - 6.8-15.1 HA THR 18 - HG13 ILE 56 far 0 83 0 - 8.2-15.2 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (1.95, 1.20, 26.58 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.6-3.0 3.0=100 HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 52 - HG12 ILE 56 far 0 87 0 - 9.1-11.2 HB3 PRO 52 - HG13 ILE 56 far 0 87 0 - 9.4-10.9 HG2 PRO 12 - HG12 ILE 56 far 0 60 0 - 9.7-20.8 Violated in 0 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (0.86, 1.20, 26.58 ppm; 4.10 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 99 0 - 6.2-8.7 QD1 LEU 64 - HG13 ILE 56 far 0 99 0 - 6.7-7.9 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 8.6-10.1 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 8.9-11.3 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 8.9-10.7 QD2 LEU 97 - HG13 ILE 56 far 0 85 0 - 9.4-10.4 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 9.4-11.3 QD1 LEU 97 - HG13 ILE 56 far 0 92 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1475 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 Reference assignment not found: HG12 ILE 56 - HG13 ILE 56 Peak 1476 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 Peak 1477 from cnoeabs.peaks (0.60, 1.20, 26.58 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG13 ILE 56 far 4 81 5 - 4.2-6.1 QD1 LEU 66 - HG12 ILE 56 far 0 80 0 - 4.5-7.1 QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 7.4-8.2 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (8.66, 0.60, 11.24 ppm; 4.69 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 56 + QD1 ILE 56 OK 100 100 100 100 3.3-4.5 5.0=84, 4.0/1463=78...(6) H VAL 53 - QD1 ILE 56 far 0 65 0 - 6.6-8.4 H LEU 69 - QD1 ILE 56 far 0 68 0 - 7.5-9.3 H LEU 42 - QD1 ILE 56 far 0 81 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (4.31, 0.60, 11.24 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.3-3.9 4.2=93, 3.2/1463=78...(10) HA THR 18 - QD1 ILE 56 far 0 83 0 - 6.6-12.7 HA PRO 12 - QD1 ILE 56 far 0 92 0 - 9.2-16.9 Violated in 0 structures by 0.00 A. Peak 1480 from cnoeabs.peaks (1.95, 0.60, 11.24 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 HG2 PRO 12 - QD1 ILE 56 far 0 60 0 - 7.3-17.5 HB3 PRO 52 - QD1 ILE 56 far 0 87 0 - 9.0-10.5 HB2 GLN 62 - QD1 ILE 56 far 0 60 0 - 9.1-9.8 HG2 PRO 52 - QD1 ILE 56 far 0 89 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (0.86, 0.60, 11.24 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.8-2.4 1463=100, 3.2/1479=30...(20) QD1 LEU 64 - QD1 ILE 56 far 0 99 0 - 4.8-6.4 QD1 LEU 97 - QD1 ILE 56 far 0 92 0 - 6.9-8.9 QD2 LEU 97 - QD1 ILE 56 far 0 85 0 - 7.0-8.0 HB3 LEU 42 - QD1 ILE 56 far 0 100 0 - 7.1-8.5 QD1 ILE 101 - QD1 ILE 56 far 0 83 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1482 from cnoeabs.peaks (1.20, 0.60, 11.24 ppm; 3.55 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 77 78 100 99 1.8-2.1 2.1/10595=71...(27) QG2 THR 107 - QD1 ILE 56 far 0 85 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 1483 from cnoeabs.peaks (1.20, 0.60, 11.24 ppm; 3.55 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 80 81 100 99 1.8-2.1 2.1/10595=71...(27) QG2 THR 107 - QD1 ILE 56 far 0 83 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 1484 from cnoeabs.peaks (0.60, 0.60, 11.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 56 + QD1 ILE 56 OK 100 100 - 100 Peak 1485 from cnoeabs.peaks (4.31, 3.34, 49.96 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.2 3.8=100 HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA THR 18 - HD3 PRO 57 far 0 82 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 1486 from cnoeabs.peaks (3.34, 4.31, 56.11 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.2 3.8=100 HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.3-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (4.31, 3.34, 49.96 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.2 3.8=100 HA THR 18 - HD3 PRO 57 far 0 83 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 1488 from cnoeabs.peaks (3.34, 4.31, 56.11 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.3-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1489 from cnoeabs.peaks (4.41, 3.34, 49.96 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA ILE 58 + HD3 PRO 57 OK 51 75 100 69 6.6-6.6 8362/8359=29...(4) HA ILE 58 + HD2 PRO 57 OK 50 76 100 66 5.6-5.7 8362/8359=32...(4) Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 LYS 114 - HD3 PRO 57 poor 12 100 35 34 5.1-6.9 9353/9346=33 HB2 LYS 114 - HD2 PRO 57 far 0 100 0 - 6.2-8.2 HB3 LEU 26 - HD2 PRO 57 far 0 93 0 - 8.0-8.9 HB2 LEU 95 - HD2 PRO 57 far 0 90 0 - 9.2-9.9 HB3 LEU 26 - HD3 PRO 57 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1491 from cnoeabs.peaks (2.18, 3.34, 49.96 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 89 0 - 8.5-10.7 HG LEU 29 - HD2 PRO 57 far 0 68 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1492 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 ARG 55 - HD3 PRO 57 poor 19 97 20 - 5.0-6.1 HB3 ARG 55 - HD2 PRO 57 far 0 98 0 - 5.9-6.7 HB3 MET 59 - HD2 PRO 57 far 0 99 0 - 7.1-8.8 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1493 from cnoeabs.peaks (1.52, 3.34, 49.96 ppm; 5.34 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 ARG 55 - HD3 PRO 57 poor 13 67 20 - 5.0-8.0 HG3 ARG 55 - HD3 PRO 57 far 9 62 15 - 5.5-8.2 HG2 ARG 55 - HD2 PRO 57 far 0 68 0 - 6.2-8.7 HG3 ARG 55 - HD2 PRO 57 far 0 63 0 - 6.8-9.0 HD3 LYS 114 - HD3 PRO 57 far 0 67 0 - 6.9-9.1 HD3 LYS 114 - HD2 PRO 57 far 0 68 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 Peak 1495 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 Reference assignment not found: HD3 PRO 57 - HD2 PRO 57 Peak 1497 from cnoeabs.peaks (4.41, 3.34, 49.96 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA ILE 58 + HD3 PRO 57 OK 52 76 100 69 6.6-6.6 8362/8359=30...(4) HA ILE 58 + HD2 PRO 57 OK 50 75 100 66 5.6-5.7 8362/8359=33...(4) Violated in 0 structures by 0.00 A. Peak 1498 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 LYS 114 - HD3 PRO 57 poor 12 100 35 34 5.1-6.9 9353/9346=33 HB2 LYS 114 - HD2 PRO 57 far 0 100 0 - 6.2-8.2 HB3 LEU 26 - HD2 PRO 57 far 0 92 0 - 8.0-8.9 HB2 LEU 95 - HD2 PRO 57 far 0 89 0 - 9.2-9.9 HB3 LEU 26 - HD3 PRO 57 far 0 93 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1499 from cnoeabs.peaks (2.18, 3.34, 49.96 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 88 0 - 8.5-10.7 HG LEU 29 - HD2 PRO 57 far 0 67 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 ARG 55 - HD3 PRO 57 poor 20 98 20 - 5.0-6.1 HB3 ARG 55 - HD2 PRO 57 far 0 97 0 - 5.9-6.7 HB3 MET 59 - HD2 PRO 57 far 0 99 0 - 7.1-8.8 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1501 from cnoeabs.peaks (1.52, 3.34, 49.96 ppm; 5.34 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 ARG 55 - HD3 PRO 57 poor 14 68 20 - 5.0-8.0 HG3 ARG 55 - HD3 PRO 57 far 9 63 15 - 5.5-8.2 HG2 ARG 55 - HD2 PRO 57 far 0 67 0 - 6.2-8.7 HG3 ARG 55 - HD2 PRO 57 far 0 62 0 - 6.8-9.0 HD3 LYS 114 - HD3 PRO 57 far 0 68 0 - 6.9-9.1 HD3 LYS 114 - HD2 PRO 57 far 0 67 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1502 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 Reference assignment not found: HD2 PRO 57 - HD3 PRO 57 Peak 1503 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 Peak 1505 from cnoeabs.peaks (4.41, 4.41, 62.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 57 + HA PRO 57 OK 100 100 - 100 Peak 1506 from cnoeabs.peaks (1.65, 4.41, 62.67 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 LYS 114 - HA PRO 57 far 0 100 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (2.18, 4.41, 62.67 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1508 from cnoeabs.peaks (1.78, 4.41, 62.67 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 ARG 55 + HA PRO 57 OK 47 98 100 48 5.1-6.0 8249/10425=30...(3) HB3 MET 59 - HA PRO 57 lone 1 99 35 4 6.6-7.8 ~11021=2 Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (1.52, 4.41, 62.67 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 ARG 55 - HA PRO 57 far 3 68 5 - 5.1-8.2 HG3 ARG 55 - HA PRO 57 far 0 63 0 - 5.4-8.4 HD3 LYS 114 - HA PRO 57 far 0 68 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (3.34, 4.41, 62.67 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1511 from cnoeabs.peaks (3.34, 4.41, 62.67 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (8.03, 4.41, 62.67 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + HA PRO 57 OK 100 100 100 100 2.3-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 1513 from cnoeabs.peaks (4.41, 1.65, 31.87 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HA ILE 58 - HB2 PRO 57 far 0 76 0 - 4.9-5.0 HA ASP 30 - HB VAL 71 far 0 51 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1514 from cnoeabs.peaks (1.65, 1.65, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 57 + HB2 PRO 57 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 59 59 - 100 Peak 1515 from cnoeabs.peaks (2.18, 1.65, 31.87 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HB VAL 71 far 0 62 0 - 6.9-7.5 HG LEU 29 - HB VAL 71 far 0 41 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (1.78, 1.65, 31.87 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 72 + HB VAL 71 OK 43 43 100 100 4.0-4.1 6747/6741=46...(33) HB3 MET 59 - HB2 PRO 57 far 0 99 0 - 5.0-6.1 HG LEU 72 - HB VAL 71 far 0 72 0 - 5.5-5.7 HB3 ARG 55 - HB2 PRO 57 far 0 98 0 - 7.6-8.1 HG LEU 95 - HB VAL 71 far 0 43 0 - 7.8-8.0 HB3 ARG 35 - HB VAL 71 far 0 59 0 - 7.9-11.0 HG LEU 39 - HB VAL 71 far 0 65 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (1.52, 1.65, 31.87 ppm; 4.38 A): 1 out of 8 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 LYS 114 - HB2 PRO 57 far 0 68 0 - 7.3-9.8 HB2 LEU 29 - HB VAL 71 far 0 70 0 - 7.3-8.7 HG2 ARG 55 - HB2 PRO 57 far 0 68 0 - 7.3-10.6 HG3 ARG 55 - HB2 PRO 57 far 0 63 0 - 8.0-10.7 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 8.7-9.4 HG3 LYS 76 - HB VAL 71 far 0 67 0 - 8.9-9.4 HG13 ILE 101 - HB2 PRO 57 far 0 63 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1518 from cnoeabs.peaks (3.34, 1.65, 31.87 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 54 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (3.34, 1.65, 31.87 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 59 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1520 from cnoeabs.peaks (8.03, 1.65, 31.87 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + HB2 PRO 57 OK 100 100 100 100 4.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1521 from cnoeabs.peaks (4.41, 2.18, 31.87 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HA ILE 58 - HB3 PRO 57 far 0 76 0 - 6.0-6.1 HA ASP 40 - HB2 MET 46 far 0 78 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (1.65, 2.18, 31.87 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 114 - HB3 PRO 57 far 0 100 0 - 5.6-7.4 HD2 LYS 48 - HB2 MET 46 far 0 76 0 - 6.5-9.7 HD3 LYS 48 - HB2 MET 46 far 0 62 0 - 7.1-8.2 HB2 LYS 114 - HB2 MET 46 far 0 89 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 1523 from cnoeabs.peaks (2.18, 2.18, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 HB2 MET 46 + HB2 MET 46 OK 83 83 - 100 Peak 1524 from cnoeabs.peaks (1.78, 2.18, 31.87 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 ARG 55 - HB3 PRO 57 far 0 98 0 - 6.3-7.1 HB3 MET 59 - HB3 PRO 57 far 0 99 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 1525 from cnoeabs.peaks (1.52, 2.18, 31.87 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 ARG 55 - HB3 PRO 57 far 0 68 0 - 5.9-9.4 HD3 LYS 114 - HB3 PRO 57 far 0 68 0 - 6.2-8.6 HG3 ARG 55 - HB3 PRO 57 far 0 63 0 - 6.6-9.6 HB2 GLU 122 - HB2 MET 46 far 0 85 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1526 from cnoeabs.peaks (3.34, 2.18, 31.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (3.34, 2.18, 31.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1529 from cnoeabs.peaks (4.41, 1.78, 27.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG2 PRO 57 OK 100 100 100 100 4.0-4.0 3.8=100 HA ILE 58 - HG2 PRO 57 far 0 76 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (1.65, 1.78, 27.60 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 LYS 114 - HG2 PRO 57 far 0 100 0 - 4.7-6.5 HB2 LEU 95 - HG2 PRO 57 far 0 90 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (2.18, 1.78, 27.60 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HG2 PRO 57 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1532 from cnoeabs.peaks (1.78, 1.78, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 57 + HG2 PRO 57 OK 100 100 - 100 Peak 1533 from cnoeabs.peaks (1.52, 1.78, 27.60 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 114 - HG2 PRO 57 far 0 68 0 - 6.4-8.5 HG2 ARG 55 - HG2 PRO 57 far 0 68 0 - 7.0-10.0 HG3 ARG 55 - HG2 PRO 57 far 0 63 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (3.34, 1.78, 27.60 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (3.34, 1.78, 27.60 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (4.41, 1.52, 27.60 ppm; 5.75 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HA ILE 58 + HG3 PRO 57 OK 31 76 100 41 5.1-5.3 11243/11012=22...(4) Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (1.65, 1.52, 27.60 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LYS 114 - HG3 PRO 57 far 0 100 0 - 6.4-8.3 HG2 ARG 89 - HD2 LYS 76 far 0 65 0 - 7.9-11.1 HB2 LEU 95 - HG3 PRO 57 far 0 90 0 - 8.1-8.9 HB VAL 71 - HD2 LYS 76 far 0 65 0 - 8.7-9.4 HB3 LEU 26 - HG3 PRO 57 far 0 93 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1539 from cnoeabs.peaks (2.18, 1.52, 27.60 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 GLU 75 + HD2 LYS 76 OK 68 68 100 100 1.9-2.4 1.8/9970=68...(20) HB2 GLN 25 - HG3 PRO 57 far 0 89 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1540 from cnoeabs.peaks (1.78, 1.52, 27.60 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HG3 PRO 57 far 0 99 0 - 5.3-6.8 HG LEU 72 - HD2 LYS 76 far 0 79 0 - 5.9-6.6 HB3 LEU 72 - HD2 LYS 76 far 0 48 0 - 6.4-6.9 HB3 ARG 55 - HG3 PRO 57 far 0 98 0 - 7.6-8.2 HG LEU 95 - HG3 PRO 57 far 0 71 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (1.52, 1.52, 27.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 57 + HG3 PRO 57 OK 100 100 - 100 HD2 LYS 76 + HD2 LYS 76 OK 70 70 - 100 Peak 1542 from cnoeabs.peaks (3.34, 1.52, 27.60 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (3.34, 1.52, 27.60 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (4.43, 4.43, 58.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 58 + HA ILE 58 OK 100 100 - 100 Peak 1547 from cnoeabs.peaks (1.70, 4.43, 58.05 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + HA ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 26 - HA ILE 58 far 0 96 0 - 7.6-8.5 HG LEU 66 - HA ILE 58 far 0 76 0 - 7.9-9.8 HG LEU 97 - HA ILE 58 far 0 89 0 - 8.6-9.8 HB3 LEU 95 - HA ILE 58 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1548 from cnoeabs.peaks (0.58, 4.43, 58.05 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HA ILE 58 OK 100 100 100 100 2.3-2.4 3.2=100 QD1 ILE 58 + HA ILE 58 OK 83 83 100 100 2.0-2.4 4.1=79, 3.1/1562=68...(12) QD1 ILE 56 - HA ILE 58 far 0 85 0 - 5.8-6.1 QD1 LEU 66 - HA ILE 58 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 1549 from cnoeabs.peaks (1.28, 4.43, 58.05 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.2 4.1=100 HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HG2 LYS 61 - HA ILE 58 far 0 83 0 - 7.8-9.4 HG3 LYS 61 - HA ILE 58 far 0 68 0 - 7.8-9.2 QB ALA 104 - HA ILE 58 far 0 100 0 - 9.2-10.1 HB3 LEU 97 - HA ILE 58 far 0 63 0 - 9.4-10.7 QG2 THR 102 - HA ILE 58 far 0 89 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1550 from cnoeabs.peaks (1.29, 4.43, 58.05 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.2 4.1=100 HG2 LYS 61 - HA ILE 58 far 0 71 0 - 7.8-9.4 QB ALA 104 - HA ILE 58 far 0 98 0 - 9.2-10.1 QG2 THR 102 - HA ILE 58 far 0 78 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (0.56, 4.43, 58.05 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + HA ILE 58 OK 100 100 100 100 2.0-2.4 1586=100, 3.1/1562=64...(12) QG2 ILE 58 + HA ILE 58 OK 83 83 100 100 2.3-2.4 3.2=100 QD1 LEU 66 - HA ILE 58 far 0 87 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (8.97, 4.43, 58.05 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HA ILE 58 OK 100 100 100 100 2.2-2.2 6536=99, 1568/1562=53...(14) Violated in 0 structures by 0.00 A. Peak 1553 from cnoeabs.peaks (8.03, 1.70, 39.04 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + HB ILE 58 OK 100 100 100 100 2.5-2.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 1554 from cnoeabs.peaks (4.43, 1.70, 39.04 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 58 + HB ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 57 - HB ILE 58 far 0 76 0 - 4.7-4.7 Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (1.70, 1.70, 39.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 58 + HB ILE 58 OK 100 100 - 100 Peak 1556 from cnoeabs.peaks (0.58, 1.70, 39.04 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HB ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HB ILE 58 OK 78 83 100 95 3.2-3.2 3.2=82, 1586/3.0=32...(9) QD1 ILE 56 - HB ILE 58 far 0 85 0 - 7.5-7.8 QD1 LEU 66 - HB ILE 58 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1557 from cnoeabs.peaks (1.28, 1.70, 39.04 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.6 2.9=100 HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 83 0 - 6.6-8.4 HG3 LYS 61 - HB ILE 58 far 0 68 0 - 6.9-8.6 QG2 THR 102 - HB ILE 58 far 0 89 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (1.29, 1.70, 39.04 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.6 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 71 0 - 6.6-8.4 QG2 THR 102 - HB ILE 58 far 0 78 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (0.56, 1.70, 39.04 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + HB ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 58 + HB ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB ILE 58 far 0 87 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (8.97, 1.70, 39.04 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HB ILE 58 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 1561 from cnoeabs.peaks (8.03, 0.58, 16.80 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.8-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1562 from cnoeabs.peaks (4.43, 0.58, 16.80 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.4 3.2=97, 1586/3.1=47...(12) HA PRO 57 - QG2 ILE 58 far 0 76 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 1563 from cnoeabs.peaks (1.70, 0.58, 16.80 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 26 - QG2 ILE 58 far 0 96 0 - 8.1-8.7 HG LEU 97 - QG2 ILE 58 far 0 89 0 - 8.5-9.2 HB3 LEU 95 - QG2 ILE 58 far 0 100 0 - 8.6-9.0 HG LEU 66 - QG2 ILE 58 far 0 76 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (0.58, 0.58, 16.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 58 + QG2 ILE 58 OK 100 100 - 100 Peak 1565 from cnoeabs.peaks (1.28, 0.58, 16.80 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.6 3.2=100 HG2 LYS 61 - QG2 ILE 58 far 0 83 0 - 4.4-5.6 HG3 LYS 61 - QG2 ILE 58 far 0 68 0 - 4.5-5.7 QG2 THR 102 - QG2 ILE 58 far 0 89 0 - 7.7-10.4 QB ALA 104 - QG2 ILE 58 far 0 100 0 - 8.3-8.9 HB3 LEU 97 - QG2 ILE 58 far 0 63 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (1.29, 0.58, 16.80 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.6 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 LYS 61 - QG2 ILE 58 far 0 71 0 - 4.4-5.6 QG2 THR 102 - QG2 ILE 58 far 0 78 0 - 7.7-10.4 QB ALA 104 - QG2 ILE 58 far 0 98 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (0.56, 0.58, 16.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 ILE 58 + QG2 ILE 58 OK 83 83 - 100 Reference assignment not found: QD1 ILE 58 - QG2 ILE 58 Peak 1568 from cnoeabs.peaks (8.97, 0.58, 16.80 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.98: * H MET 59 + QG2 ILE 58 OK 98 100 100 98 3.1-3.3 1552/1562=47, 4.3=47...(13) Violated in 0 structures by 0.00 A. Peak 1569 from cnoeabs.peaks (8.03, 1.28, 26.45 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.0-2.2 4.5=100 H ILE 58 + HG13 ILE 58 OK 99 99 100 100 3.3-3.7 4.5=100 Violated in 0 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (4.43, 1.28, 26.45 ppm; 5.10 A): 3 out of 5 assignments used, quality = 1.00: * HA ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.8-3.2 4.1=100 HA ILE 58 + HG13 ILE 58 OK 99 99 100 100 3.7-3.8 4.1=100 HA PRO 57 + HG12 ILE 58 OK 59 76 100 78 4.1-4.2 10594/2.1=36...(6) HA PRO 57 - HG13 ILE 58 far 11 73 15 - 5.4-5.9 HA ASN 84 - HG LEU 87 far 0 54 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (1.70, 1.28, 26.45 ppm; 3.86 A): 3 out of 11 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.4-2.6 2.9=100 HB ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.3-2.5 2.9=100 HB2 LYS 85 + HG LEU 87 OK 54 54 100 100 1.8-4.4 6996/7003=38...(33) HG3 ARG 89 - HG LEU 87 far 0 33 0 - 5.0-9.8 HB3 GLU 81 - HG LEU 87 far 0 30 0 - 5.0-6.3 HD2 LYS 86 - HG LEU 87 far 0 54 0 - 6.1-9.0 HG LEU 26 - HG12 ILE 58 far 0 96 0 - 8.0-9.2 HG LEU 26 - HG13 ILE 58 far 0 93 0 - 9.1-9.9 HG LEU 66 - HG12 ILE 58 far 0 76 0 - 9.1-10.8 HD2 LYS 93 - HG LEU 87 far 0 35 0 - 9.1-12.6 HB3 ARG 109 - HG LEU 87 far 0 37 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1572 from cnoeabs.peaks (0.58, 1.28, 26.45 ppm; 3.76 A): 4 out of 10 assignments used, quality = 1.00: * QG2 ILE 58 + HG12 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.3-2.6 3.2=100 QD1 ILE 58 + HG12 ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 80 80 100 100 2.1-2.1 2.1=100 QD1 ILE 56 - HG12 ILE 58 far 0 85 0 - 5.4-6.3 QD1 ILE 56 - HG13 ILE 58 far 0 82 0 - 6.3-7.3 QD1 LEU 66 - HG12 ILE 58 far 0 100 0 - 8.4-9.2 QG1 VAL 71 - HG LEU 87 far 0 54 0 - 9.2-11.6 QD1 LEU 132 - HG LEU 87 far 0 51 0 - 9.6-11.0 QD1 LEU 66 - HG13 ILE 58 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1573 from cnoeabs.peaks (1.28, 1.28, 26.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 98 98 - 100 HG LEU 87 + HG LEU 87 OK 44 44 - 100 Peak 1574 from cnoeabs.peaks (1.29, 1.28, 26.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 99 99 - 100 HG LEU 87 + HG LEU 87 OK 49 49 - 100 Reference assignment not found: HG13 ILE 58 - HG12 ILE 58 Peak 1575 from cnoeabs.peaks (0.56, 1.28, 26.45 ppm; 3.67 A): 4 out of 8 assignments used, quality = 1.00: * QD1 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG12 ILE 58 OK 83 83 100 100 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 80 80 100 100 2.3-2.6 3.2=100 QD1 LEU 66 - HG12 ILE 58 far 0 87 0 - 8.4-9.2 QG1 VAL 71 - HG LEU 87 far 0 33 0 - 9.2-11.6 QD1 LEU 132 - HG LEU 87 far 0 26 0 - 9.6-11.0 QD1 LEU 66 - HG13 ILE 58 far 0 84 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1577 from cnoeabs.peaks (8.03, 1.29, 26.45 ppm; 5.87 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 58 + HG13 ILE 58 OK 100 100 100 100 3.3-3.7 4.5=100 H ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.0-2.2 4.5=100 H GLN 133 - HG LEU 79 far 0 61 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 1578 from cnoeabs.peaks (4.43, 1.29, 26.45 ppm; 5.32 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG13 ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HA ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.8-3.2 4.1=100 HA PRO 57 + HG13 ILE 58 OK 62 76 100 81 5.4-5.9 10594/2.1=38...(6) HA PRO 57 + HG12 ILE 58 OK 59 73 100 81 4.1-4.2 10594/2.1=38...(6) HA ASN 84 - HG LEU 87 far 0 69 0 - 7.0-10.1 HA ASN 84 - HG LEU 79 far 0 65 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (1.70, 1.29, 26.45 ppm; 3.94 A): 3 out of 14 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HB ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.4-2.6 2.9=100 HB2 LYS 85 + HG LEU 87 OK 69 69 100 100 1.8-4.4 6996/7003=44...(35) HG3 ARG 89 - HG LEU 87 far 0 43 0 - 5.0-9.8 HB3 GLU 81 - HG LEU 87 far 0 40 0 - 5.0-6.3 HB3 ARG 109 - HG LEU 79 far 0 45 0 - 5.8-7.1 HD2 LYS 86 - HG LEU 87 far 0 69 0 - 6.1-9.0 HB3 GLU 81 - HG LEU 79 far 0 37 0 - 7.4-7.9 HG LEU 26 - HG12 ILE 58 far 0 93 0 - 8.0-9.2 HG LEU 26 - HG13 ILE 58 far 0 96 0 - 9.1-9.9 HG LEU 66 - HG12 ILE 58 far 0 73 0 - 9.1-10.8 HD2 LYS 93 - HG LEU 87 far 0 45 0 - 9.1-12.6 HD2 LYS 86 - HG LEU 79 far 0 65 0 - 9.8-11.9 HB3 ARG 109 - HG LEU 87 far 0 49 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1580 from cnoeabs.peaks (0.58, 1.29, 26.45 ppm; 3.82 A): 5 out of 12 assignments used, quality = 1.00: * QG2 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.3-2.6 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 99 99 100 100 3.2-3.2 3.2=100 QD1 ILE 58 + HG13 ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 80 80 100 100 2.1-2.1 2.1=100 QD1 LEU 132 + HG LEU 79 OK 61 61 100 100 1.8-2.1 2.1/10979=60, ~8738=47...(25) QD1 ILE 56 - HG12 ILE 58 far 0 82 0 - 5.4-6.3 QD1 ILE 56 - HG13 ILE 58 far 0 85 0 - 6.3-7.3 QD1 LEU 66 - HG12 ILE 58 far 0 99 0 - 8.4-9.2 QG1 VAL 71 - HG LEU 87 far 0 68 0 - 9.2-11.6 QD1 LEU 66 - HG LEU 79 far 0 65 0 - 9.4-10.0 QD1 LEU 132 - HG LEU 87 far 0 65 0 - 9.6-11.0 QD1 LEU 66 - HG13 ILE 58 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1581 from cnoeabs.peaks (1.28, 1.29, 26.45 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 99 99 - 100 HG LEU 87 + HG LEU 87 OK 57 57 - 100 HG LEU 79 + HG LEU 79 OK 42 42 - 100 Reference assignment not found: HG12 ILE 58 - HG13 ILE 58 Peak 1582 from cnoeabs.peaks (1.29, 1.29, 26.45 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 98 98 - 100 HG LEU 87 + HG LEU 87 OK 63 63 - 100 HG LEU 79 + HG LEU 79 OK 50 50 - 100 Peak 1583 from cnoeabs.peaks (0.56, 1.29, 26.45 ppm; 3.83 A): 5 out of 10 assignments used, quality = 1.00: * QD1 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG13 ILE 58 OK 83 83 100 100 2.3-2.6 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 80 80 100 100 3.2-3.2 3.2=100 QD1 LEU 132 + HG LEU 79 OK 32 32 100 99 1.8-2.1 2.1/10979=60, ~8738=47...(22) QD1 LEU 66 - HG12 ILE 58 far 0 84 0 - 8.4-9.2 QG1 VAL 71 - HG LEU 87 far 0 43 0 - 9.2-11.6 QD1 LEU 66 - HG LEU 79 far 0 50 0 - 9.4-10.0 QD1 LEU 132 - HG LEU 87 far 0 34 0 - 9.6-11.0 QD1 LEU 66 - HG13 ILE 58 far 0 87 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1585 from cnoeabs.peaks (8.03, 0.56, 11.03 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.9-3.6 3.0/1586=90, 4.9=89...(8) Violated in 0 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (4.43, 0.56, 11.03 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: * HA ILE 58 + QD1 ILE 58 OK 99 100 100 99 2.0-2.4 1562/3.1=52, 4.1=50...(12) HA PRO 57 - QD1 ILE 58 far 0 76 0 - 4.5-5.3 Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (1.70, 0.56, 11.03 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + QD1 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HG LEU 26 - QD1 ILE 58 far 0 96 0 - 5.6-6.3 HG LEU 66 - QD1 ILE 58 far 0 76 0 - 6.9-8.4 HB3 LEU 95 - QD1 ILE 58 far 0 100 0 - 8.5-9.2 HG LEU 97 - QD1 ILE 58 far 0 89 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1588 from cnoeabs.peaks (0.58, 0.56, 11.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QD1 ILE 58 + QD1 ILE 58 OK 83 83 - 100 Reference assignment not found: QG2 ILE 58 - QD1 ILE 58 Peak 1589 from cnoeabs.peaks (1.28, 0.56, 11.03 ppm; 3.16 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 61 - QD1 ILE 58 far 0 68 0 - 6.9-8.3 HG2 LYS 61 - QD1 ILE 58 far 0 83 0 - 7.2-7.8 HG3 LYS 24 - QD1 ILE 58 far 0 85 0 - 8.8-10.0 QB ALA 104 - QD1 ILE 58 far 0 100 0 - 9.5-10.1 QG2 THR 102 - QD1 ILE 58 far 0 89 0 - 9.7-12.2 HB3 LEU 97 - QD1 ILE 58 far 0 63 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (1.29, 0.56, 11.03 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 61 - QD1 ILE 58 far 0 71 0 - 7.2-7.8 HG3 LYS 24 - QD1 ILE 58 far 0 93 0 - 8.8-10.0 QB ALA 104 - QD1 ILE 58 far 0 98 0 - 9.5-10.1 QG2 THR 102 - QD1 ILE 58 far 0 78 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (0.56, 0.56, 11.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 58 + QD1 ILE 58 OK 100 100 - 100 Peak 1592 from cnoeabs.peaks (8.97, 0.56, 11.03 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + QD1 ILE 58 OK 100 100 100 100 3.8-4.1 1568/3.1=72...(18) Violated in 0 structures by 0.00 A. Peak 1593 from cnoeabs.peaks (8.97, 4.56, 54.90 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HA MET 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1594 from cnoeabs.peaks (4.56, 4.56, 54.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 HA GLU 28 + HA GLU 28 OK 46 46 - 100 Peak 1595 from cnoeabs.peaks (1.92, 4.56, 54.90 ppm; 3.82 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HB ILE 101 - HA MET 59 far 0 87 0 - 5.8-6.9 HB2 LYS 24 - HA GLU 28 far 0 39 0 - 6.6-8.3 HB2 GLN 62 - HA MET 59 far 0 99 0 - 7.1-7.3 HB3 GLN 111 - HA MET 59 far 0 81 0 - 7.8-9.5 HG2 PRO 12 - HA MET 59 far 0 99 0 - 9.4-14.4 QE MET 68 - HA GLU 28 far 0 47 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1596 from cnoeabs.peaks (1.78, 4.56, 54.90 ppm; 4.43 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ARG 35 - HA GLU 28 poor 10 49 20 - 4.4-7.0 HB3 LYS 24 - HA GLU 28 far 0 37 0 - 7.4-8.3 HG2 PRO 57 - HA MET 59 far 0 99 0 - 7.5-8.0 HG LEU 39 - HA GLU 28 far 0 52 0 - 8.1-9.2 HB2 PRO 12 - HA MET 59 far 0 87 0 - 9.3-15.3 HG LEU 95 - HA MET 59 far 0 85 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1597 from cnoeabs.peaks (2.38, 4.56, 54.90 ppm; 5.81 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.9 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-4.1 3.7=100 HG3 GLN 25 - HA GLU 28 far 0 40 0 - 6.5-8.3 HG2 GLN 25 - HA GLU 28 far 0 52 0 - 6.6-8.6 HG2 GLN 25 - HA MET 59 far 0 100 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (2.39, 4.56, 54.90 ppm; 5.85 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-4.1 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.9 3.7=100 HG3 GLN 25 - HA GLU 28 far 0 45 0 - 6.5-8.3 HG2 GLN 25 - HA GLU 28 far 0 53 0 - 6.6-8.6 HG2 GLN 25 - HA MET 59 far 0 100 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (1.99, 4.56, 54.90 ppm; 4.65 A increased from 4.14 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HA MET 59 OK 100 100 100 100 3.9-4.6 4.6=100 QE MET 11 - HA MET 59 far 0 95 0 - 7.7-10.9 HB2 GLN 111 - HA MET 59 far 0 99 0 - 7.7-9.2 HB VAL 63 - HA MET 59 far 0 100 0 - 7.9-8.2 HB2 LYS 34 - HA GLU 28 far 0 29 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1600 from cnoeabs.peaks (9.31, 4.56, 54.90 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + HA MET 59 OK 100 100 100 100 2.1-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (4.56, 1.92, 35.50 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 97 - HB2 MET 59 far 0 99 0 - 5.7-7.0 HA PRO 98 - HB2 MET 59 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1603 from cnoeabs.peaks (1.92, 1.92, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 Peak 1604 from cnoeabs.peaks (1.78, 1.92, 35.50 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 57 - HB2 MET 59 far 0 99 0 - 5.8-7.0 HG LEU 95 - HB2 MET 59 far 0 85 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 1605 from cnoeabs.peaks (2.38, 1.92, 35.50 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 7.8-12.3 HG3 GLN 25 - HB2 MET 59 far 0 87 0 - 8.8-11.9 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1606 from cnoeabs.peaks (2.39, 1.92, 35.50 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 7.8-12.3 HG3 GLN 25 - HB2 MET 59 far 0 93 0 - 8.8-11.9 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (1.99, 1.92, 35.50 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 59 + HB2 MET 59 OK 100 100 100 100 1.9-3.8 4.2=92, 1636/1.8=61...(15) HB2 GLN 111 - HB2 MET 59 far 0 99 0 - 5.7-7.6 HB VAL 63 - HB2 MET 59 far 0 100 0 - 6.9-8.8 QE MET 11 - HB2 MET 59 far 0 95 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 1610 from cnoeabs.peaks (4.56, 1.78, 35.50 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 97 + HB3 MET 59 OK 52 99 70 75 4.3-5.8 3217/8300=30...(8) HA PRO 98 - HB3 MET 59 far 0 95 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (1.92, 1.78, 35.50 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 101 - HB3 MET 59 far 0 87 0 - 4.5-7.2 HB2 GLN 62 - HB3 MET 59 far 0 99 0 - 6.5-7.2 HB3 GLN 111 - HB3 MET 59 far 0 81 0 - 6.9-9.2 HG2 PRO 12 - HB3 MET 59 far 0 99 0 - 9.6-16.3 HB3 LEU 69 - HB3 MET 59 far 0 93 0 - 9.7-11.7 HG3 PRO 12 - HB3 MET 59 far 0 100 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 1612 from cnoeabs.peaks (1.78, 1.78, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (2.38, 1.78, 35.50 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 7.2-11.6 HG3 GLN 25 - HB3 MET 59 far 0 87 0 - 7.9-11.3 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (2.39, 1.78, 35.50 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 7.2-11.6 HG3 GLN 25 - HB3 MET 59 far 0 93 0 - 7.9-11.3 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (1.99, 1.78, 35.50 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 2.0-3.7 4.2=100 HB2 GLN 111 - HB3 MET 59 far 0 99 0 - 6.7-8.6 HB VAL 63 - HB3 MET 59 far 0 100 0 - 7.2-8.9 QE MET 11 - HB3 MET 59 far 0 95 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (4.56, 2.38, 32.38 ppm; 4.75 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.1-3.9 3.7=100 HA MET 59 + HG3 MET 59 OK 99 99 100 100 2.0-4.1 3.7=100 HA LEU 97 + HG3 MET 59 OK 55 97 60 94 4.4-7.5 3217/9127=36...(14) HA LEU 97 + HG2 MET 59 OK 37 99 40 93 4.1-7.6 3217/9127=36...(14) HA PRO 98 - HG2 MET 59 far 0 95 0 - 7.4-11.1 HA PRO 98 - HG3 MET 59 far 0 93 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1619 from cnoeabs.peaks (1.92, 2.38, 32.38 ppm; 4.49 A): 4 out of 15 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 MET 59 + HG3 MET 59 OK 99 99 100 100 2.8-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 46 85 55 99 3.7-6.7 3.2/9181=38, ~9186=32...(37) HB ILE 101 + HG2 MET 59 OK 30 87 35 99 4.1-7.7 1635/3.4=29, ~10132=29...(37) HB3 GLN 111 - HG2 MET 59 far 0 81 0 - 6.0-8.5 HB2 GLN 62 - HG3 MET 59 far 0 98 0 - 6.5-9.0 HB2 GLN 62 - HG2 MET 59 far 0 99 0 - 7.1-9.2 HB3 GLN 111 - HG3 MET 59 far 0 79 0 - 7.2-9.3 HG2 PRO 12 - HG2 MET 59 far 0 99 0 - 9.1-17.2 HB3 LEU 69 - HG3 MET 59 far 0 92 0 - 9.5-12.2 HB3 LEU 69 - HG2 MET 59 far 0 93 0 - 9.6-10.9 QE MET 68 - HG2 MET 59 far 0 96 0 - 9.9-12.0 QE MET 68 - HG3 MET 59 far 0 94 0 - 9.9-12.5 HG2 PRO 12 - HG3 MET 59 far 0 98 0 - 9.9-16.4 HG3 PRO 12 - HG2 MET 59 far 0 100 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 1620 from cnoeabs.peaks (1.78, 2.38, 32.38 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 59 + HG3 MET 59 OK 99 99 100 100 2.2-2.9 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 99 0 - 5.5-8.5 HG LEU 95 - HG2 MET 59 far 0 85 0 - 6.4-9.1 HG2 PRO 57 - HG3 MET 59 far 0 98 0 - 6.4-9.1 HG LEU 95 - HG3 MET 59 far 0 83 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 1621 from cnoeabs.peaks (2.38, 2.38, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 99 99 - 100 Peak 1622 from cnoeabs.peaks (2.39, 2.38, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 99 99 - 100 Reference assignment not found: HG3 MET 59 - HG2 MET 59 Peak 1623 from cnoeabs.peaks (1.99, 2.38, 32.38 ppm; 4.45 A): 2 out of 8 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 QE MET 59 + HG3 MET 59 OK 99 99 100 100 2.1-3.3 3.4=100 HB2 GLN 111 - HG2 MET 59 far 0 99 0 - 5.2-7.8 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.1-9.7 HB2 GLN 111 - HG3 MET 59 far 0 97 0 - 6.4-8.7 HB VAL 63 - HG3 MET 59 far 0 99 0 - 7.0-9.7 QE MET 11 - HG2 MET 59 far 0 95 0 - 8.5-13.5 QE MET 11 - HG3 MET 59 far 0 93 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (4.56, 2.39, 32.38 ppm; 4.70 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-4.1 3.7=100 HA MET 59 + HG2 MET 59 OK 99 99 100 100 2.1-3.9 3.7=100 HA LEU 97 + HG3 MET 59 OK 55 99 60 93 4.4-7.5 4.1/8378=33, 3.7/9128=32...(14) HA LEU 97 + HG2 MET 59 OK 36 97 40 92 4.1-7.6 4.1/8378=34, 3.7/9128=32...(14) HA PRO 98 - HG2 MET 59 far 0 93 0 - 7.4-11.1 HA PRO 98 - HG3 MET 59 far 0 95 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1627 from cnoeabs.peaks (1.92, 2.39, 32.38 ppm; 4.43 A): 4 out of 15 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 59 + HG2 MET 59 OK 99 99 100 100 2.2-2.8 3.0=100 HB ILE 101 + HG3 MET 59 OK 47 87 55 99 3.7-6.7 3.2/9181=36, ~9186=31...(37) HB ILE 101 + HG2 MET 59 OK 30 85 35 99 4.1-7.7 1635/3.4=29, ~10132=28...(37) HB3 GLN 111 - HG2 MET 59 far 0 79 0 - 6.0-8.5 HB2 GLN 62 - HG3 MET 59 far 0 99 0 - 6.5-9.0 HB2 GLN 62 - HG2 MET 59 far 0 98 0 - 7.1-9.2 HB3 GLN 111 - HG3 MET 59 far 0 81 0 - 7.2-9.3 HG2 PRO 12 - HG2 MET 59 far 0 98 0 - 9.1-17.2 HB3 LEU 69 - HG3 MET 59 far 0 93 0 - 9.5-12.2 HB3 LEU 69 - HG2 MET 59 far 0 92 0 - 9.6-10.9 QE MET 68 - HG2 MET 59 far 0 94 0 - 9.9-12.0 QE MET 68 - HG3 MET 59 far 0 96 0 - 9.9-12.5 HG2 PRO 12 - HG3 MET 59 far 0 99 0 - 9.9-16.4 HG3 PRO 12 - HG2 MET 59 far 0 99 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (1.78, 2.39, 32.38 ppm; 4.62 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 MET 59 + HG2 MET 59 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 98 0 - 5.5-8.5 HG LEU 95 - HG2 MET 59 far 0 83 0 - 6.4-9.1 HG2 PRO 57 - HG3 MET 59 far 0 99 0 - 6.4-9.1 HG LEU 95 - HG3 MET 59 far 0 85 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (2.38, 2.39, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 Reference assignment not found: HG2 MET 59 - HG3 MET 59 Peak 1630 from cnoeabs.peaks (2.39, 2.39, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 Peak 1631 from cnoeabs.peaks (1.99, 2.39, 32.38 ppm; 4.39 A): 2 out of 8 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.3 3.4=100 QE MET 59 + HG2 MET 59 OK 99 99 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG2 MET 59 far 0 97 0 - 5.2-7.8 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.1-9.7 HB2 GLN 111 - HG3 MET 59 far 0 99 0 - 6.4-8.7 HB VAL 63 - HG3 MET 59 far 0 100 0 - 7.0-9.7 QE MET 11 - HG2 MET 59 far 0 93 0 - 8.5-13.5 QE MET 11 - HG3 MET 59 far 0 95 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (4.56, 1.99, 17.69 ppm; 6.10 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 3.9-4.6 4.6=100 HA LEU 97 + QE MET 59 OK 98 99 100 100 4.9-6.2 9033/10097=75...(13) HA PRO 98 - QE MET 59 far 0 95 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (1.92, 1.99, 17.69 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 100 100 100 100 1.9-3.8 1607=100, 1.8/1636=61...(15) HB ILE 101 + QE MET 59 OK 82 87 95 99 3.3-5.2 9199/9200=70...(24) HB3 GLN 111 - QE MET 59 far 0 81 0 - 4.9-6.3 HB3 LEU 69 - QE MET 59 far 0 93 0 - 6.1-8.2 HB3 ARG 89 - QE MET 59 far 0 85 0 - 7.3-8.9 QE MET 68 - QE MET 59 far 0 96 0 - 7.4-8.9 HB2 ARG 89 - QE MET 59 far 0 93 0 - 7.6-9.3 HB2 GLN 62 - QE MET 59 far 0 99 0 - 7.7-9.2 HB3 LYS 93 - QE MET 59 far 0 63 0 - 8.0-9.3 HG13 ILE 83 - QE MET 59 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1636 from cnoeabs.peaks (1.78, 1.99, 17.69 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.7 4.2=100 HG LEU 95 - QE MET 59 far 4 85 5 - 4.7-6.2 HG2 PRO 57 - QE MET 59 far 0 99 0 - 5.2-6.8 HG LEU 72 - QE MET 59 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (2.38, 1.99, 17.69 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.3 3.4=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.3-6.5 HG2 GLN 25 - QE MET 59 far 0 100 0 - 8.3-10.7 HG3 GLN 25 - QE MET 59 far 0 87 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 1638 from cnoeabs.peaks (2.39, 1.99, 17.69 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.3 3.4=100 HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.3-6.5 HG2 GLN 25 - QE MET 59 far 0 100 0 - 8.3-10.7 HG3 GLN 25 - QE MET 59 far 0 93 0 - 8.7-11.0 QE MET 46 - QE MET 59 far 0 57 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (1.99, 1.99, 17.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 Peak 1641 from cnoeabs.peaks (9.31, 3.96, 53.08 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + HA ALA 60 OK 100 100 100 100 2.3-2.3 2.8=100 Violated in 0 structures by 0.00 A. Peak 1642 from cnoeabs.peaks (3.96, 3.96, 53.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + HA ALA 60 OK 100 100 - 100 Peak 1643 from cnoeabs.peaks (1.34, 3.96, 53.08 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + HA ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1644 from cnoeabs.peaks (8.42, 3.96, 53.08 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HA ALA 60 OK 100 100 100 100 2.8-3.0 3.6=98, 8295/8318=25...(15) H SER 103 - HA ALA 60 far 0 68 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 1645 from cnoeabs.peaks (9.31, 1.34, 16.46 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + QB ALA 60 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1646 from cnoeabs.peaks (3.96, 1.34, 16.46 ppm; 2.86 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 60 + QB ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 103 - QB ALA 60 far 0 99 0 - 8.4-11.1 HA LEU 29 - QB ALA 60 far 0 92 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1647 from cnoeabs.peaks (1.34, 1.34, 16.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + QB ALA 60 OK 100 100 - 100 Peak 1648 from cnoeabs.peaks (8.42, 1.34, 16.46 ppm; 3.85 A increased from 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + QB ALA 60 OK 100 100 100 100 3.6-3.7 3.7=100 H SER 103 - QB ALA 60 far 0 68 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 1649 from cnoeabs.peaks (8.42, 3.62, 57.62 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1650 from cnoeabs.peaks (3.62, 3.62, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + HA LYS 61 OK 100 100 - 100 Peak 1651 from cnoeabs.peaks (1.96, 3.62, 57.62 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 MET 11 - HA LYS 61 far 0 100 0 - 7.5-11.0 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 9.5-10.8 HB ILE 56 - HA LYS 61 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1652 from cnoeabs.peaks (2.07, 3.62, 57.62 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 100 0 - 6.2-6.3 HG3 PRO 98 - HA LYS 61 far 0 90 0 - 7.8-8.6 HG2 PRO 98 - HA LYS 61 far 0 63 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (1.26, 3.62, 57.62 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.6-3.6 3.8=90, 1.8/1683=36...(27) HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.4-3.9 3.8=90, 1.8/1683=37...(27) HG13 ILE 58 - HA LYS 61 far 0 71 0 - 5.2-6.0 HG12 ILE 58 - HA LYS 61 far 0 83 0 - 6.3-6.9 QG2 THR 102 - HA LYS 61 far 0 100 0 - 8.4-11.6 QB ALA 104 - HA LYS 61 far 0 90 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (1.26, 3.62, 57.62 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.4-3.9 3.8=100 HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.6-3.6 3.8=100 HG12 ILE 58 - HA LYS 61 far 0 68 0 - 6.3-6.9 HG12 ILE 101 - HA LYS 61 far 0 63 0 - 7.1-8.0 QG2 THR 102 - HA LYS 61 far 0 98 0 - 8.4-11.6 QB ALA 104 - HA LYS 61 far 0 78 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1655 from cnoeabs.peaks (1.59, 3.62, 57.62 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-5.0 5.2=93, 1717/3.0=47...(36) * HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 3.0-5.0 5.2=93, 1707/3.0=45...(36) HB2 LEU 97 - HA LYS 61 far 0 96 0 - 9.1-9.9 HB3 LEU 64 - HA LYS 61 far 0 76 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (1.59, 3.62, 57.62 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-5.0 5.2=93, 1717/3.0=47...(36) HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 3.0-5.0 5.2=93, 1707/3.0=45...(36) HB2 LEU 97 - HA LYS 61 far 0 96 0 - 9.1-9.9 HB3 LEU 64 - HA LYS 61 far 0 76 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (7.73, 3.62, 57.62 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 62 + HA LYS 61 OK 100 100 100 100 3.1-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (8.42, 1.96, 30.27 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HB2 LYS 61 OK 100 100 100 100 4.0-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1661 from cnoeabs.peaks (3.62, 1.96, 30.27 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 PRO 12 - HB2 LYS 61 far 0 63 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (1.96, 1.96, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 61 + HB2 LYS 61 OK 100 100 - 100 Peak 1663 from cnoeabs.peaks (2.07, 1.96, 30.27 ppm; 2.72 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB2 LYS 61 far 0 100 0 - 6.1-6.6 HG3 PRO 98 - HB2 LYS 61 far 0 90 0 - 7.9-8.4 HG2 PRO 98 - HB2 LYS 61 far 0 63 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1664 from cnoeabs.peaks (1.26, 1.96, 30.27 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 71 0 - 6.9-7.9 HG12 ILE 58 - HB2 LYS 61 far 0 83 0 - 8.3-8.9 QG2 THR 102 - HB2 LYS 61 far 0 100 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1665 from cnoeabs.peaks (1.26, 1.96, 30.27 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG12 ILE 58 - HB2 LYS 61 far 0 68 0 - 8.3-8.9 HG12 ILE 101 - HB2 LYS 61 far 0 63 0 - 8.3-9.1 QG2 THR 102 - HB2 LYS 61 far 0 98 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (1.59, 1.96, 30.27 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=100 * HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.4-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (1.59, 1.96, 30.27 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=100 HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.4-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1668 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-5.0 4.8=100 HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.5 4.8=100 HB2 HIS 14 - HB2 LYS 61 lone 4 97 45 8 2.6-8.9 ~9854=5, ~9820=2 Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-5.0 4.8=100 * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.5 4.8=100 HB2 HIS 14 - HB2 LYS 61 lone 4 97 45 8 2.6-8.9 ~9854=5, ~9820=2 Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (8.42, 2.07, 30.27 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.5-3.8 3.8=100 H ASP 137 - HB2 GLU 131 far 0 45 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (3.62, 2.07, 30.27 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 12 - HB3 LYS 61 far 0 63 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (1.96, 2.07, 30.27 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 11 - HB3 LYS 61 far 0 100 0 - 6.7-10.7 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 1674 from cnoeabs.peaks (2.07, 2.07, 30.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 61 + HB3 LYS 61 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 66 66 - 100 Peak 1675 from cnoeabs.peaks (1.26, 2.07, 30.27 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 74 0 - 4.8-6.4 HG13 ILE 58 - HB3 LYS 61 far 0 71 0 - 7.7-8.7 HG12 ILE 58 - HB3 LYS 61 far 0 83 0 - 8.9-9.4 QG2 THR 102 - HB3 LYS 61 far 0 100 0 - 9.1-12.3 QB ALA 104 - HB3 LYS 61 far 0 90 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (1.26, 2.07, 30.27 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 74 0 - 4.8-6.4 HG12 ILE 101 - HB3 LYS 61 far 0 63 0 - 7.4-8.0 HG12 ILE 58 - HB3 LYS 61 far 0 68 0 - 8.9-9.4 QG2 THR 102 - HB3 LYS 61 far 0 98 0 - 9.1-12.3 QB ALA 104 - HB3 LYS 61 far 0 78 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (1.59, 2.07, 30.27 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.2 3.6=100 HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.6-4.0 3.6=100 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 8.5-10.9 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 8.7-9.4 HB2 LEU 79 - HB2 GLU 131 far 0 74 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (1.59, 2.07, 30.27 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.2 3.6=100 * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.6-4.0 3.6=100 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 8.5-10.9 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 8.7-9.4 HB2 LEU 79 - HB2 GLU 131 far 0 74 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 3 out of 5 assignments used, quality = 1.00: HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.9 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 4.1-6.2 7646/4.0=99, ~9539=96...(14) HB2 HIS 14 - HB3 LYS 61 poor 19 97 20 - 3.8-10.4 HE2 LYS 85 - HB2 GLU 131 far 0 64 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.9 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 4.1-6.2 7646/4.0=99, ~9539=96...(14) HB2 HIS 14 - HB3 LYS 61 poor 19 97 20 - 3.8-10.4 HE2 LYS 85 - HB2 GLU 131 far 0 64 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1681 from cnoeabs.peaks (7.73, 2.07, 30.27 ppm; 5.45 A): 3 out of 3 assignments used, quality = 1.00: * H GLN 62 + HB3 LYS 61 OK 100 100 100 100 3.7-3.9 4.6=100 H LEU 132 + HB2 GLU 131 OK 74 74 100 100 2.8-4.1 4.6=100 HD21 ASN 128 + HB2 GLU 131 OK 69 69 100 100 3.6-4.7 9514/2.9=73, ~9511=62...(25) Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (8.42, 1.26, 25.29 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.7-4.6 4.9=55, 6567/1.8=40...(30) H LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.7-4.4 4.9=55, 6567/1.8=38...(30) H SER 103 - HG2 LYS 61 far 0 68 0 - 9.6-12.8 H SER 103 - HG3 LYS 61 far 0 64 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 1683 from cnoeabs.peaks (3.62, 1.26, 25.29 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.6-3.6 3.8=93, 1653/1.8=37...(27) HA LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.9 3.8=93, 1653/1.8=38...(27) HD3 PRO 12 - HG2 LYS 61 far 0 63 0 - 6.4-11.0 HD3 PRO 12 - HG3 LYS 61 far 0 59 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 1684 from cnoeabs.peaks (1.96, 1.26, 25.29 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB3 MET 11 - HG2 LYS 61 far 0 100 0 - 5.1-10.9 HB3 MET 11 - HG3 LYS 61 far 0 97 0 - 5.7-11.0 HB3 PRO 98 - HG3 LYS 61 far 0 97 0 - 6.9-10.3 HB3 PRO 98 - HG2 LYS 61 far 0 99 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (2.07, 1.26, 25.29 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 0 86 0 - 5.5-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 90 0 - 5.7-8.1 HG2 PRO 98 - HG3 LYS 61 far 0 59 0 - 6.5-9.0 HG2 PRO 98 - HG2 LYS 61 far 0 63 0 - 6.7-9.2 HB3 GLN 62 - HG3 LYS 61 far 0 97 0 - 7.3-8.0 HB3 GLN 62 - HG2 LYS 61 far 0 100 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 1686 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 97 97 - 100 Peak 1687 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 61 + HG2 LYS 61 OK 99 99 - 100 HG3 LYS 61 + HG3 LYS 61 OK 98 98 - 100 Reference assignment not found: HG3 LYS 61 - HG2 LYS 61 Peak 1688 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.59 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 96 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.59 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 96 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.22 A): 4 out of 6 assignments used, quality = 1.00: HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.1-4.0 3.8=100 * HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.7 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.1-3.8 3.8=100 HB2 HIS 14 - HG2 LYS 61 far 5 97 5 - 4.3-11.0 HB2 HIS 14 - HG3 LYS 61 far 0 94 0 - 5.0-11.0 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.22 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.1-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.7 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.1-3.8 3.8=100 HB2 HIS 14 - HG2 LYS 61 far 5 97 5 - 4.3-11.0 HB2 HIS 14 - HG3 LYS 61 far 0 94 0 - 5.0-11.0 Violated in 0 structures by 0.00 A. Peak 1693 from cnoeabs.peaks (8.42, 1.26, 25.29 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.7-4.4 4.9=65, 6567/1.8=41...(30) H LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.7-4.6 4.9=65, 6567/1.8=43...(30) H SER 103 - HG2 LYS 61 far 0 64 0 - 9.6-12.8 H SER 103 - HG3 LYS 61 far 0 68 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (3.62, 1.26, 25.29 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG3 LYS 61 OK 99 100 100 99 2.4-3.9 3.8=99 HA LYS 61 + HG2 LYS 61 OK 98 98 100 99 2.6-3.6 3.8=99 HD3 PRO 12 - HG2 LYS 61 far 0 59 0 - 6.4-11.0 HD3 PRO 12 - HG3 LYS 61 far 0 63 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 1695 from cnoeabs.peaks (1.96, 1.26, 25.29 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 MET 11 - HG2 LYS 61 far 0 97 0 - 5.1-10.9 HB3 MET 11 - HG3 LYS 61 far 0 100 0 - 5.7-11.0 HB3 PRO 98 - HG3 LYS 61 far 0 99 0 - 6.9-10.3 HB3 PRO 98 - HG2 LYS 61 far 0 97 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (2.07, 1.26, 25.29 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 0 90 0 - 5.5-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 86 0 - 5.7-8.1 HG2 PRO 98 - HG3 LYS 61 far 0 63 0 - 6.5-9.0 HG2 PRO 98 - HG2 LYS 61 far 0 59 0 - 6.7-9.2 HB3 GLN 62 - HG3 LYS 61 far 0 100 0 - 7.3-8.0 HB3 GLN 62 - HG2 LYS 61 far 0 97 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 61 + HG3 LYS 61 OK 99 99 - 100 HG2 LYS 61 + HG2 LYS 61 OK 98 98 - 100 Reference assignment not found: HG2 LYS 61 - HG3 LYS 61 Peak 1698 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 97 97 - 100 Peak 1699 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.65 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 92 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1700 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.65 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 92 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1701 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.37 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.1-3.8 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.1-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.3-3.7 3.8=100 HB2 HIS 14 - HG2 LYS 61 far 9 94 10 - 4.3-11.0 HB2 HIS 14 - HG3 LYS 61 far 0 97 0 - 5.0-11.0 Violated in 0 structures by 0.00 A. Peak 1702 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.37 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 * HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.1-3.8 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.1-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.3-3.7 3.8=100 HB2 HIS 14 - HG2 LYS 61 far 9 94 10 - 4.3-11.0 HB2 HIS 14 - HG3 LYS 61 far 0 97 0 - 5.0-11.0 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 5.60 A increased from 4.97 A): 2 out of 4 assignments used, quality = 1.00: H LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.6-5.4 6.2=74, 6568/3.0=48...(28) * H LYS 61 + HD2 LYS 61 OK 100 100 100 100 4.1-5.5 6.2=74, 6568/3.0=48...(28) H SER 103 - HD3 LYS 61 far 0 68 0 - 9.7-15.1 H GLU 75 - HD3 LYS 85 far 0 51 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1705 from cnoeabs.peaks (3.62, 1.59, 28.90 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-5.0 5.2=91, 3.0/1717=47...(36) * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 3.0-5.0 5.2=91, 3.0/1707=45...(36) HD3 PRO 12 - HD2 LYS 61 far 0 63 0 - 6.4-11.6 HD3 PRO 12 - HD3 LYS 61 far 0 63 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=93, 1.8/1718=35...(44) * HB2 LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.4-4.2 3.6=93, 1.8/1707=35...(44) HB3 MET 11 - HD3 LYS 61 far 5 100 5 - 3.3-10.2 HB3 MET 11 - HD2 LYS 61 far 5 100 5 - 3.6-10.4 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.2-11.2 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.07, 1.59, 28.90 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.1-4.2 3.6=99 HB3 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.6-4.0 3.6=99 HG3 PRO 98 - HD3 LYS 61 far 0 90 0 - 5.8-8.9 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 6.3-9.0 HG2 PRO 98 - HD3 LYS 61 far 0 63 0 - 6.6-10.4 HB3 GLN 62 - HD2 LYS 61 far 0 100 0 - 7.5-9.5 HG2 PRO 98 - HD2 LYS 61 far 0 63 0 - 7.6-10.2 HB3 GLN 62 - HD3 LYS 61 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1708 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.38 A): 4 out of 11 assignments used, quality = 1.00: HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 7.0-10.9 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 7.4-11.9 HG13 ILE 58 - HD2 LYS 61 far 0 71 0 - 7.6-10.7 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 8.8-11.7 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.75 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LEU 87 - HD3 LYS 85 far 0 33 0 - 5.3-7.3 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.0-9.4 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 7.3-9.4 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 7.4-11.9 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 8.8-11.7 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1710 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 * HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Peak 1711 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Reference assignment not found: HD3 LYS 61 - HD2 LYS 61 Peak 1712 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 * HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 6.0-11.0 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 1713 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: * HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 6.0-11.0 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 5.60 A increased from 4.97 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.6-5.4 6.2=74, 6568/3.0=48...(28) H LYS 61 + HD2 LYS 61 OK 100 100 100 100 4.1-5.5 6.2=74, 6568/3.0=48...(28) H SER 103 - HD3 LYS 61 far 0 68 0 - 9.7-15.1 H GLU 75 - HD3 LYS 85 far 0 51 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1716 from cnoeabs.peaks (3.62, 1.59, 28.90 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-5.0 5.2=91, 3.0/1717=47...(36) HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 3.0-5.0 5.2=91, 3.0/1707=45...(36) HD3 PRO 12 - HD2 LYS 61 far 0 63 0 - 6.4-11.6 HD3 PRO 12 - HD3 LYS 61 far 0 63 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 1717 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=93, 1.8/1718=35...(44) HB2 LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.4-4.2 3.6=93, 1.8/1707=35...(44) HB3 MET 11 - HD3 LYS 61 far 5 100 5 - 3.3-10.2 HB3 MET 11 - HD2 LYS 61 far 5 100 5 - 3.6-10.4 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.2-11.2 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 1718 from cnoeabs.peaks (2.07, 1.59, 28.90 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.1-4.2 3.6=99 * HB3 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.6-4.0 3.6=99 HG3 PRO 98 - HD3 LYS 61 far 0 90 0 - 5.8-8.9 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 6.3-9.0 HG2 PRO 98 - HD3 LYS 61 far 0 63 0 - 6.6-10.4 HB3 GLN 62 - HD2 LYS 61 far 0 100 0 - 7.5-9.5 HG2 PRO 98 - HD2 LYS 61 far 0 63 0 - 7.6-10.2 HB3 GLN 62 - HD3 LYS 61 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1719 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.38 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 7.0-10.9 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 7.4-11.9 HG13 ILE 58 - HD2 LYS 61 far 0 71 0 - 7.6-10.7 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 8.8-11.7 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1720 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.75 A): 4 out of 12 assignments used, quality = 1.00: HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LEU 87 - HD3 LYS 85 far 0 33 0 - 5.3-7.3 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.0-9.4 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 7.3-9.4 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 7.4-11.9 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 8.8-11.7 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1721 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Reference assignment not found: HD2 LYS 61 - HD3 LYS 61 Peak 1722 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Peak 1723 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 6.0-11.0 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 1724 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 * HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 6.0-11.0 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 1728 from cnoeabs.peaks (1.96, 2.94, 41.80 ppm; 4.01 A): 2 out of 14 assignments used, quality = 1.00: HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.1-4.5 4.8=58, 1.8/1740=37...(38) * HB2 LYS 61 + HE2 LYS 61 OK 85 100 85 100 2.1-5.0 4.8=58, 1706/3.0=35...(38) HB3 MET 11 - HE2 LYS 61 far 5 100 5 - 4.1-10.1 HB3 MET 11 - HE3 LYS 61 far 0 100 0 - 4.9-10.1 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 5.1-10.8 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 5.9-11.1 HB2 ARG 89 - HE3 LYS 93 far 0 70 0 - 6.8-11.4 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 7.1-10.5 HB3 PRO 98 - HE3 LYS 93 far 0 98 0 - 8.3-11.7 HB3 PRO 52 - HE2 LYS 48 far 0 54 0 - 8.7-12.2 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 8.9-13.3 HB3 PRO 98 - HE2 LYS 93 far 0 75 0 - 9.5-11.7 HB2 ARG 89 - HE2 LYS 85 far 0 52 0 - 9.6-14.8 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 1729 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 16 assignments used, quality = 1.00: HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=87, 1.8/1739=49...(37) * HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.1-4.9 4.8=87, 1.8/1728=42...(37) HG3 PRO 98 - HE2 LYS 61 poor 18 90 20 - 4.4-9.5 HG3 PRO 98 - HE3 LYS 61 far 14 90 15 - 4.1-9.0 HG2 PRO 98 - HE3 LYS 61 far 0 63 0 - 5.2-10.4 HG2 PRO 98 - HE2 LYS 61 far 0 63 0 - 5.9-11.0 HD2 ARG 49 - HE3 LYS 48 far 0 86 0 - 6.1-10.3 HD2 ARG 49 - HE2 LYS 48 far 0 73 0 - 6.5-10.4 HB3 GLN 62 - HE2 LYS 61 far 0 100 0 - 6.9-10.3 HB3 GLN 62 - HE3 LYS 61 far 0 100 0 - 6.9-10.1 HB2 PRO 52 - HE2 LYS 48 far 0 56 0 - 7.2-10.6 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 8.1-13.4 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 8.4-14.4 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 8.4-10.9 HG2 PRO 98 - HE3 LYS 93 far 0 60 0 - 9.5-12.3 HB2 GLU 131 - HE2 LYS 85 far 0 72 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.65 A increased from 3.25 A): 4 out of 22 assignments used, quality = 1.00: * HG2 LYS 61 + HE2 LYS 61 OK 99 100 100 99 2.3-3.7 3.8=87, 3.0/1728=23...(24) HG2 LYS 61 + HE3 LYS 61 OK 99 100 100 99 2.1-4.0 3.8=87, 3.0/1739=27...(24) HG3 LYS 61 + HE2 LYS 61 OK 99 99 100 99 2.0-4.2 3.8=87, 3.0/1728=23...(24) HG3 LYS 61 + HE3 LYS 61 OK 99 99 100 99 2.1-3.8 3.8=87, 3.0/1739=27...(24) QG2 THR 99 - HE3 LYS 93 far 0 98 0 - 4.5-6.6 QG2 THR 99 - HE2 LYS 93 far 0 75 0 - 4.9-6.6 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 6.2-12.8 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 6.2-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 7.0-10.8 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 7.7-11.7 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 7.8-9.9 QB ALA 104 - HE3 LYS 61 far 0 90 0 - 8.5-12.3 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 8.6-12.4 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 8.6-10.2 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 99 0 - 9.2-13.9 QB ALA 104 - HE3 LYS 93 far 0 87 0 - 9.5-10.8 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 99 0 - 9.9-14.6 QB ALA 104 - HE2 LYS 93 far 0 64 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1731 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.79 A): 4 out of 25 assignments used, quality = 1.00: * HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=97, 3.0/1728=25...(24) HG3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.1-3.8 3.8=97, 3.0/1739=29...(24) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.3-3.7 3.8=97, 3.0/1728=25...(24) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.1-4.0 3.8=97, 3.0/1739=29...(24) QG2 THR 99 - HE3 LYS 93 far 0 99 0 - 4.5-6.6 HB3 LEU 87 - HE2 LYS 85 far 0 48 0 - 4.7-8.7 QG2 THR 99 - HE2 LYS 93 far 0 77 0 - 4.9-6.6 HB3 LEU 87 - HE3 LYS 85 far 0 59 0 - 5.2-8.4 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 5.4-10.2 HG12 ILE 101 - HE2 LYS 61 far 0 63 0 - 6.0-10.2 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 6.2-12.8 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 7.7-11.7 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 7.8-9.9 QB ALA 104 - HE3 LYS 61 far 0 78 0 - 8.5-12.3 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 8.6-12.4 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 8.6-10.2 QG2 THR 99 - HE3 LYS 61 far 0 100 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 100 0 - 9.2-13.9 QB ALA 104 - HE3 LYS 93 far 0 75 0 - 9.5-10.8 QG2 THR 99 - HE2 LYS 61 far 0 100 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 100 0 - 9.9-14.6 QB ALA 104 - HE2 LYS 93 far 0 53 0 - 9.9-10.7 HB3 LEU 87 - HE2 LYS 93 far 0 45 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1732 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 * HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 75 83 100 90 2.1-3.6 3.6=64, 1.8/1220=14...(31) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 35 70 55 90 2.2-4.2 3.6=64, ~1178=13...(31) HB2 LEU 87 - HE2 LYS 85 far 6 56 10 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.7-12.2 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 7.9-11.4 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.3-13.0 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-11.6 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.0-11.3 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1733 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 75 83 100 90 2.1-3.6 3.6=64, 1.8/1220=14...(31) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 35 70 55 90 2.2-4.2 3.6=64, ~1178=13...(31) HB2 LEU 87 - HE2 LYS 85 far 6 56 10 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.7-12.2 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 7.9-11.4 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.3-13.0 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-11.6 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.0-11.3 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1734 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Peak 1735 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Reference assignment not found: HE3 LYS 61 - HE2 LYS 61 Peak 1739 from cnoeabs.peaks (1.96, 2.94, 41.80 ppm; 4.01 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.1-4.5 4.8=58, 1.8/1740=37...(38) HB2 LYS 61 + HE2 LYS 61 OK 85 100 85 100 2.1-5.0 4.8=58, 1706/3.0=35...(38) HB3 MET 11 - HE2 LYS 61 far 5 100 5 - 4.1-10.1 HB3 MET 11 - HE3 LYS 61 far 0 100 0 - 4.9-10.1 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 5.1-10.8 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 5.9-11.1 HB2 ARG 89 - HE3 LYS 93 far 0 70 0 - 6.8-11.4 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 7.1-10.5 HB3 PRO 98 - HE3 LYS 93 far 0 98 0 - 8.3-11.7 HB3 PRO 52 - HE2 LYS 48 far 0 54 0 - 8.7-12.2 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 8.9-13.3 HB3 PRO 98 - HE2 LYS 93 far 0 75 0 - 9.5-11.7 HB2 ARG 89 - HE2 LYS 85 far 0 52 0 - 9.6-14.8 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 1740 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=87, 1.8/1739=49...(37) HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.1-4.9 4.8=87, 1.8/1728=42...(37) HG3 PRO 98 - HE2 LYS 61 poor 18 90 20 - 4.4-9.5 HG3 PRO 98 - HE3 LYS 61 far 14 90 15 - 4.1-9.0 HG2 PRO 98 - HE3 LYS 61 far 0 63 0 - 5.2-10.4 HG2 PRO 98 - HE2 LYS 61 far 0 63 0 - 5.9-11.0 HD2 ARG 49 - HE3 LYS 48 far 0 86 0 - 6.1-10.3 HD2 ARG 49 - HE2 LYS 48 far 0 73 0 - 6.5-10.4 HB3 GLN 62 - HE2 LYS 61 far 0 100 0 - 6.9-10.3 HB3 GLN 62 - HE3 LYS 61 far 0 100 0 - 6.9-10.1 HB2 PRO 52 - HE2 LYS 48 far 0 56 0 - 7.2-10.6 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 8.1-13.4 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 8.4-14.4 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 8.4-10.9 HG2 PRO 98 - HE3 LYS 93 far 0 60 0 - 9.5-12.3 HB2 GLU 131 - HE2 LYS 85 far 0 72 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1741 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.65 A increased from 3.25 A): 4 out of 22 assignments used, quality = 1.00: HG2 LYS 61 + HE2 LYS 61 OK 99 100 100 99 2.3-3.7 3.8=87, 3.0/1728=23...(24) * HG2 LYS 61 + HE3 LYS 61 OK 99 100 100 99 2.1-4.0 3.8=87, 3.0/1739=27...(24) HG3 LYS 61 + HE2 LYS 61 OK 99 99 100 99 2.0-4.2 3.8=87, 3.0/1728=23...(24) HG3 LYS 61 + HE3 LYS 61 OK 99 99 100 99 2.1-3.8 3.8=87, 3.0/1739=27...(24) QG2 THR 99 - HE3 LYS 93 far 0 98 0 - 4.5-6.6 QG2 THR 99 - HE2 LYS 93 far 0 75 0 - 4.9-6.6 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 6.2-12.8 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 6.2-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 7.0-10.8 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 7.7-11.7 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 7.8-9.9 QB ALA 104 - HE3 LYS 61 far 0 90 0 - 8.5-12.3 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 8.6-12.4 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 8.6-10.2 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 99 0 - 9.2-13.9 QB ALA 104 - HE3 LYS 93 far 0 87 0 - 9.5-10.8 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 99 0 - 9.9-14.6 QB ALA 104 - HE2 LYS 93 far 0 64 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1742 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.79 A): 4 out of 25 assignments used, quality = 1.00: HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=97, 3.0/1728=25...(24) * HG3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.1-3.8 3.8=97, 3.0/1739=29...(24) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.3-3.7 3.8=97, 3.0/1728=25...(24) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.1-4.0 3.8=97, 3.0/1739=29...(24) QG2 THR 99 - HE3 LYS 93 far 0 99 0 - 4.5-6.6 HB3 LEU 87 - HE2 LYS 85 far 0 48 0 - 4.7-8.7 QG2 THR 99 - HE2 LYS 93 far 0 77 0 - 4.9-6.6 HB3 LEU 87 - HE3 LYS 85 far 0 59 0 - 5.2-8.4 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 5.4-10.2 HG12 ILE 101 - HE2 LYS 61 far 0 63 0 - 6.0-10.2 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 6.2-12.8 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 7.7-11.7 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 7.8-9.9 QB ALA 104 - HE3 LYS 61 far 0 78 0 - 8.5-12.3 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 8.6-12.4 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 8.6-10.2 QG2 THR 99 - HE3 LYS 61 far 0 100 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 100 0 - 9.2-13.9 QB ALA 104 - HE3 LYS 93 far 0 75 0 - 9.5-10.8 QG2 THR 99 - HE2 LYS 61 far 0 100 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 100 0 - 9.9-14.6 QB ALA 104 - HE2 LYS 93 far 0 53 0 - 9.9-10.7 HB3 LEU 87 - HE2 LYS 93 far 0 45 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1743 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: * HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 75 83 100 90 2.1-3.6 3.6=64, 1.8/1220=14...(31) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 35 70 55 90 2.2-4.2 3.6=64, ~1178=13...(31) HB2 LEU 87 - HE2 LYS 85 far 6 56 10 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.7-12.2 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 7.9-11.4 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.3-13.0 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-11.6 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.0-11.3 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1744 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 * HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 75 83 100 90 2.1-3.6 3.6=64, 1.8/1220=14...(31) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 35 70 55 90 2.2-4.2 3.6=64, ~1178=13...(31) HB2 LEU 87 - HE2 LYS 85 far 6 56 10 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.7-12.2 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 7.9-11.4 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.3-13.0 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-11.6 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.0-11.3 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1745 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Reference assignment not found: HE2 LYS 61 - HE3 LYS 61 Peak 1746 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 * HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Peak 1748 from cnoeabs.peaks (7.73, 4.66, 53.28 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + HA GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 H GLN 62 - HA MET 11 far 0 76 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (4.66, 4.66, 53.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HA GLN 62 OK 100 100 - 100 HA MET 11 + HA MET 11 OK 75 75 - 100 Peak 1750 from cnoeabs.peaks (1.93, 4.66, 53.28 ppm; 3.49 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 PRO 12 - HA GLN 62 far 5 100 5 - 3.2-12.0 HG2 PRO 12 - HA MET 11 far 0 76 0 - 4.2-4.5 HG3 PRO 12 - HA GLN 62 far 0 100 0 - 4.3-13.6 HG3 PRO 12 - HA MET 11 far 0 75 0 - 4.3-4.6 HB2 MET 59 - HA GLN 62 far 0 99 0 - 6.7-8.1 HB2 GLN 62 - HA MET 11 far 0 76 0 - 7.1-14.0 HB ILE 56 - HA GLN 62 far 0 60 0 - 7.7-8.3 HB2 LYS 24 - HA MET 11 far 0 44 0 - 8.8-24.4 HB2 LYS 24 - HA GLN 62 far 0 68 0 - 9.7-13.1 HB3 PRO 98 - HA GLN 62 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1751 from cnoeabs.peaks (2.07, 4.66, 53.28 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LYS 61 - HA GLN 62 far 0 100 0 - 4.6-5.0 HB3 GLN 25 - HA GLN 62 far 0 65 0 - 5.7-7.3 HB3 GLN 25 - HA MET 11 far 0 42 0 - 7.3-20.1 HB3 LYS 61 - HA MET 11 far 0 74 0 - 7.6-10.3 HB3 GLN 62 - HA MET 11 far 0 76 0 - 7.6-15.6 HG3 PRO 98 - HA GLN 62 far 0 97 0 - 8.7-9.4 HG2 PRO 98 - HA GLN 62 far 0 76 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1752 from cnoeabs.peaks (2.29, 4.66, 53.28 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HG2 GLN 62 - HA MET 11 far 0 76 0 - 9.4-14.8 HG3 GLN 62 - HA MET 11 far 0 75 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (2.29, 4.66, 53.28 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HG2 GLN 62 - HA MET 11 far 0 75 0 - 9.4-14.8 HG3 GLN 62 - HA MET 11 far 0 76 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 1756 from cnoeabs.peaks (7.73, 1.93, 32.69 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 62 + HB2 GLN 62 OK 100 100 100 100 3.1-3.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1757 from cnoeabs.peaks (4.66, 1.93, 32.69 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.5-2.6 3.0=100 HA MET 11 - HB2 GLN 62 far 0 100 0 - 7.1-14.0 Violated in 0 structures by 0.00 A. Peak 1758 from cnoeabs.peaks (1.93, 1.93, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 62 + HB2 GLN 62 OK 100 100 - 100 Peak 1759 from cnoeabs.peaks (2.07, 1.93, 32.69 ppm; 2.70 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 61 - HB2 GLN 62 far 0 100 0 - 3.9-4.1 HB3 GLN 25 - HB2 GLN 62 far 0 65 0 - 6.4-8.7 HG3 PRO 98 - HB2 GLN 62 far 0 97 0 - 6.8-7.9 HG2 PRO 98 - HB2 GLN 62 far 0 76 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1760 from cnoeabs.peaks (2.29, 1.93, 32.69 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1761 from cnoeabs.peaks (2.29, 1.93, 32.69 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1764 from cnoeabs.peaks (7.73, 2.07, 32.69 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 62 + HB3 GLN 62 OK 100 100 100 100 3.9-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (4.66, 2.07, 32.69 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.3-2.4 3.0=100 HA MET 11 - HB3 GLN 62 far 0 100 0 - 7.6-15.6 Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (1.93, 2.07, 32.69 ppm; 2.72 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB3 GLN 62 far 0 100 0 - 3.5-14.8 HG2 PRO 12 - HB3 GLN 62 far 0 100 0 - 3.5-13.3 HB2 MET 59 - HB3 GLN 62 far 0 99 0 - 6.8-8.6 HB ILE 56 - HB3 GLN 62 far 0 60 0 - 8.8-9.4 HB3 PRO 98 - HB3 GLN 62 far 0 71 0 - 8.9-10.1 HB2 LYS 24 - HB3 GLN 62 far 0 68 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 1767 from cnoeabs.peaks (2.07, 2.07, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 62 + HB3 GLN 62 OK 100 100 - 100 Peak 1768 from cnoeabs.peaks (2.29, 2.07, 32.69 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1769 from cnoeabs.peaks (2.29, 2.07, 32.69 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1772 from cnoeabs.peaks (7.73, 2.29, 33.54 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: * H GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.5-2.7 4.9=100 H GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.3-3.6 4.9=100 H LEU 132 - HB3 MET 113 far 0 57 0 - 7.6-10.5 H SER 100 - HG2 GLN 62 far 0 100 0 - 8.5-10.1 H SER 100 - HG3 GLN 62 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (4.66, 2.29, 33.54 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HA GLN 111 - HB3 MET 113 far 0 43 0 - 5.3-7.8 HG1 THR 110 - HB3 MET 113 far 0 43 0 - 5.8-7.8 HA MET 11 - HG2 GLN 62 far 0 100 0 - 9.4-14.8 HA MET 11 - HG3 GLN 62 far 0 100 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 2 out of 21 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 - HG3 GLN 62 far 0 98 0 - 4.6-7.3 HB2 MET 59 - HG2 GLN 62 far 0 99 0 - 5.0-6.3 HG2 PRO 12 - HG2 GLN 62 far 0 100 0 - 5.2-13.5 HB3 LEU 132 - HB3 MET 113 far 0 57 0 - 5.5-8.2 HG2 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.6-14.6 HG3 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.8-16.0 HG3 PRO 12 - HG2 GLN 62 far 0 100 0 - 5.9-14.8 HB3 PRO 98 - HG2 GLN 62 far 0 71 0 - 6.5-7.7 HG13 ILE 83 - HB3 MET 113 far 0 50 0 - 6.6-9.3 HB3 PRO 98 - HG3 GLN 62 far 0 70 0 - 6.6-8.9 HB3 GLN 111 - HB3 MET 113 far 0 29 0 - 7.2-9.5 HB ILE 136 - HB3 MET 113 far 0 48 0 - 7.5-9.4 HB ILE 101 - HG2 GLN 62 far 0 71 0 - 8.1-8.9 HB ILE 56 - HG3 GLN 62 far 0 59 0 - 8.4-10.6 HB2 PRO 118 - HB3 MET 113 far 0 56 0 - 8.6-10.7 HB3 LEU 69 - HB3 MET 113 far 0 39 0 - 8.8-10.5 HB ILE 101 - HG3 GLN 62 far 0 70 0 - 8.9-9.7 HB ILE 56 - HG2 GLN 62 far 0 60 0 - 9.1-10.6 QE MET 68 - HG3 GLN 62 far 0 84 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1775 from cnoeabs.peaks (2.07, 2.29, 33.54 ppm; 3.61 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 100 0 - 4.6-5.5 HB3 LYS 61 - HG3 GLN 62 far 0 99 0 - 5.1-6.4 HG3 PRO 98 - HG2 GLN 62 far 0 97 0 - 5.4-6.4 HG3 PRO 98 - HG3 GLN 62 far 0 96 0 - 5.8-7.7 HB3 GLN 25 - HG3 GLN 62 far 0 64 0 - 5.9-9.0 HG2 PRO 98 - HG2 GLN 62 far 0 76 0 - 6.3-7.2 HG2 PRO 98 - HG3 GLN 62 far 0 75 0 - 6.8-8.4 HB3 GLN 25 - HG2 GLN 62 far 0 65 0 - 7.4-9.6 HG2 PRO 118 - HB3 MET 113 far 0 43 0 - 7.7-10.0 HB2 PRO 129 - HB3 MET 113 far 0 54 0 - 8.0-10.0 HD2 ARG 49 - HB3 MET 113 far 0 57 0 - 8.9-14.5 HB2 GLU 131 - HB3 MET 113 far 0 43 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 45 45 - 100 Peak 1777 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 41 41 - 100 Reference assignment not found: HG3 GLN 62 - HG2 GLN 62 Peak 1778 from cnoeabs.peaks (6.86, 2.29, 33.54 ppm; 5.30 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HE21 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.7-3.7 3.5=100 HE21 GLN 111 - HB3 MET 113 far 0 29 0 - 7.4-10.3 HZ PHE 23 - HG3 GLN 62 far 0 75 0 - 8.7-10.8 HZ PHE 23 - HG2 GLN 62 far 0 76 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1779 from cnoeabs.peaks (7.47, 2.29, 33.54 ppm; 4.12 A): 2 out of 6 assignments used, quality = 1.00: * HE22 GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.7 3.5=100 HE22 GLN 25 - HG3 GLN 62 far 0 67 0 - 5.1-8.1 HE22 GLN 25 - HG2 GLN 62 far 0 68 0 - 6.5-9.6 HE ARG 49 - HB3 MET 113 far 0 41 0 - 8.1-15.9 HD1 TRP 88 - HB3 MET 113 far 0 53 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1780 from cnoeabs.peaks (7.73, 2.29, 33.54 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.3-3.6 4.9=100 H GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.5-2.7 4.9=100 H SER 100 - HG2 GLN 62 far 0 100 0 - 8.5-10.1 H SER 100 - HG3 GLN 62 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 1781 from cnoeabs.peaks (4.66, 2.29, 33.54 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HA MET 11 - HG2 GLN 62 far 0 100 0 - 9.4-14.8 HA MET 11 - HG3 GLN 62 far 0 100 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 2 out of 15 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB2 MET 59 - HG3 GLN 62 far 0 99 0 - 4.6-7.3 HB2 MET 59 - HG2 GLN 62 far 0 98 0 - 5.0-6.3 HG2 PRO 12 - HG2 GLN 62 far 0 100 0 - 5.2-13.5 HG2 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.6-14.6 HG3 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.8-16.0 HG3 PRO 12 - HG2 GLN 62 far 0 100 0 - 5.9-14.8 HB3 PRO 98 - HG2 GLN 62 far 0 70 0 - 6.5-7.7 HB3 PRO 98 - HG3 GLN 62 far 0 71 0 - 6.6-8.9 HB ILE 101 - HG2 GLN 62 far 0 70 0 - 8.1-8.9 HB ILE 56 - HG3 GLN 62 far 0 60 0 - 8.4-10.6 HB ILE 101 - HG3 GLN 62 far 0 71 0 - 8.9-9.7 HB ILE 56 - HG2 GLN 62 far 0 59 0 - 9.1-10.6 QE MET 68 - HG3 GLN 62 far 0 85 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (2.07, 2.29, 33.54 ppm; 3.61 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 99 0 - 4.6-5.5 HB3 LYS 61 - HG3 GLN 62 far 0 100 0 - 5.1-6.4 HG3 PRO 98 - HG2 GLN 62 far 0 96 0 - 5.4-6.4 HG3 PRO 98 - HG3 GLN 62 far 0 97 0 - 5.8-7.7 HB3 GLN 25 - HG3 GLN 62 far 0 65 0 - 5.9-9.0 HG2 PRO 98 - HG2 GLN 62 far 0 75 0 - 6.3-7.2 HG2 PRO 98 - HG3 GLN 62 far 0 76 0 - 6.8-8.4 HB3 GLN 25 - HG2 GLN 62 far 0 64 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 1784 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 Reference assignment not found: HG2 GLN 62 - HG3 GLN 62 Peak 1785 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 Peak 1786 from cnoeabs.peaks (6.86, 2.29, 33.54 ppm; 5.30 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.7-3.7 3.5=100 HE21 GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HZ PHE 23 - HG3 GLN 62 far 0 76 0 - 8.7-10.8 HZ PHE 23 - HG2 GLN 62 far 0 75 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1787 from cnoeabs.peaks (7.47, 2.29, 33.54 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.7 3.5=100 HE22 GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 25 - HG3 GLN 62 far 0 68 0 - 5.1-8.1 HE22 GLN 25 - HG2 GLN 62 far 0 67 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (4.03, 4.03, 62.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 63 + HA VAL 63 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 68 68 - 100 HB2 SER 103 + HB2 SER 103 OK 57 57 - 100 Peak 1789 from cnoeabs.peaks (1.99, 4.03, 62.73 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-2.3 3.0=100 QE MET 59 - HB2 SER 103 far 0 66 0 - 5.2-7.3 QE MET 59 - HA VAL 63 far 0 100 0 - 6.4-7.8 QE MET 11 - HA VAL 63 far 0 96 0 - 6.6-11.7 QE MET 59 - HB3 SER 100 far 0 79 0 - 8.2-10.2 HB2 GLN 111 - HB2 SER 103 far 0 64 0 - 8.7-10.0 HB2 GLN 111 - HA VAL 63 far 0 99 0 - 8.9-9.5 QE MET 113 - HB2 SER 103 far 0 66 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (0.91, 4.03, 62.73 ppm; 3.43 A): 2 out of 16 assignments used, quality = 1.00: * QG1 VAL 63 + HA VAL 63 OK 100 100 100 100 3.0-3.1 3.2=100 QG2 VAL 63 + HA VAL 63 OK 83 83 100 100 2.6-2.8 3.2=100 QG2 ILE 101 - HB2 SER 103 poor 14 41 35 - 3.9-4.5 QD1 ILE 101 - HB3 SER 100 far 0 56 0 - 4.7-6.3 HB2 LEU 64 - HA VAL 63 far 0 96 0 - 4.9-5.3 QD1 LEU 97 - HA VAL 63 far 0 68 0 - 5.8-7.0 QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.2-6.5 QG2 ILE 101 - HB3 SER 100 far 0 50 0 - 6.6-7.1 QD1 ILE 101 - HB2 SER 103 far 0 46 0 - 6.7-7.5 QD1 ILE 101 - HA VAL 63 far 0 81 0 - 7.4-8.5 QD1 LEU 97 - HB2 SER 103 far 0 38 0 - 7.5-8.6 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 7.6-8.6 QD1 LEU 97 - HB3 SER 100 far 0 46 0 - 7.6-9.9 QG2 ILE 101 - HA VAL 63 far 0 73 0 - 8.2-9.2 QG2 ILE 136 - HB2 SER 103 far 0 41 0 - 8.5-9.6 HB2 LEU 108 - HB2 SER 103 far 0 45 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (0.93, 4.03, 62.73 ppm; 3.42 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 63 + HA VAL 63 OK 100 100 100 100 2.6-2.8 3.2=100 QG1 VAL 63 + HA VAL 63 OK 83 83 100 100 3.0-3.1 3.2=100 HB2 LEU 64 - HA VAL 63 far 0 99 0 - 4.9-5.3 QD2 LEU 29 - HA VAL 63 far 0 96 0 - 6.2-6.5 QG1 VAL 53 - HA VAL 63 far 0 81 0 - 7.6-8.6 HB2 LEU 108 - HB2 SER 103 far 0 66 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1792 from cnoeabs.peaks (8.29, 4.03, 62.73 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 64 + HA VAL 63 OK 100 100 100 100 2.2-2.3 3.6=100 H THR 99 - HB3 SER 100 far 0 52 0 - 4.4-5.7 H GLN 25 - HA VAL 63 far 0 90 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 1793 from cnoeabs.peaks (4.03, 1.99, 31.91 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 63 + HB VAL 63 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLN 25 - HB VAL 63 far 0 89 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 1794 from cnoeabs.peaks (1.99, 1.99, 31.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 63 + HB VAL 63 OK 100 100 - 100 Peak 1795 from cnoeabs.peaks (0.91, 1.99, 31.91 ppm; 2.54 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 + HB VAL 63 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB VAL 63 far 0 99 0 - 5.7-6.0 HB2 LEU 64 - HB VAL 63 far 0 96 0 - 6.6-7.1 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 6.7-8.0 QD1 LEU 97 - HB VAL 63 far 0 68 0 - 7.4-8.7 QD1 ILE 101 - HB VAL 63 far 0 81 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1796 from cnoeabs.peaks (0.93, 1.99, 31.91 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 + HB VAL 63 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB VAL 63 far 0 96 0 - 5.7-6.0 HB2 LEU 64 - HB VAL 63 far 0 99 0 - 6.6-7.1 QG1 VAL 53 - HB VAL 63 far 0 81 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 1797 from cnoeabs.peaks (8.29, 1.99, 31.91 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 64 + HB VAL 63 OK 100 100 100 100 3.5-3.8 1807/2.1=77, 4.4=74...(15) H GLN 25 - HB VAL 63 far 0 90 0 - 5.9-6.8 H THR 18 - HB VAL 63 far 0 96 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 1798 from cnoeabs.peaks (4.03, 0.91, 21.64 ppm; 3.25 A increased from 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 63 + QG1 VAL 63 OK 100 100 100 100 3.0-3.1 3.2=100 HA GLN 25 - QG1 VAL 63 far 0 89 0 - 4.1-4.5 HA VAL 63 - QG1 VAL 53 far 0 65 0 - 7.6-8.6 HA LYS 114 - QG1 VAL 53 far 0 35 0 - 7.7-8.6 HA MET 113 - QG1 VAL 53 far 0 35 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1799 from cnoeabs.peaks (1.99, 0.91, 21.64 ppm; 2.78 A): 1 out of 9 assignments used, quality = 1.00: * HB VAL 63 + QG1 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 11 - QG1 VAL 63 far 0 96 0 - 4.6-10.0 HG3 PRO 52 - QG1 VAL 53 far 0 59 0 - 6.7-7.8 HB VAL 63 - QG1 VAL 53 far 0 65 0 - 6.7-8.0 QE MET 59 - QG1 VAL 63 far 0 100 0 - 7.2-8.4 HB2 GLN 111 - QG1 VAL 53 far 0 63 0 - 7.5-8.8 HB3 MET 11 - QG1 VAL 63 far 0 63 0 - 7.6-15.0 QE MET 59 - QG1 VAL 53 far 0 65 0 - 8.8-10.4 HB2 GLN 111 - QG1 VAL 63 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (0.91, 0.91, 21.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 63 + QG1 VAL 63 OK 100 100 - 100 QG1 VAL 53 + QG1 VAL 53 OK 65 65 - 100 Peak 1801 from cnoeabs.peaks (0.93, 0.91, 21.64 ppm; diagonal): 2 out of 2 assignments used, quality = 0.91: QG1 VAL 63 + QG1 VAL 63 OK 83 83 - 100 QG1 VAL 53 + QG1 VAL 53 OK 45 45 - 100 Reference assignment not found: QG2 VAL 63 - QG1 VAL 63 Peak 1802 from cnoeabs.peaks (8.29, 0.91, 21.64 ppm; 4.10 A increased from 3.65 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 64 + QG1 VAL 63 OK 100 100 100 100 4.1-4.3 4.4=83, 1807/2.1=79...(15) H GLN 25 + QG1 VAL 63 OK 85 90 100 94 3.2-4.3 4.0/9873=54, 4.7/9832=39...(12) H THR 18 - QG1 VAL 63 far 0 96 0 - 6.7-10.1 H LEU 64 - QG1 VAL 53 far 0 65 0 - 7.1-8.0 H LEU 39 - QG1 VAL 53 far 0 49 0 - 8.6-9.0 H THR 18 - QG1 VAL 53 far 0 58 0 - 9.1-13.6 H GLN 25 - QG1 VAL 53 far 0 53 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1803 from cnoeabs.peaks (4.03, 0.93, 20.65 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.97: * HA VAL 63 + QG2 VAL 63 OK 97 100 100 97 2.6-2.8 3.2=87, 8284/8351=39...(6) HA GLN 25 - QG2 VAL 63 far 0 89 0 - 4.8-5.6 HA LEU 69 - QG2 VAL 63 far 0 63 0 - 9.2-9.4 HB THR 107 - QG2 VAL 63 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (1.99, 0.93, 20.65 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 59 - QG2 VAL 63 far 0 100 0 - 5.9-7.5 QE MET 11 - QG2 VAL 63 far 0 96 0 - 6.6-11.6 HB2 GLN 111 - QG2 VAL 63 far 0 99 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 1805 from cnoeabs.peaks (0.91, 0.93, 20.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 63 + QG2 VAL 63 OK 83 83 - 100 Reference assignment not found: QG1 VAL 63 - QG2 VAL 63 Peak 1806 from cnoeabs.peaks (0.93, 0.93, 20.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 63 + QG2 VAL 63 OK 100 100 - 100 Peak 1807 from cnoeabs.peaks (8.29, 0.93, 20.65 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 64 + QG2 VAL 63 OK 100 100 100 100 2.0-2.5 4.3=67, 1797/2.1=62...(17) H GLN 25 - QG2 VAL 63 far 0 90 0 - 4.5-5.4 H THR 18 - QG2 VAL 63 far 0 96 0 - 8.6-11.1 H LEU 39 - QG2 VAL 63 far 0 85 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1808 from cnoeabs.peaks (8.29, 4.17, 53.78 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 64 + HA LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 99 - HA LEU 64 far 0 76 0 - 9.0-11.9 H GLN 25 - HA LEU 64 far 0 90 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (4.17, 4.17, 53.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HA LEU 64 OK 100 100 - 100 Peak 1810 from cnoeabs.peaks (0.92, 4.17, 53.78 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 QG2 VAL 63 + HA LEU 64 OK 97 99 100 98 3.6-3.8 1807/3.0=58...(12) QD2 LEU 29 - HA LEU 64 far 0 100 0 - 4.8-5.5 QG1 VAL 63 - HA LEU 64 far 0 96 0 - 4.8-5.2 HB2 LEU 108 - HA LEU 64 far 0 97 0 - 7.0-8.3 QG2 ILE 91 - HA LEU 64 far 0 99 0 - 7.4-7.8 QG1 VAL 53 - HA LEU 64 far 0 95 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1811 from cnoeabs.peaks (1.62, 4.17, 53.78 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + HA LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 LEU 97 - HA LEU 64 far 0 97 0 - 5.6-6.6 HG LEU 108 - HA LEU 64 far 0 98 0 - 7.4-9.1 HB3 LEU 26 - HA LEU 64 far 0 85 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1812 from cnoeabs.peaks (1.14, 4.17, 53.78 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 64 + HA LEU 64 OK 100 100 100 100 3.5-3.6 3.7=100 QD1 LEU 69 - HA LEU 64 far 0 63 0 - 5.0-5.3 QG2 THR 92 - HA LEU 64 far 0 90 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (0.63, 4.17, 53.78 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + HA LEU 64 OK 100 100 100 100 4.0-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1814 from cnoeabs.peaks (0.86, 4.17, 53.78 ppm; 3.14 A): 2 out of 6 assignments used, quality = 0.99: * QD1 LEU 64 + HA LEU 64 OK 98 100 100 98 2.3-2.8 1849=68, 1850/3.0=59...(11) QD2 LEU 97 + HA LEU 64 OK 68 95 100 71 2.2-3.0 1849=36, 6627/6622=17...(15) QD1 LEU 97 - HA LEU 64 poor 16 81 35 57 2.8-3.9 2.1/1849=24, 1822/3.0=10...(14) QG2 ILE 56 - HA LEU 64 far 0 99 0 - 4.3-4.7 QD1 ILE 101 - HA LEU 64 far 0 68 0 - 5.7-6.5 QG2 ILE 101 - HA LEU 64 far 0 76 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 1815 from cnoeabs.peaks (9.19, 4.17, 53.78 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA LEU 64 OK 100 100 100 100 2.1-2.2 6622=100, 1855/3.9=25...(9) H TYR 112 - HA LEU 64 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 1816 from cnoeabs.peaks (8.29, 0.92, 42.22 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 64 + HB2 LEU 64 OK 100 100 100 100 3.1-3.4 3.8=100 H THR 99 - HB2 LEU 64 far 0 76 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1817 from cnoeabs.peaks (4.17, 0.92, 42.22 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (0.92, 0.92, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 64 + HB2 LEU 64 OK 100 100 - 100 Peak 1819 from cnoeabs.peaks (1.62, 0.92, 42.22 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 97 - HB2 LEU 64 far 0 97 0 - 5.2-7.0 HG LEU 108 - HB2 LEU 64 far 0 98 0 - 5.6-7.3 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (1.14, 0.92, 42.22 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QD1 LEU 69 + HB2 LEU 64 OK 63 63 100 100 4.1-4.9 ~11015=56, ~10624=55...(17) QG2 THR 92 - HB2 LEU 64 poor 15 90 25 64 5.1-6.0 10083/10634=46...(8) QB ALA 105 - HB2 LEU 64 far 0 83 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (0.63, 0.92, 42.22 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.3-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (0.86, 0.92, 42.22 ppm; 4.04 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.3-2.4 3.2=100 QD2 LEU 97 + HB2 LEU 64 OK 77 95 100 82 3.0-4.1 1849/3.0=28, 6627/4.4=19...(24) QD1 LEU 97 + HB2 LEU 64 OK 67 81 100 83 2.1-3.9 9129/10634=32, ~1814=15...(20) QG2 ILE 56 + HB2 LEU 64 OK 47 99 50 94 4.2-5.0 11010/1.8=85...(11) QD1 ILE 101 - HB2 LEU 64 far 0 68 0 - 5.2-6.2 QG2 ILE 101 - HB2 LEU 64 far 0 76 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (8.29, 1.62, 42.22 ppm; 5.41 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.1-2.1 3.8=100 H LEU 39 - HB3 LEU 26 poor 10 39 25 - 5.8-6.8 H GLN 25 - HB3 LEU 26 far 0 42 0 - 6.3-6.5 H LEU 64 - HB3 LEU 26 far 0 53 0 - 8.3-8.9 H ASP 32 - HB3 LEU 26 far 0 25 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1825 from cnoeabs.peaks (4.17, 1.62, 42.22 ppm; 5.10 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 HA TRP 88 + HB2 LEU 87 OK 25 100 25 100 4.4-6.0 8931/8881=62, ~7011=56...(14) HA LYS 76 - HB2 LEU 87 poor 17 83 20 - 5.2-6.9 HA PHE 67 - HB3 LEU 26 far 0 33 0 - 7.0-7.6 HA LEU 64 - HB3 LEU 26 far 0 53 0 - 8.8-9.2 HA PHE 43 - HB3 LEU 26 far 0 28 0 - 9.2-9.8 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 9.3-10.2 HG1 THR 74 - HB2 LEU 87 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (0.92, 1.62, 42.22 ppm; 3.49 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 63 + HB3 LEU 64 OK 90 99 100 91 3.6-4.1 1807/3.8=39, 8353/3.0=39...(12) QD2 LEU 29 + HB3 LEU 26 OK 44 52 85 99 3.9-4.1 8074/3.2=41...(23) QG2 VAL 63 - HB3 LEU 26 far 0 50 0 - 4.6-5.2 QG2 ILE 91 - HB2 LEU 87 far 0 98 0 - 5.6-8.3 QG1 VAL 63 - HB3 LEU 64 far 0 96 0 - 5.8-6.0 QG1 VAL 63 - HB3 LEU 26 far 0 47 0 - 6.1-6.4 QG1 VAL 53 - HB3 LEU 26 far 0 46 0 - 6.3-7.0 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.3-6.8 HB2 LEU 108 - HB3 LEU 64 far 0 97 0 - 6.5-8.0 QG1 VAL 53 - HB3 LEU 64 far 0 95 0 - 7.1-8.2 QG2 ILE 91 - HB3 LEU 64 far 0 99 0 - 8.0-8.4 HB2 LEU 108 - HB2 LEU 87 far 0 96 0 - 8.7-12.1 QG2 VAL 80 - HB2 LEU 87 far 0 69 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (1.62, 1.62, 42.22 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 26 + HB3 LEU 26 OK 39 39 - 100 Peak 1828 from cnoeabs.peaks (1.14, 1.62, 42.22 ppm; 4.21 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 LYS 76 - HB2 LEU 87 poor 17 67 25 - 4.2-6.9 QD1 LEU 69 - HB3 LEU 64 far 0 63 0 - 5.2-5.7 HB2 LEU 72 - HB2 LEU 87 far 0 61 0 - 6.1-8.8 QG2 THR 92 - HB3 LEU 64 far 0 90 0 - 6.5-7.5 QB ALA 105 - HB2 LEU 87 far 0 81 0 - 6.7-7.3 QD1 LEU 69 - HB2 LEU 87 far 0 61 0 - 7.5-10.2 HG LEU 64 - HB3 LEU 26 far 0 53 0 - 7.6-8.2 QG2 THR 92 - HB2 LEU 87 far 0 89 0 - 7.7-9.0 QG2 THR 18 - HB3 LEU 26 far 0 53 0 - 8.9-16.1 QD1 LEU 69 - HB3 LEU 26 far 0 26 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (0.63, 1.62, 42.22 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.1-2.3 3.1=100 QD2 LEU 64 - HB3 LEU 26 far 0 53 0 - 8.2-8.7 QD1 LEU 126 - HB2 LEU 87 far 0 99 0 - 8.5-11.1 QD2 LEU 79 - HB2 LEU 87 far 0 94 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (0.86, 1.62, 42.22 ppm; 3.87 A): 3 out of 11 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 99 99 100 99 2.8-3.7 11010=99, 1838/3.0=23...(14) QD1 LEU 97 + HB3 LEU 64 OK 22 81 35 78 3.6-5.4 1822/1.8=17, ~1814=14...(19) QD2 LEU 97 - HB3 LEU 64 poor 19 95 25 81 4.2-5.4 1849/3.0=27, 1822/1.8=19...(23) QG2 ILE 56 - HB3 LEU 26 far 0 51 0 - 5.2-6.0 QD1 ILE 101 - HB3 LEU 64 far 0 68 0 - 6.2-7.6 QG2 ILE 101 - HB3 LEU 64 far 0 76 0 - 7.0-8.3 HB3 LEU 42 - HB3 LEU 26 far 0 49 0 - 7.3-8.0 QD1 LEU 64 - HB3 LEU 26 far 0 53 0 - 7.5-8.1 QG2 ILE 83 - HB2 LEU 87 far 0 99 0 - 7.5-8.7 QD2 LEU 97 - HB3 LEU 26 far 0 46 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1833 from cnoeabs.peaks (4.17, 1.14, 27.00 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 64 + HG LEU 64 OK 100 100 100 100 3.5-3.6 3.7=100 HA GLU 120 - HD2 LYS 123 far 0 53 0 - 5.9-7.4 HA CYS 121 - HD2 LYS 123 far 0 46 0 - 7.4-9.4 HA PHE 67 - HG LEU 64 far 0 76 0 - 7.8-8.3 HA3 GLY 125 - HD2 LYS 123 far 0 44 0 - 7.8-9.3 HA PHE 38 - HD2 LYS 123 far 0 56 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (0.92, 1.14, 27.00 ppm; 3.85 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 63 + HG LEU 64 OK 94 99 100 96 3.9-4.4 8353=67, 8352/3.0=39...(9) QD2 LEU 29 - HG LEU 64 far 0 100 0 - 5.3-6.1 HB2 LEU 108 - HG LEU 64 far 0 97 0 - 6.4-7.2 QG1 VAL 53 - HG LEU 64 far 0 95 0 - 6.4-7.4 QG1 VAL 63 - HG LEU 64 far 0 96 0 - 6.4-6.9 QG2 ILE 91 - HG LEU 64 far 0 99 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 1835 from cnoeabs.peaks (1.62, 1.14, 27.00 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + HG LEU 64 OK 100 100 100 100 2.5-2.6 3.0=100 HG LEU 108 - HG LEU 64 far 0 98 0 - 7.3-9.0 HB3 LEU 26 - HG LEU 64 far 0 85 0 - 7.6-8.2 HB2 LEU 97 - HG LEU 64 far 0 97 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1836 from cnoeabs.peaks (1.14, 1.14, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 64 + HG LEU 64 OK 100 100 - 100 HD2 LYS 123 + HD2 LYS 123 OK 42 42 - 100 Peak 1837 from cnoeabs.peaks (0.63, 1.14, 27.00 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 - HD2 LYS 123 far 0 54 0 - 9.0-9.9 QD2 LEU 79 - HG LEU 64 far 0 96 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1838 from cnoeabs.peaks (0.86, 1.14, 27.00 ppm; 3.07 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 64 OK 46 99 65 71 3.1-3.9 11010/3.0=39...(9) QD1 LEU 97 - HG LEU 64 far 0 81 0 - 4.6-5.6 QD2 LEU 97 - HG LEU 64 far 0 95 0 - 5.1-5.6 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 7.7-8.5 QG2 ILE 101 - HG LEU 64 far 0 76 0 - 8.8-9.5 HB3 LEU 42 - HD2 LYS 123 far 0 52 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (4.17, 0.63, 25.34 ppm; 4.20 A increased from 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 4.0-4.1 4.0=100 HA PHE 67 - QD2 LEU 64 far 0 76 0 - 7.7-8.1 HA TRP 88 - QD2 LEU 64 far 0 100 0 - 8.2-9.1 HA PHE 43 - QD2 LEU 64 far 0 65 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1842 from cnoeabs.peaks (0.92, 0.63, 25.34 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.3-2.5 3.1=100 HB2 LEU 108 - QD2 LEU 64 far 0 97 0 - 3.8-4.6 QG2 VAL 63 - QD2 LEU 64 far 0 99 0 - 4.6-5.1 QG2 ILE 91 - QD2 LEU 64 far 0 99 0 - 5.4-5.7 QG1 VAL 53 - QD2 LEU 64 far 0 95 0 - 5.6-6.6 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 6.2-6.8 QG1 VAL 63 - QD2 LEU 64 far 0 96 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (1.62, 0.63, 25.34 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.3 3.1=91, 1851/2.1=41...(21) HG LEU 108 - QD2 LEU 64 far 0 98 0 - 4.4-5.9 HB2 LEU 97 - QD2 LEU 64 far 0 97 0 - 6.3-7.6 HB3 LEU 26 - QD2 LEU 64 far 0 85 0 - 8.2-8.7 HB2 LEU 79 - QD2 LEU 64 far 0 81 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1844 from cnoeabs.peaks (1.14, 0.63, 25.34 ppm; 2.88 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 + QD2 LEU 64 OK 53 63 90 93 3.2-3.5 2.1/11015=59, 11376=26...(16) QG2 THR 92 - QD2 LEU 64 far 0 90 0 - 5.1-5.6 QB ALA 105 - QD2 LEU 64 far 0 83 0 - 7.9-8.3 HB2 LEU 72 - QD2 LEU 64 far 0 63 0 - 9.2-9.6 QG2 THR 18 - QD2 LEU 64 far 0 100 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (0.63, 0.63, 25.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + QD2 LEU 64 OK 100 100 - 100 Peak 1846 from cnoeabs.peaks (0.86, 0.63, 25.34 ppm; 2.55 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.0 2.1=100 QG2 ILE 56 - QD2 LEU 64 far 0 99 0 - 3.2-4.0 QD1 LEU 97 - QD2 LEU 64 far 0 81 0 - 3.4-4.5 QD2 LEU 97 - QD2 LEU 64 far 0 95 0 - 4.6-5.2 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 5.8-6.6 QG2 ILE 101 - QD2 LEU 64 far 0 76 0 - 6.1-7.0 HB3 LEU 42 - QD2 LEU 64 far 0 98 0 - 9.3-10.1 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 9.5-10.1 QG2 ILE 136 - QD2 LEU 64 far 0 76 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1847 from cnoeabs.peaks (9.19, 0.63, 25.34 ppm; 4.28 A increased from 4.03 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 65 + QD2 LEU 64 OK 100 100 100 100 4.5-4.8 6626=71, 6622/4.0=66...(14) H TYR 112 + QD2 LEU 64 OK 100 100 100 100 3.3-4.3 9299=80, 9297/10624=71...(12) Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (8.29, 0.86, 22.38 ppm; 4.43 A): 2 out of 9 assignments used, quality = 1.00: * H LEU 64 + QD1 LEU 64 OK 100 100 100 100 4.2-4.3 4.5=93, 3.8/1850=81...(10) H LEU 64 + QD2 LEU 97 OK 43 82 70 75 4.5-5.3 3.0/1814=32, 4.6/6627=21...(9) H THR 99 - QD2 LEU 97 poor 19 55 70 49 4.7-7.1 ~9148=16, 7162/3193=12...(6) H VAL 71 - QD1 LEU 64 far 0 99 0 - 6.7-7.1 H THR 99 - QD1 LEU 64 far 0 76 0 - 8.0-10.4 H GLN 25 - QD2 LEU 97 far 0 68 0 - 9.5-10.4 H GLN 25 - QD1 LEU 64 far 0 90 0 - 9.6-10.5 H VAL 71 - QD2 LEU 97 far 0 79 0 - 9.6-10.0 H LEU 39 - QD1 LEU 64 far 0 85 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (4.17, 0.86, 22.38 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.97: * HA LEU 64 + QD1 LEU 64 OK 95 100 100 95 2.3-2.8 3.0/1850=53, 1814=45...(11) HA LEU 64 + QD2 LEU 97 OK 53 82 100 65 2.2-3.0 1814=31, 6622/6627=15...(13) HA PHE 67 - QD1 LEU 64 far 0 76 0 - 6.1-6.9 HA TRP 88 - QD1 LEU 64 far 0 100 0 - 7.4-8.3 HA TRP 88 - QD2 LEU 97 far 0 82 0 - 8.8-9.5 HG1 THR 74 - QD1 LEU 64 far 0 100 0 - 9.5-9.9 HA PHE 67 - QD2 LEU 97 far 0 55 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1850 from cnoeabs.peaks (0.92, 0.86, 22.38 ppm; 2.54 A): 1 out of 14 assignments used, quality = 0.88: * HB2 LEU 64 + QD1 LEU 64 OK 88 100 100 88 2.3-2.4 3.2=50, 1.8/1851=31...(10) HB2 LEU 64 - QD2 LEU 97 far 12 82 15 - 3.0-4.1 HB2 LEU 108 - QD1 LEU 64 far 0 97 0 - 3.5-4.3 QG2 ILE 91 - QD1 LEU 64 far 0 99 0 - 4.3-4.5 QG2 VAL 63 - QD1 LEU 64 far 0 99 0 - 4.4-4.6 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.6-5.4 QG2 VAL 63 - QD2 LEU 97 far 0 79 0 - 4.8-5.6 QD2 LEU 29 - QD2 LEU 97 far 0 81 0 - 5.1-5.6 QG1 VAL 63 - QD2 LEU 97 far 0 74 0 - 5.4-6.1 HB2 LEU 108 - QD2 LEU 97 far 0 77 0 - 5.8-7.3 QG2 ILE 91 - QD2 LEU 97 far 0 79 0 - 5.9-6.3 QG1 VAL 63 - QD1 LEU 64 far 0 96 0 - 6.0-6.4 QG1 VAL 53 - QD1 LEU 64 far 0 95 0 - 6.9-7.7 QG1 VAL 53 - QD2 LEU 97 far 0 73 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (1.62, 0.86, 22.38 ppm; 3.20 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 64 + QD1 LEU 64 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 97 + QD2 LEU 97 OK 76 76 100 100 2.4-2.6 3.1=100 HB3 LEU 64 - QD2 LEU 97 far 0 82 0 - 4.2-5.4 HG LEU 108 - QD1 LEU 64 far 0 98 0 - 4.3-5.9 HB2 LEU 97 - QD1 LEU 64 far 0 97 0 - 5.4-6.4 HG LEU 108 - QD2 LEU 97 far 0 78 0 - 5.8-6.9 HD3 LYS 61 - QD2 LEU 97 far 0 55 0 - 7.4-9.9 HB3 LEU 26 - QD1 LEU 64 far 0 85 0 - 7.5-8.1 HD2 LYS 61 - QD2 LEU 97 far 0 55 0 - 8.3-9.9 HB2 LEU 79 - QD1 LEU 64 far 0 81 0 - 8.7-9.8 HB3 LEU 26 - QD2 LEU 97 far 0 63 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (1.14, 0.86, 22.38 ppm; 2.67 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 64 + QD1 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 + QD1 LEU 64 OK 53 63 100 84 1.9-2.1 ~11015=23, ~10624=23...(17) QG2 THR 92 - QD2 LEU 97 far 0 68 0 - 3.8-4.1 QG2 THR 92 - QD1 LEU 64 far 0 90 0 - 4.2-4.6 QD1 LEU 69 - QD2 LEU 97 far 0 45 0 - 4.4-4.8 HG LEU 64 - QD2 LEU 97 far 0 82 0 - 5.1-5.6 HB2 LEU 72 - QD1 LEU 64 far 0 63 0 - 7.5-7.8 QB ALA 105 - QD1 LEU 64 far 0 83 0 - 7.9-8.3 QB ALA 105 - QD2 LEU 97 far 0 61 0 - 8.1-8.7 HB2 LEU 72 - QD2 LEU 97 far 0 45 0 - 8.8-9.3 HG2 LYS 76 - QD1 LEU 64 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (0.63, 0.86, 22.38 ppm; 2.65 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-2.0 2.1=100 QD2 LEU 64 - QD2 LEU 97 far 0 82 0 - 4.6-5.2 QD2 LEU 79 - QD1 LEU 64 far 0 96 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 1854 from cnoeabs.peaks (0.86, 0.86, 22.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 64 + QD1 LEU 64 OK 100 100 - 100 QD2 LEU 97 + QD2 LEU 97 OK 73 73 - 100 Peak 1855 from cnoeabs.peaks (9.19, 0.86, 22.38 ppm; 3.10 A): 2 out of 4 assignments used, quality = 0.98: * H ASP 65 + QD1 LEU 64 OK 97 100 100 97 2.0-2.3 6627=64, 6622/3.9=35...(14) H ASP 65 + QD2 LEU 97 OK 48 82 100 58 2.9-3.5 6627=35, 6622/1849=18...(8) H TYR 112 - QD1 LEU 64 far 0 100 0 - 4.9-5.8 H TYR 112 - QD2 LEU 97 far 0 82 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1856 from cnoeabs.peaks (9.19, 4.35, 52.40 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 H TYR 112 - HA ASP 65 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (4.35, 4.35, 52.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 Peak 1858 from cnoeabs.peaks (2.47, 4.35, 52.40 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (3.04, 4.35, 52.40 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 67 - HA ASP 65 far 0 100 0 - 5.5-6.2 HD3 ARG 35 - HA ASP 65 far 0 68 0 - 7.1-10.5 HB3 ASP 30 - HA ASP 65 far 0 68 0 - 7.8-8.4 HB2 TYR 27 - HA ASP 65 far 0 87 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (7.64, 4.35, 52.40 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HA ASP 65 OK 100 100 100 100 2.2-2.3 3.6=100 H LEU 97 - HA ASP 65 far 0 95 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 1861 from cnoeabs.peaks (9.19, 2.47, 38.94 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.5-3.6 4.0=100 H TYR 112 - HB2 ASP 65 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1862 from cnoeabs.peaks (4.35, 2.47, 38.94 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 96 - HB2 ASP 65 far 0 78 0 - 7.2-8.5 HA TYR 70 - HB2 ASP 65 far 0 60 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (2.47, 2.47, 38.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 Peak 1864 from cnoeabs.peaks (3.04, 2.47, 38.94 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 - HB2 ASP 65 far 0 100 0 - 5.2-7.5 HB3 ASP 30 - HB2 ASP 65 far 0 68 0 - 5.9-7.5 HD3 ARG 35 - HB2 ASP 65 far 0 68 0 - 7.2-11.0 HB2 TYR 27 - HB2 ASP 65 far 0 87 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1866 from cnoeabs.peaks (9.19, 3.04, 38.94 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.4-3.6 4.0=100 H TYR 112 - HB3 ASP 65 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1867 from cnoeabs.peaks (4.35, 3.04, 38.94 ppm; 4.89 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 96 - HB3 ASP 65 far 0 78 0 - 7.5-8.6 HA ASP 65 - HB2 TYR 27 far 0 65 0 - 9.0-10.2 HB THR 18 - HB2 TYR 27 far 0 32 0 - 9.0-18.9 HA TYR 70 - HB3 ASP 65 far 0 60 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (2.47, 3.04, 38.94 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 - HB2 TYR 27 poor 13 50 25 - 3.2-4.8 HB2 ASP 65 - HB2 TYR 27 far 0 65 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (3.04, 3.04, 38.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 50 50 - 100 Peak 1871 from cnoeabs.peaks (7.64, 3.82, 56.99 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.7-2.9 2.8=100 H LEU 97 - HA LEU 66 far 0 95 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1872 from cnoeabs.peaks (3.82, 3.82, 56.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 66 + HA LEU 66 OK 100 100 - 100 Peak 1873 from cnoeabs.peaks (1.57, 3.82, 56.99 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 79 - HA LEU 66 far 0 71 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (1.45, 3.82, 56.99 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 LYS 114 - HA LEU 66 far 0 96 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (1.72, 3.82, 56.99 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + HA LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 LEU 95 - HA LEU 66 far 0 81 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 1876 from cnoeabs.peaks (0.57, 3.82, 56.99 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HA LEU 66 OK 100 100 100 100 1.8-2.1 1907=100, 1906/2.8=60...(20) QD1 ILE 56 - HA LEU 66 far 0 81 0 - 5.0-7.1 QG1 VAL 71 - HA LEU 66 far 0 99 0 - 8.6-8.8 QD1 ILE 58 - HA LEU 66 far 0 87 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1877 from cnoeabs.peaks (0.67, 3.82, 56.99 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-3.8 4.0=100 QD2 LEU 39 + HA LEU 66 OK 100 100 100 100 3.9-4.1 11496/3.0=70, 8117=69...(21) HB3 LEU 116 - HA LEU 66 far 0 97 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (8.63, 3.82, 56.99 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.3-3.6 6660/3.6=58...(12) H LEU 42 - HA LEU 66 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (1.38, 3.82, 56.99 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.2-2.6 1.8/1881=85, 3.2/8462=69...(15) HG LEU 116 + HA LEU 66 OK 85 85 100 100 3.6-4.6 2.1/9372=82, 2.1/9375=49...(18) HB3 LEU 39 - HA LEU 66 far 0 99 0 - 7.1-8.5 HB2 ARG 35 - HA LEU 66 far 0 81 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (1.90, 3.82, 56.99 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 66 OK 100 100 100 100 3.2-3.7 3.2/8462=62, 3.2/8465=52...(16) HB3 GLN 111 - HA LEU 66 far 0 99 0 - 5.8-6.8 QE MET 68 - HA LEU 66 far 0 100 0 - 7.1-7.3 HB2 MET 59 - HA LEU 66 far 0 93 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (3.82, 1.57, 43.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 68 - HB2 LEU 66 far 0 87 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (1.57, 1.57, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB2 LEU 66 OK 100 100 - 100 Peak 1885 from cnoeabs.peaks (1.45, 1.57, 43.18 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1886 from cnoeabs.peaks (1.72, 1.57, 43.18 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.4-2.5 2.9=100 HB3 LEU 95 - HB2 LEU 66 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (0.57, 1.57, 43.18 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 ILE 56 + HB2 LEU 66 OK 80 81 100 99 3.9-5.5 10911/11465=84, ~9901=44...(12) QD1 ILE 58 - HB2 LEU 66 far 0 87 0 - 8.6-9.3 QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 1888 from cnoeabs.peaks (0.67, 1.57, 43.18 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-2.5 3.1=100 QD2 LEU 39 + HB2 LEU 66 OK 100 100 100 100 1.8-2.0 11496=97, 11497/1.8=64...(33) HB3 LEU 116 - HB2 LEU 66 far 0 97 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (3.82, 1.45, 43.18 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.5-2.6 3.0=100 HA MET 68 - HB3 LEU 66 far 0 87 0 - 7.5-7.8 HD2 PRO 118 - HB3 LEU 66 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (1.57, 1.45, 43.18 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1893 from cnoeabs.peaks (1.45, 1.45, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB3 LEU 66 OK 100 100 - 100 Peak 1894 from cnoeabs.peaks (1.72, 1.45, 43.18 ppm; 6.57 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 95 - HB3 LEU 66 far 0 81 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (0.57, 1.45, 43.18 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.3-2.5 3.1=100 QD1 ILE 56 - HB3 LEU 66 poor 16 81 20 - 4.8-6.7 QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 9.3-9.5 QD1 ILE 58 - HB3 LEU 66 far 0 87 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1896 from cnoeabs.peaks (0.67, 1.45, 43.18 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 39 + HB3 LEU 66 OK 100 100 100 100 2.5-2.9 11496/1.8=79, 11497=67...(38) HB3 LEU 116 - HB3 LEU 66 far 0 97 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (7.64, 1.72, 26.41 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-3.9 6640=100, 1906/2.1=90...(15) Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (3.82, 1.72, 26.41 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HD2 PRO 118 - HG LEU 66 far 0 100 0 - 8.8-11.1 HA MET 68 - HG LEU 66 far 0 87 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1900 from cnoeabs.peaks (1.57, 1.72, 26.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-2.5 2.9=100 HG2 ARG 55 - HG LEU 66 far 0 65 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (1.45, 1.72, 26.41 ppm; 5.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 114 - HG LEU 66 far 0 96 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (1.72, 1.72, 26.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 Peak 1903 from cnoeabs.peaks (0.57, 1.72, 26.41 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG LEU 66 OK 75 81 95 97 2.9-5.3 10911/11466=64, ~9901=38...(14) QD1 ILE 58 - HG LEU 66 far 0 87 0 - 6.9-8.4 QG2 ILE 58 - HG LEU 66 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (0.67, 1.72, 26.41 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 100 100 100 100 3.5-4.1 11496/2.9=58...(32) HB3 LEU 116 - HG LEU 66 far 0 97 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (7.64, 0.57, 21.20 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 66 + QD1 LEU 66 OK 99 100 100 99 3.3-3.7 6640/2.1=68, 6641=66...(9) H LEU 97 - QD1 LEU 66 far 0 95 0 - 9.4-10.1 Violated in 3 structures by 0.01 A. Peak 1907 from cnoeabs.peaks (3.82, 0.57, 21.20 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 66 + QD1 LEU 66 OK 99 100 100 99 1.8-2.1 1876=63, 2.8/1906=45...(19) HD2 PRO 118 - QD1 LEU 66 far 0 100 0 - 6.6-7.7 HA MET 68 - QD1 LEU 66 far 0 87 0 - 7.4-7.7 HA THR 110 - QD1 LEU 66 far 0 97 0 - 7.7-8.5 HA ALA 104 - QD1 LEU 66 far 0 90 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (1.57, 0.57, 21.20 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 3.2-3.2 3.1=100 HG2 ARG 55 - QD1 LEU 66 far 0 65 0 - 7.8-10.9 HB2 LEU 79 - QD1 LEU 66 far 0 71 0 - 8.1-8.7 HG3 ARG 55 - QD1 LEU 66 far 0 71 0 - 8.8-11.0 HG3 ARG 109 - QD1 LEU 66 far 0 99 0 - 9.2-11.2 HG2 ARG 109 - QD1 LEU 66 far 0 99 0 - 9.3-10.1 HB3 LEU 79 - QD1 LEU 66 far 0 81 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (1.45, 0.57, 21.20 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.3-2.5 3.1=100 HB3 LYS 114 - QD1 LEU 66 far 0 96 0 - 6.0-7.2 HG12 ILE 91 - QD1 LEU 66 far 0 68 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1910 from cnoeabs.peaks (1.72, 0.57, 21.20 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD1 LEU 66 far 0 81 0 - 7.4-8.1 HB ILE 58 - QD1 LEU 66 far 0 76 0 - 9.2-10.2 HB3 ARG 109 - QD1 LEU 66 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (0.57, 0.57, 21.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 1912 from cnoeabs.peaks (0.67, 0.57, 21.20 ppm; 2.53 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 39 - QD1 LEU 66 far 0 100 0 - 4.0-4.2 HB3 LEU 116 - QD1 LEU 66 far 0 97 0 - 4.5-5.1 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (7.29, 0.57, 21.20 ppm; 3.99 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 115 + QD1 LEU 66 OK 92 92 100 100 1.8-3.3 2.5/9898=62, 2.5/9897=61...(23) * H PHE 67 + QD1 LEU 66 OK 60 100 60 100 4.5-4.6 3.6/1907=64...(16) Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (7.64, 0.67, 24.82 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-3.9 1906/2.1=81, 6640/2.1=80...(13) H LEU 97 - QD2 LEU 66 far 0 95 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1915 from cnoeabs.peaks (3.82, 0.67, 24.82 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.5-3.8 4.0=100 HD2 PRO 118 - QD2 LEU 66 far 0 100 0 - 7.0-9.2 HA MET 68 - QD2 LEU 66 far 0 87 0 - 7.6-8.8 HA GLN 47 - QD2 LEU 66 far 0 65 0 - 8.7-11.2 HA THR 110 - QD2 LEU 66 far 0 97 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (1.57, 0.67, 24.82 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-2.5 3.1=100 HG2 ARG 55 - QD2 LEU 66 far 0 65 0 - 6.9-9.9 HG3 ARG 55 - QD2 LEU 66 far 0 71 0 - 8.0-10.0 HB2 LEU 79 - QD2 LEU 66 far 0 71 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (1.45, 0.67, 24.82 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LYS 114 - QD2 LEU 66 far 0 96 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (1.72, 0.67, 24.82 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD2 LEU 66 far 0 81 0 - 6.7-9.7 HB ILE 58 - QD2 LEU 66 far 0 76 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (0.57, 0.67, 24.82 ppm; 2.73 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 56 + QD2 LEU 66 OK 25 81 40 78 1.8-4.3 3.1/9901=28, 2.1/9863=15...(15) QD1 ILE 58 - QD2 LEU 66 far 0 87 0 - 5.5-7.8 QG2 ILE 58 - QD2 LEU 66 far 0 100 0 - 7.2-9.3 QG1 VAL 71 - QD2 LEU 66 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1920 from cnoeabs.peaks (0.67, 0.67, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1921 from cnoeabs.peaks (7.29, 0.67, 24.82 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 67 + QD2 LEU 66 OK 100 100 100 100 3.9-4.7 6649/3.1=64, 6650/2.1=63...(14) QD TYR 115 + QD2 LEU 66 OK 92 92 100 100 1.8-4.2 2.2/11522=62...(31) H ASP 30 - QD2 LEU 66 far 0 89 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (7.29, 4.19, 58.85 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 67 + HA PHE 67 OK 100 100 100 100 2.7-2.8 2.8=100 H ASP 30 - HA PHE 67 far 0 89 0 - 7.5-8.6 H ARG 35 - HA PHE 67 far 0 83 0 - 7.7-8.5 QD TYR 115 - HA PHE 67 far 0 92 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (4.19, 4.19, 58.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 67 + HA PHE 67 OK 100 100 - 100 Peak 1924 from cnoeabs.peaks (3.04, 4.19, 58.85 ppm; 4.49 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 ARG 35 - HA PHE 67 far 7 68 10 - 4.6-9.2 HB3 ASP 65 - HA PHE 67 far 0 100 0 - 5.8-7.0 HB3 ASP 30 - HA PHE 67 far 0 68 0 - 6.9-8.5 HE3 LYS 34 - HA PHE 67 far 0 89 0 - 9.6-12.1 HE2 LYS 34 - HA PHE 67 far 0 95 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (2.95, 4.19, 58.85 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 67 + HA PHE 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 71 - HA PHE 67 far 0 83 0 - 6.5-6.7 HB2 ASP 30 - HA PHE 67 far 0 68 0 - 7.6-9.4 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (6.82, 4.19, 58.85 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + HA PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 1929 from cnoeabs.peaks (7.07, 4.19, 58.85 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + HA PHE 67 OK 100 100 100 100 3.6-3.6 3.6=100 QE PHE 67 + HA PHE 67 OK 20 95 25 86 4.7-5.0 5.6=41, ~6656=38...(11) QD TYR 70 - HA PHE 67 poor 19 97 25 80 4.4-5.4 4.4/6700=41, 2.6/1932=32...(7) Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (7.49, 4.19, 58.85 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HA PHE 67 OK 100 100 100 100 3.8-4.0 6700=100, 6678/3.6=77...(16) HE22 GLN 25 - HA PHE 67 far 0 97 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (3.15, 4.19, 58.85 ppm; 5.77 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 70 + HA PHE 67 OK 100 100 100 100 3.4-4.5 6711/6700=83...(10) HA LEU 39 + HA PHE 67 OK 91 99 100 91 4.8-5.1 3.9/8413=71...(9) Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (2.73, 4.19, 58.85 ppm; 5.70 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 38 + HA PHE 67 OK 100 100 100 100 4.6-5.0 2.6/9868=96, 4.5/8396=77...(12) * HB3 TYR 70 + HA PHE 67 OK 100 100 100 100 3.4-4.4 6712/6700=81...(14) HB3 GLU 120 - HA PHE 67 far 0 100 0 - 9.0-12.4 HB3 ASP 40 - HA PHE 67 far 0 71 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (7.29, 3.04, 38.31 ppm; 5.16 A): 1 out of 7 assignments used, quality = 1.00: * H PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.4-2.8 3.7=100 H ASP 30 - HB2 PHE 67 far 9 89 10 - 5.6-6.8 H ARG 35 - HB2 PHE 67 far 0 83 0 - 5.9-6.6 H ASP 30 - HB2 TYR 27 far 0 24 0 - 7.5-8.2 H ARG 35 - HB2 TYR 27 far 0 21 0 - 8.0-9.9 QD TYR 115 - HB2 PHE 67 far 0 92 0 - 9.0-10.2 H PHE 67 - HB2 TYR 27 far 0 31 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (4.19, 3.04, 38.31 ppm; 5.91 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.3-2.5 3.0=100 HA PHE 38 + HB2 PHE 67 OK 53 71 75 100 6.2-6.6 ~8107=64, ~9868=59...(13) HA LEU 64 - HB2 PHE 67 far 0 76 0 - 9.7-10.3 HG1 THR 74 - HB2 PHE 67 far 0 73 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (3.04, 3.04, 38.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 67 + HB2 PHE 67 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 23 23 - 100 Peak 1936 from cnoeabs.peaks (2.95, 3.04, 38.31 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PHE 67 + HB2 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 27 + HB2 TYR 27 OK 24 24 100 100 1.8-1.8 1.8=100 HB2 ASP 30 - HB2 PHE 67 far 0 68 0 - 6.2-8.3 HA VAL 71 - HB2 PHE 67 far 0 83 0 - 8.1-8.5 HB3 PHE 67 - HB2 TYR 27 far 0 31 0 - 9.0-9.9 HB3 TYR 27 - HB2 PHE 67 far 0 89 0 - 9.0-9.6 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (6.82, 3.04, 38.31 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.3-2.4 2.6=100 QD PHE 67 - HB2 TYR 27 far 0 31 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1940 from cnoeabs.peaks (7.07, 3.04, 38.31 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + HB2 PHE 67 OK 100 100 100 100 3.7-4.0 4.4=100 QE PHE 67 + HB2 PHE 67 OK 95 95 100 100 4.4-4.4 4.4=100 QD TYR 70 - HB2 PHE 67 far 0 97 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 1941 from cnoeabs.peaks (7.29, 2.95, 38.31 ppm; 5.23 A): 3 out of 8 assignments used, quality = 1.00: * H PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.3-2.6 3.7=100 QE PHE 106 + HB2 PHE 106 OK 73 73 100 100 4.4-4.4 4.4=100 H ASP 30 + HB3 PHE 67 OK 60 89 100 68 4.7-5.6 4.8/10536=49...(6) H ARG 35 - HB3 PHE 67 far 0 83 0 - 6.4-7.1 H ARG 35 - HB3 TYR 27 far 0 23 0 - 6.7-9.8 H ASP 30 - HB3 TYR 27 far 0 25 0 - 7.2-8.1 QD TYR 115 - HB3 PHE 67 far 0 92 0 - 9.4-10.6 H PHE 67 - HB3 TYR 27 far 0 33 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1942 from cnoeabs.peaks (4.19, 2.95, 38.31 ppm; 5.78 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 67 + HB3 PHE 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 102 - HB2 PHE 106 far 0 55 0 - 7.1-8.2 HA PHE 38 - HB3 PHE 67 far 0 71 0 - 7.9-8.2 HA LEU 64 - HB3 PHE 67 far 0 76 0 - 8.8-9.2 HA ILE 101 - HB2 PHE 106 far 0 59 0 - 8.9-10.5 HA TRP 88 - HB2 PHE 106 far 0 49 0 - 9.7-10.0 HG1 THR 74 - HB3 PHE 67 far 0 73 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (3.04, 2.95, 38.31 ppm; 3.73 A): 3 out of 12 assignments used, quality = 1.00: * HB2 PHE 67 + HB3 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 65 + HB3 PHE 67 OK 63 100 85 74 3.7-5.5 8068/10536=28...(12) HB2 TYR 27 + HB3 TYR 27 OK 25 25 100 100 1.8-1.8 1.8=100 HD3 ARG 35 - HB3 PHE 67 poor 14 68 20 - 2.7-7.2 HB3 ASP 30 - HB3 PHE 67 far 0 68 0 - 4.8-5.9 HB3 TRP 88 - HB2 PHE 106 far 0 45 0 - 7.1-7.9 HE3 LYS 86 - HB2 PHE 106 far 0 53 0 - 8.9-12.5 HB2 TYR 27 - HB3 PHE 67 far 0 87 0 - 9.0-9.9 HB2 PHE 67 - HB3 TYR 27 far 0 33 0 - 9.0-9.6 HE3 LYS 34 - HB3 PHE 67 far 0 89 0 - 9.6-11.8 HB3 ASP 65 - HB3 TYR 27 far 0 33 0 - 9.9-12.1 HE2 LYS 86 - HB2 PHE 106 far 0 51 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (2.95, 2.95, 38.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 67 + HB3 PHE 67 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 25 25 - 100 Peak 1945 from cnoeabs.peaks (6.82, 2.95, 38.31 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.4-2.6 2.6=100 HZ2 TRP 88 - HB2 PHE 106 far 0 76 0 - 8.8-9.4 QD PHE 67 - HB3 TYR 27 far 0 33 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1948 from cnoeabs.peaks (7.07, 2.95, 38.31 ppm; 6.08 A): 2 out of 4 assignments used, quality = 1.00: * H MET 68 + HB3 PHE 67 OK 100 100 100 100 2.3-2.6 4.4=100 QE PHE 67 + HB3 PHE 67 OK 95 95 100 100 4.4-4.5 4.4=100 QD TYR 70 - HB3 PHE 67 far 0 97 0 - 7.2-7.8 QE PHE 67 - HB3 TYR 27 far 0 28 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1949 from cnoeabs.peaks (7.07, 3.84, 55.33 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + HA MET 68 OK 100 100 100 100 2.8-2.8 2.9=100 QE PHE 67 + HA MET 68 OK 88 95 100 93 3.5-4.2 8523/8506=40, ~6668=36...(14) QD TYR 70 - HA MET 68 far 0 97 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (3.84, 3.84, 55.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 68 + HA MET 68 OK 100 100 - 100 HA ALA 104 + HA ALA 104 OK 86 86 - 100 Peak 1951 from cnoeabs.peaks (1.66, 3.84, 55.33 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.6-2.6 3.0=100 HB VAL 71 + HA MET 68 OK 100 100 100 100 2.4-2.6 2085=100, 2.1/8506=82...(10) HB2 LEU 95 - HA MET 68 far 0 100 0 - 5.8-6.3 HG LEU 97 - HA ALA 104 far 0 61 0 - 6.6-7.7 HB2 PRO 57 - HA ALA 104 far 0 78 0 - 7.5-8.7 HG2 ARG 89 - HA ALA 104 far 0 85 0 - 8.6-10.9 HG LEU 97 - HA MET 68 far 0 78 0 - 9.0-9.4 HB3 LEU 26 - HA MET 68 far 0 68 0 - 9.7-10.2 HD2 LYS 93 - HA MET 68 far 0 90 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (1.82, 3.84, 55.33 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HA MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 72 - HA MET 68 far 0 92 0 - 4.9-5.1 HB2 LYS 93 - HA MET 68 far 0 85 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (2.43, 3.84, 55.33 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HA MET 68 OK 100 100 100 100 2.9-2.9 3.7=100 HG3 GLN 25 - HA MET 68 far 0 60 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1954 from cnoeabs.peaks (2.54, 3.84, 55.33 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HA MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (1.91, 3.84, 55.33 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.9-2.1 1992=100, 8426/8506=66...(26) HB ILE 101 + HA ALA 104 OK 84 84 100 100 2.4-2.9 2.1/9169=85, 9199/2.1=85...(24) HB2 MET 59 - HA ALA 104 far 4 78 5 - 4.4-6.6 HB3 LEU 69 - HA MET 68 far 0 100 0 - 6.2-6.3 HB3 ARG 89 - HA ALA 104 far 0 83 0 - 7.8-9.5 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 8.3-10.3 HB3 GLN 111 - HA ALA 104 far 0 82 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (8.63, 3.84, 55.33 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA MET 68 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1957 from cnoeabs.peaks (8.30, 3.84, 55.33 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 71 + HA MET 68 OK 100 100 100 100 3.4-3.5 6719=100, 2092/8506=82...(17) H THR 99 - HA ALA 104 far 0 72 0 - 6.5-8.6 H LEU 39 - HA MET 68 far 0 68 0 - 9.3-9.7 H LEU 64 - HA ALA 104 far 0 83 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (1.67, 3.84, 55.33 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 2.4-2.6 2085=100, 2.1/8506=82...(10) HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.6-2.6 3.0=100 HB2 LEU 95 - HA MET 68 far 0 100 0 - 5.8-6.3 HG LEU 97 - HA ALA 104 far 0 69 0 - 6.6-7.7 HB2 PRO 57 - HA ALA 104 far 0 72 0 - 7.5-8.7 HG2 ARG 89 - HA ALA 104 far 0 86 0 - 8.6-10.9 HG LEU 97 - HA MET 68 far 0 87 0 - 9.0-9.4 HD2 LYS 93 - HA MET 68 far 0 96 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 1959 from cnoeabs.peaks (7.07, 1.66, 30.27 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HB2 MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 QE PHE 67 - HB2 MET 68 far 0 95 0 - 5.2-6.5 QD TYR 70 - HB2 MET 68 far 0 97 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (3.84, 1.66, 30.27 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HB2 MET 68 OK 100 100 100 100 2.6-2.6 3.0=100 HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.4-6.6 HA LEU 66 - HB2 MET 68 far 0 87 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (1.66, 1.66, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 68 + HB2 MET 68 OK 100 100 - 100 Peak 1962 from cnoeabs.peaks (1.82, 1.66, 30.27 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB2 MET 68 far 0 92 0 - 4.2-4.4 HB2 LYS 93 - HB2 MET 68 far 0 85 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (2.43, 1.66, 30.27 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HB2 MET 68 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLN 25 - HB2 MET 68 far 0 60 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (2.54, 1.66, 30.27 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB2 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (1.91, 1.66, 30.27 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.9 1996/2.9=69, 4.2=68...(14) HB3 LEU 69 - HB2 MET 68 far 0 100 0 - 6.2-6.4 HB3 LYS 93 - HB2 MET 68 far 0 90 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (8.63, 1.66, 30.27 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 MET 68 OK 100 100 100 100 3.4-3.5 6685=100, 6686/1.8=77...(12) Violated in 0 structures by 0.00 A. Peak 1967 from cnoeabs.peaks (7.07, 1.82, 30.27 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: * H MET 68 + HB3 MET 68 OK 99 100 100 99 2.3-2.4 3.6=99 QE PHE 67 - HB3 MET 68 far 0 95 0 - 5.4-6.7 QD TYR 70 - HB3 MET 68 far 0 97 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 1968 from cnoeabs.peaks (3.84, 1.82, 30.27 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 68 + HB3 MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 127 + HB VAL 80 OK 90 90 100 100 2.2-3.9 8747/2.1=71...(14) HA LEU 66 - HB3 MET 68 far 0 87 0 - 5.1-5.6 HA LEU 72 - HB3 MET 68 far 0 99 0 - 7.9-8.0 HA GLN 133 - HB VAL 80 far 0 86 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (1.66, 1.82, 30.27 ppm; 2.76 A): 3 out of 13 assignments used, quality = 1.00: * HB2 MET 68 + HB3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 95 + HB3 MET 68 OK 87 100 100 87 2.9-3.3 3.1/8429=19, 1985/2.9=17...(26) HG3 ARG 141 + HB2 ARG 141 OK 78 78 100 99 2.2-3.0 2.8=99 HB VAL 71 - HB3 MET 68 far 0 100 0 - 5.1-5.2 HG2 ARG 140 - HB2 ARG 141 far 0 98 0 - 5.4-8.0 HG LEU 97 - HB3 MET 68 far 0 78 0 - 6.3-6.7 HB2 ARG 145 - HB2 ARG 141 far 0 98 0 - 7.1-14.5 HB3 LEU 26 - HB3 MET 68 far 0 68 0 - 8.7-9.1 HG13 ILE 136 - HB VAL 80 far 0 87 0 - 9.0-9.5 HG LEU 26 - HB3 MET 68 far 0 65 0 - 9.0-9.7 HD2 LYS 93 - HB3 MET 68 far 0 90 0 - 9.0-12.0 HG2 ARG 124 - HB VAL 80 far 0 90 0 - 9.7-11.7 HD3 LYS 93 - HB3 MET 68 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (1.82, 1.82, 30.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB3 MET 68 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 88 88 - 100 Peak 1971 from cnoeabs.peaks (2.43, 1.82, 30.27 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 HG3 GLU 131 + HB VAL 80 OK 46 84 55 100 4.0-6.7 8750/2.1=43, ~8751=40...(29) HB3 GLU 131 - HB VAL 80 far 0 62 0 - 5.2-6.5 HG3 GLN 25 - HB3 MET 68 far 0 60 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 1972 from cnoeabs.peaks (2.54, 1.82, 30.27 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (1.91, 1.82, 30.27 ppm; 4.11 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 68 + HB3 MET 68 OK 100 100 100 100 3.2-3.2 4.2=95, 1965/1.8=88...(13) HB3 ARG 141 + HB2 ARG 141 OK 83 83 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB2 ARG 141 far 0 80 0 - 5.0-7.5 HG13 ILE 83 - HB VAL 80 far 0 88 0 - 5.3-6.7 HB3 ARG 140 - HB2 ARG 141 far 0 90 0 - 5.6-6.8 HB3 LEU 69 - HB3 MET 68 far 0 100 0 - 5.8-5.9 HB3 LEU 132 - HB VAL 80 far 0 75 0 - 5.9-6.2 HB ILE 136 - HB2 ARG 141 far 0 98 0 - 8.6-11.0 HB2 MET 59 - HB3 MET 68 far 0 96 0 - 9.0-11.7 HB ILE 136 - HB VAL 80 far 0 89 0 - 9.5-9.8 HB3 LYS 93 - HB3 MET 68 far 0 90 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (8.63, 1.82, 30.27 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 MET 68 OK 100 100 100 100 2.6-2.8 6686=100, 6685/1.8=83...(10) Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (7.07, 2.43, 31.81 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * H MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.7 6674=100, 1983/1.8=71...(17) QE PHE 67 + HG2 MET 68 OK 55 95 60 96 3.4-5.4 2.2/8417=57, ~8415=33...(14) QE PHE 67 - HB3 PRO 33 far 0 88 0 - 8.0-8.7 HD1 TRP 17 - HG2 MET 11 far 0 78 0 - 8.1-11.9 QD TYR 70 - HG2 MET 68 far 0 97 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1976 from cnoeabs.peaks (3.84, 2.43, 31.81 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 2.9-2.9 3.7=100 HA LEU 66 - HG2 MET 68 far 0 87 0 - 6.6-7.2 HA LYS 36 - HB3 PRO 33 far 0 59 0 - 8.1-8.9 HA LEU 72 - HG2 MET 68 far 0 99 0 - 8.7-8.9 HA LYS 36 - HG2 MET 68 far 0 65 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (1.66, 2.43, 31.81 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 68 + HG2 MET 68 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 LEU 95 - HG2 MET 68 far 0 100 0 - 4.4-4.9 HB VAL 71 - HG2 MET 68 far 0 100 0 - 5.2-5.4 HB3 LEU 26 - HG2 MET 68 far 0 68 0 - 8.1-8.7 HG LEU 97 - HG2 MET 68 far 0 78 0 - 8.2-8.6 HG LEU 26 - HG2 MET 68 far 0 65 0 - 9.1-9.9 HD2 LYS 93 - HG2 MET 68 far 0 90 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (1.82, 2.43, 31.81 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 HB2 MET 11 + HG2 MET 11 OK 88 88 100 100 2.5-3.0 3.0=100 HD3 LYS 36 - HB3 PRO 33 far 5 96 5 - 3.7-5.3 HB3 LEU 72 - HG2 MET 68 far 0 92 0 - 7.0-7.2 HB3 LYS 24 - HG2 MET 11 far 0 56 0 - 7.5-22.8 HB2 LYS 93 - HG2 MET 68 far 0 85 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (2.43, 2.43, 31.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG2 MET 68 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 95 95 - 100 HG2 MET 11 + HG2 MET 11 OK 86 86 - 100 Peak 1980 from cnoeabs.peaks (2.54, 2.43, 31.81 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 68 + HG2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 13 - HG2 MET 11 far 0 82 0 - 4.3-8.3 HB2 ASP 16 - HG2 MET 11 far 0 79 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (1.91, 2.43, 31.81 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 3.3-3.3 3.3=100 HG2 PRO 12 + HG2 MET 11 OK 36 72 50 99 3.6-7.3 10666=39, 2.3/8014=32...(23) HG3 PRO 12 - HG2 MET 11 far 0 78 0 - 4.5-6.4 HB2 GLN 62 - HG2 MET 11 far 0 72 0 - 6.2-13.1 HB3 LEU 69 - HG2 MET 68 far 0 100 0 - 7.7-7.8 HB2 LYS 24 - HG2 MET 11 far 0 89 0 - 9.0-24.2 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (8.63, 2.43, 31.81 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG2 MET 68 OK 100 100 100 100 4.5-4.6 6685/2.9=89, 6686/2.9=88...(16) Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (7.07, 2.54, 31.81 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HG3 MET 68 OK 100 100 100 100 3.7-3.9 6675=95, 6674/1.8=82...(15) QE PHE 67 - HG3 MET 68 far 9 95 10 - 4.6-6.7 QD TYR 70 - HG3 MET 68 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1984 from cnoeabs.peaks (3.84, 2.54, 31.81 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HG3 MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 HA LEU 66 - HG3 MET 68 far 0 87 0 - 7.3-7.9 HA LEU 72 - HG3 MET 68 far 0 99 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 1985 from cnoeabs.peaks (1.66, 2.54, 31.81 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 HB2 LEU 95 + HG3 MET 68 OK 88 100 90 98 3.5-4.1 3.1/8427=52, ~9076=25...(32) HB VAL 71 - HG3 MET 68 far 0 100 0 - 5.6-5.9 HG LEU 97 - HG3 MET 68 far 0 78 0 - 6.9-7.3 HD2 LYS 93 - HG3 MET 68 far 0 90 0 - 7.7-11.4 HD3 LYS 93 - HG3 MET 68 far 0 97 0 - 8.7-11.3 HB3 LEU 26 - HG3 MET 68 far 0 68 0 - 9.4-9.9 HG LEU 26 - HG3 MET 68 far 0 65 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1986 from cnoeabs.peaks (1.82, 2.54, 31.81 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HB3 LEU 72 - HG3 MET 68 far 0 92 0 - 6.5-6.8 HB2 LYS 93 - HG3 MET 68 far 0 85 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (2.43, 2.54, 31.81 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HG3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG3 MET 68 far 0 60 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 1988 from cnoeabs.peaks (2.54, 2.54, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG3 MET 68 OK 100 100 - 100 Peak 1989 from cnoeabs.peaks (1.91, 2.54, 31.81 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.8-2.8 3.3=100 HB3 LEU 69 - HG3 MET 68 far 0 100 0 - 8.2-8.3 HB3 LYS 93 - HG3 MET 68 far 0 90 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (8.63, 2.54, 31.81 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG3 MET 68 OK 100 100 100 100 5.0-5.1 8466/8427=95...(15) Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (7.07, 1.91, 15.10 ppm; 4.19 A increased from 3.35 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 100 100 100 100 4.1-4.2 6676=85, 2.9/1992=81...(16) QE PHE 67 + QE MET 68 OK 93 95 100 99 3.7-4.6 2.2/8414=71...(13) QD TYR 70 - QE MET 68 far 0 97 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (3.84, 1.91, 15.10 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + QE MET 68 OK 100 100 100 100 1.9-2.1 8506/8426=43...(25) HA LEU 72 - QE MET 68 far 0 99 0 - 4.2-4.6 HA LEU 66 - QE MET 68 far 0 87 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (1.66, 1.91, 15.10 ppm; 2.72 A): 2 out of 9 assignments used, quality = 1.00: HB VAL 71 + QE MET 68 OK 95 100 100 95 2.0-2.4 2.1/8425=54, 2.1/8426=42...(16) * HB2 MET 68 + QE MET 68 OK 92 100 100 92 1.8-1.9 1965=43, 2.9/1996=39...(13) HB2 LEU 95 - QE MET 68 far 0 100 0 - 4.8-5.2 HD2 LYS 93 - QE MET 68 far 0 90 0 - 6.2-8.9 HG LEU 97 - QE MET 68 far 0 78 0 - 6.7-7.1 HD3 LYS 93 - QE MET 68 far 0 97 0 - 7.3-9.1 HG2 ARG 89 - QE MET 68 far 0 100 0 - 9.6-12.1 HG2 ARG 124 - QE MET 68 far 0 100 0 - 9.8-10.5 HB3 LEU 26 - QE MET 68 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (1.82, 1.91, 15.10 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + QE MET 68 OK 100 100 100 100 3.2-3.2 4.2=95, 1.8/1965=88...(13) HB3 LEU 72 + QE MET 68 OK 91 92 100 99 3.4-3.7 3.1/9943=64, 3.4/8454=63...(18) HB2 LYS 93 - QE MET 68 far 0 85 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (2.43, 1.91, 15.10 ppm; 3.36 A increased from 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + QE MET 68 OK 100 100 100 100 3.3-3.3 3.3=100 HG3 GLN 25 - QE MET 68 far 0 60 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (2.54, 1.91, 15.10 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.98: * HG3 MET 68 + QE MET 68 OK 98 100 100 98 2.8-2.8 3.3=75, 2.9/1965=39...(14) Violated in 0 structures by 0.00 A. Peak 1997 from cnoeabs.peaks (1.91, 1.91, 15.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 68 + QE MET 68 OK 100 100 - 100 Peak 1998 from cnoeabs.peaks (8.63, 1.91, 15.10 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QE MET 68 OK 100 100 100 100 4.3-4.4 3.6/1992=77...(16) Violated in 0 structures by 0.00 A. Peak 1999 from cnoeabs.peaks (8.63, 4.00, 58.18 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2000 from cnoeabs.peaks (4.00, 4.00, 58.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HA LEU 69 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 99 99 - 100 HA LYS 114 + HA LYS 114 OK 75 75 - 100 Peak 2001 from cnoeabs.peaks (1.38, 4.00, 58.18 ppm; 3.88 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 3.0=100 HD2 LYS 114 + HA LYS 114 OK 26 48 55 100 4.2-5.0 2.9/3777=70, 4.8=53...(31) HG LEU 116 - HA LEU 69 far 0 85 0 - 6.4-7.2 HG2 ARG 49 - HA LYS 114 far 0 75 0 - 6.9-9.6 HG LEU 116 - HA LYS 114 far 0 57 0 - 6.9-7.8 HB VAL 82 - HA LEU 69 far 0 96 0 - 8.1-8.4 HG LEU 132 - HA LYS 114 far 0 73 0 - 8.9-10.3 HB2 ARG 109 - HA LYS 114 far 0 75 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (1.90, 4.00, 58.18 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.9-2.9 3.0=100 QE MET 68 - HA LEU 69 far 0 100 0 - 4.5-4.7 HB2 PRO 118 - HA GLU 122 far 0 88 0 - 6.1-7.8 HB3 GLN 111 - HA LYS 114 far 0 73 0 - 7.0-7.8 HB2 PRO 118 - HA LYS 114 far 0 62 0 - 7.2-9.6 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 8.8-9.6 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 9.3-9.7 HB2 MET 59 - HA LEU 69 far 0 93 0 - 9.7-11.5 HB3 LEU 132 - HA LYS 114 far 0 57 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (1.86, 4.00, 58.18 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 3.7=100 HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.1-9.1 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 8.9-9.2 HB3 LEU 126 - HA GLU 122 far 0 82 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (1.17, 4.00, 58.18 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=55...(24) HB2 LEU 72 - HA LEU 69 far 0 100 0 - 4.5-4.7 HB3 LEU 108 - HA LEU 69 far 0 83 0 - 5.7-7.0 QG2 THR 92 - HA LEU 69 far 0 96 0 - 5.9-6.2 HG LEU 64 - HA LEU 69 far 0 63 0 - 6.8-7.2 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.2-7.7 QD1 LEU 26 - HA LEU 69 far 0 95 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (1.01, 4.00, 58.18 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 3.7-3.8 3.9=100 QD1 LEU 116 + HA LEU 69 OK 82 83 100 100 3.9-4.2 6709/3.6=63...(21) QG2 THR 110 - HA LYS 114 far 0 50 0 - 4.7-5.8 QD2 LEU 116 - HA LEU 69 far 0 100 0 - 6.2-6.6 HB2 LEU 116 - HA LEU 69 far 0 63 0 - 6.4-7.4 QD2 LEU 116 - HA LYS 114 far 0 75 0 - 6.7-8.0 HB2 LEU 116 - HA LYS 114 far 0 40 0 - 7.2-8.0 QD1 LEU 116 - HA LYS 114 far 0 55 0 - 7.7-8.4 QD2 LEU 69 - HA LYS 114 far 0 75 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 2006 from cnoeabs.peaks (7.49, 4.00, 58.18 ppm; 4.99 A): 1 out of 4 assignments used, quality = 1.00: * H TYR 70 + HA LEU 69 OK 100 100 100 100 3.6-3.6 3.6=100 HE ARG 49 - HA LYS 114 far 0 74 0 - 5.6-12.7 H LEU 126 - HA GLU 122 far 0 58 0 - 6.9-8.3 HE ARG 49 - HA GLU 122 far 0 99 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (8.57, 4.00, 58.18 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 72 + HA LEU 69 OK 100 100 100 100 3.7-3.8 3.0/6753=73, 6736=70...(18) H CYS 121 + HA GLU 122 OK 66 68 100 97 5.0-5.4 ~7514=47, ~7513=46...(7) H CYS 121 - HA LYS 114 far 0 46 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2008 from cnoeabs.peaks (1.17, 4.00, 58.18 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=55...(24) ! HB2 LEU 72 - HA LEU 69 far 0 100 0 - 4.5-4.7 HB3 LEU 108 - HA LEU 69 far 0 83 0 - 5.7-7.0 QG2 THR 92 - HA LEU 69 far 0 96 0 - 5.9-6.2 HG LEU 64 - HA LEU 69 far 0 63 0 - 6.8-7.2 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.2-7.7 QD1 LEU 26 - HA LEU 69 far 0 95 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (1.81, 4.00, 58.18 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.98: * HB3 LEU 72 + HA LEU 69 OK 96 100 100 96 3.3-3.4 8535/11533=36...(17) HB3 MET 68 + HA LEU 69 OK 54 92 60 98 4.4-4.5 6686/2.9=52, ~6685=37...(19) HG LEU 72 - HA LEU 69 far 0 73 0 - 5.4-5.5 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 6.5-7.4 HG2 PRO 57 - HA LYS 114 far 0 46 0 - 7.7-9.1 HG2 PRO 57 - HA LEU 69 far 0 71 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (3.82, 1.38, 41.39 ppm; 5.47 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.2-2.6 1881/1.8=99, 8462/3.2=89...(16) HA MET 68 + HB2 LEU 69 OK 87 87 100 100 5.5-5.5 3.6/6691=91, ~8441=43...(16) HA LEU 72 - HB2 LEU 69 far 0 71 0 - 8.5-8.5 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (8.63, 1.38, 41.39 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.0-2.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (4.00, 1.38, 41.39 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.8-2.8 3.0=100 HA MET 113 - HB2 LEU 69 far 0 100 0 - 8.9-9.7 HB THR 107 - HB2 LEU 69 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (1.38, 1.38, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 69 + HB2 LEU 69 OK 100 100 - 100 Peak 2014 from cnoeabs.peaks (1.90, 1.38, 41.39 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + HB2 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 - HB2 LEU 69 far 0 100 0 - 5.8-6.0 HB3 GLN 111 - HB2 LEU 69 far 0 99 0 - 6.7-7.5 HB2 MET 59 - HB2 LEU 69 far 0 93 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (1.86, 1.38, 41.39 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HB2 LEU 69 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (1.17, 1.38, 41.39 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.5-2.5 3.2=100 HG LEU 64 + HB2 LEU 69 OK 47 63 75 100 4.5-4.9 2.1/10625=57, ~11015=45...(19) HB3 LEU 108 - HB2 LEU 69 far 0 83 0 - 6.2-7.6 QD1 LEU 26 - HB2 LEU 69 far 0 95 0 - 6.3-7.0 QG2 THR 92 - HB2 LEU 69 far 0 96 0 - 6.6-7.0 HB2 LEU 72 - HB2 LEU 69 far 0 100 0 - 7.3-7.5 HG2 LYS 76 - HB2 LEU 69 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (1.01, 1.38, 41.39 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.1-2.2 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 83 83 100 100 2.2-2.9 6709/4.6=42, ~9378=38...(32) QD2 LEU 116 - HB2 LEU 69 far 0 100 0 - 4.4-5.0 HB2 LEU 116 - HB2 LEU 69 far 0 63 0 - 5.1-6.3 HB2 LEU 39 - HB2 LEU 69 far 0 60 0 - 9.0-10.3 QG2 THR 110 - HB2 LEU 69 far 0 76 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (3.82, 1.90, 41.39 ppm; 6.27 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 3.2-3.7 1881=100, 8462/3.2=98...(16) HA MET 68 + HB3 LEU 69 OK 87 87 100 100 6.2-6.3 ~8441=57, 10203/6706=56...(15) HA LEU 72 - HB3 LEU 69 far 0 71 0 - 8.0-8.1 HD2 PRO 118 - HB3 LEU 69 far 0 100 0 - 9.1-9.9 HA THR 110 - HB3 LEU 69 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2020 from cnoeabs.peaks (8.63, 1.90, 41.39 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 LEU 69 OK 100 100 100 100 3.2-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (4.00, 1.90, 41.39 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.9-2.9 3.0=100 HA MET 113 - HB3 LEU 69 far 0 100 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (1.38, 1.90, 41.39 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 + HB3 LEU 69 OK 85 85 100 100 3.6-4.3 2.1/10229=42, ~10228=41...(28) HB VAL 82 - HB3 LEU 69 far 0 96 0 - 8.5-9.0 HB2 ARG 109 - HB3 LEU 69 far 0 100 0 - 9.7-10.8 HB3 LEU 39 - HB3 LEU 69 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2023 from cnoeabs.peaks (1.90, 1.90, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 69 + HB3 LEU 69 OK 100 100 - 100 Peak 2024 from cnoeabs.peaks (1.86, 1.90, 41.39 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (1.17, 1.90, 41.39 ppm; 4.87 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HB3 LEU 69 OK 100 100 100 100 3.2-3.2 3.2=100 HG LEU 64 - HB3 LEU 69 far 0 63 0 - 5.6-6.3 HB3 LEU 108 - HB3 LEU 69 far 0 83 0 - 6.0-7.3 HB2 LEU 72 - HB3 LEU 69 far 0 100 0 - 7.0-7.2 QG2 THR 92 - HB3 LEU 69 far 0 96 0 - 7.2-7.5 QD1 LEU 26 - HB3 LEU 69 far 0 95 0 - 7.3-8.0 HG2 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (1.01, 1.90, 41.39 ppm; 4.27 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.5-2.6 3.2=100 QD2 LEU 116 + HB3 LEU 69 OK 100 100 100 100 4.1-4.4 9403/6706=44, 9378=42...(36) QD1 LEU 116 + HB3 LEU 69 OK 83 83 100 100 1.7-1.9 6709/6706=63...(31) HB2 LEU 116 + HB3 LEU 69 OK 62 63 100 99 3.7-4.8 3.1/10229=32...(32) QG2 THR 110 - HB3 LEU 69 far 0 76 0 - 9.3-10.5 HB2 LEU 39 - HB3 LEU 69 far 0 60 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (4.00, 1.86, 26.80 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HG LEU 69 OK 100 100 100 100 2.8-2.8 3.7=100 HA MET 113 - HG LEU 69 far 0 100 0 - 7.6-8.3 HB THR 107 - HG LEU 69 far 0 85 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (1.38, 1.86, 26.80 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 116 + HG LEU 69 OK 64 85 75 100 5.0-6.0 ~10228=65, ~10296=64...(25) HB VAL 82 - HG LEU 69 far 0 96 0 - 7.0-7.3 HB2 ARG 109 - HG LEU 69 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (1.90, 1.86, 26.80 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 GLN 111 - HG LEU 69 far 0 99 0 - 6.4-7.4 QE MET 68 - HG LEU 69 far 0 100 0 - 6.8-7.1 HG13 ILE 83 - HG LEU 69 far 0 98 0 - 8.2-9.0 HB2 MET 59 - HG LEU 69 far 0 93 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (1.86, 1.86, 26.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HG LEU 69 OK 100 100 - 100 Peak 2033 from cnoeabs.peaks (1.17, 1.86, 26.80 ppm; 4.28 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 108 + HG LEU 69 OK 58 83 70 100 3.7-5.0 ~8477=44, ~8477=44...(27) QG2 THR 92 - HG LEU 69 far 0 96 0 - 5.6-5.9 HG LEU 64 - HG LEU 69 far 0 63 0 - 5.9-6.5 HB2 LEU 72 - HG LEU 69 far 0 100 0 - 6.3-6.5 HG2 LYS 76 - HG LEU 69 far 0 100 0 - 8.2-8.9 QD1 LEU 26 - HG LEU 69 far 0 95 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (1.01, 1.86, 26.80 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 69 OK 83 83 100 100 3.3-3.6 10228/2.1=47...(33) HB2 LEU 116 - HG LEU 69 far 0 63 0 - 4.8-6.0 QD2 LEU 116 - HG LEU 69 far 0 100 0 - 5.8-6.2 QG2 THR 110 - HG LEU 69 far 0 76 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 2036 from cnoeabs.peaks (8.63, 1.17, 23.77 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.8-2.9 6694=100, 2.9/2037=73...(20) Violated in 0 structures by 0.00 A. Peak 2037 from cnoeabs.peaks (4.00, 1.17, 23.77 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 69 + QD1 LEU 69 OK 99 100 100 99 1.8-2.0 2008=67, 2.9/6694=42...(22) HB THR 107 - QD1 LEU 69 far 0 85 0 - 6.2-6.7 HA MET 113 - QD1 LEU 69 far 0 100 0 - 8.3-8.9 HA VAL 63 - QD1 LEU 69 far 0 63 0 - 8.4-8.7 HB2 SER 103 - QD1 LEU 69 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2038 from cnoeabs.peaks (1.38, 1.17, 23.77 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.5-2.5 3.2=100 HG LEU 116 - QD1 LEU 69 far 0 85 0 - 5.6-6.3 HB VAL 82 - QD1 LEU 69 far 0 96 0 - 6.8-7.1 HB2 ARG 109 - QD1 LEU 69 far 0 100 0 - 7.4-8.2 HB2 ARG 35 - QD1 LEU 69 far 0 81 0 - 9.7-12.0 HD2 LYS 114 - QD1 LEU 69 far 0 73 0 - 9.7-11.7 HB3 LEU 39 - QD1 LEU 69 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2039 from cnoeabs.peaks (1.90, 1.17, 23.77 ppm; 3.54 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 69 + QD1 LEU 69 OK 100 100 100 100 3.2-3.2 3.2=100 QE MET 68 - QD1 LEU 69 far 0 100 0 - 4.7-4.8 HB3 GLN 111 - QD1 LEU 69 far 0 99 0 - 5.9-6.6 HB2 MET 59 - QD1 LEU 69 far 0 93 0 - 5.9-7.4 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.5-7.7 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.0-8.5 HG13 ILE 83 - QD1 LEU 69 far 0 98 0 - 8.0-8.9 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 8.5-8.9 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2040 from cnoeabs.peaks (1.86, 1.17, 23.77 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 93 - QD1 LEU 69 far 0 89 0 - 7.4-7.6 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (1.17, 1.17, 23.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 69 + QD1 LEU 69 OK 100 100 - 100 Peak 2042 from cnoeabs.peaks (1.01, 1.17, 23.77 ppm; 2.68 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 116 - QD1 LEU 69 far 0 83 0 - 3.8-4.1 QD2 LEU 116 - QD1 LEU 69 far 0 100 0 - 5.8-6.1 HB2 LEU 116 - QD1 LEU 69 far 0 63 0 - 5.8-6.9 QG2 THR 110 - QD1 LEU 69 far 0 76 0 - 7.7-8.8 HB2 LEU 39 - QD1 LEU 69 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (8.63, 1.01, 26.03 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.8-3.9 6694/2.1=81, 6691/3.2=68...(16) H ILE 56 - QD2 LEU 69 far 0 68 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (4.00, 1.01, 26.03 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.7-3.8 3.9=100 HB THR 107 - QD2 LEU 69 far 0 85 0 - 5.9-6.4 HA MET 113 - QD2 LEU 69 far 0 100 0 - 6.3-6.7 HA VAL 63 - QD2 LEU 69 far 0 63 0 - 7.8-8.1 HA LYS 114 - QD2 LEU 69 far 0 100 0 - 8.0-8.5 HB2 SER 103 - QD2 LEU 69 far 0 93 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (1.38, 1.01, 26.03 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.2 3.2=100 HG LEU 116 + QD2 LEU 69 OK 79 85 95 98 3.3-4.1 ~10228=32, ~10296=31...(30) HB2 ARG 109 - QD2 LEU 69 far 0 100 0 - 6.8-7.5 HD2 LYS 114 - QD2 LEU 69 far 0 73 0 - 7.4-9.3 HB VAL 82 - QD2 LEU 69 far 0 96 0 - 7.5-7.8 HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2047 from cnoeabs.peaks (1.90, 1.01, 26.03 ppm; 3.55 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.5-2.6 3.2=100 HB3 GLN 111 + QD2 LEU 69 OK 57 99 75 77 3.7-4.4 11014/10624=34...(7) HB2 MET 59 - QD2 LEU 69 far 0 93 0 - 5.7-7.2 QE MET 68 - QD2 LEU 69 far 0 100 0 - 6.5-6.6 HG13 ILE 83 - QD2 LEU 69 far 0 98 0 - 7.9-8.6 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 8.7-9.4 HB3 LYS 93 - QD2 LEU 69 far 0 93 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 2048 from cnoeabs.peaks (1.86, 1.01, 26.03 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 76 - QD2 LEU 69 far 0 100 0 - 9.2-10.0 HB2 LYS 93 - QD2 LEU 69 far 0 89 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (1.17, 1.01, 26.03 ppm; 2.84 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-2.0 2.1=100 HG LEU 64 + QD2 LEU 69 OK 54 63 95 91 2.8-3.5 2.1/8478=52...(15) HB3 LEU 108 - QD2 LEU 69 far 4 83 5 - 3.4-4.4 QG2 THR 92 - QD2 LEU 69 far 0 96 0 - 4.5-5.0 QD1 LEU 26 - QD2 LEU 69 far 0 95 0 - 5.9-6.4 HB2 LEU 72 - QD2 LEU 69 far 0 100 0 - 7.1-7.3 HG2 LYS 76 - QD2 LEU 69 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2050 from cnoeabs.peaks (1.01, 1.01, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 69 + QD2 LEU 69 OK 100 100 - 100 Peak 2052 from cnoeabs.peaks (7.49, 4.33, 62.26 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HA TYR 70 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 126 - HA TYR 70 far 0 60 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (4.33, 4.33, 62.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HA TYR 70 OK 100 100 - 100 Peak 2054 from cnoeabs.peaks (3.15, 4.33, 62.26 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 79 - HA TYR 70 far 0 73 0 - 6.2-6.6 HA LEU 39 - HA TYR 70 far 0 99 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2055 from cnoeabs.peaks (2.73, 4.33, 62.26 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 GLU 120 - HA TYR 70 far 5 100 5 - 4.3-7.7 HG3 MET 113 - HA TYR 70 far 0 83 0 - 9.0-11.8 HB2 PHE 38 - HA TYR 70 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (8.30, 4.33, 62.26 ppm; 5.62 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + HA TYR 70 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2059 from cnoeabs.peaks (8.00, 4.33, 62.26 ppm; 6.08 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA TYR 70 OK 100 100 100 100 3.9-4.2 6754=100, 6765/2060=89...(13) Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (2.12, 4.33, 62.26 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 73 + HA TYR 70 OK 100 100 100 100 2.5-2.7 6765/6754=65...(13) HB2 GLU 75 - HA TYR 70 far 0 100 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (7.49, 3.15, 38.83 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.5-3.3 3.6=100 H LEU 126 - HB2 TYR 70 far 0 60 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (4.33, 3.15, 38.83 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASP 65 - HB2 TYR 70 far 0 60 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (3.15, 3.15, 38.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HB2 TYR 70 OK 100 100 - 100 Peak 2065 from cnoeabs.peaks (2.73, 3.15, 38.83 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 70 + HB2 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HB2 TYR 70 far 0 100 0 - 6.1-8.7 HB2 PHE 38 - HB2 TYR 70 far 0 100 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (7.08, 3.15, 38.83 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.5-2.8 2.6=100 H MET 68 - HB2 TYR 70 far 0 97 0 - 5.6-6.7 QE PHE 67 - HB2 TYR 70 far 0 73 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 2068 from cnoeabs.peaks (8.30, 3.15, 38.83 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB2 TYR 70 OK 100 100 100 100 2.8-3.3 4.4=100 H LEU 39 - HB2 TYR 70 far 0 68 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2070 from cnoeabs.peaks (7.49, 2.73, 38.83 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.1-2.5 3.6=100 H TYR 70 - HB2 PHE 38 far 0 74 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2071 from cnoeabs.peaks (4.33, 2.73, 38.83 ppm; 6.69 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HA ASP 65 - HB3 TYR 70 far 0 60 0 - 8.5-9.3 HA TYR 70 - HB2 PHE 38 far 0 74 0 - 9.5-10.1 HA ASP 65 - HB2 PHE 38 far 0 37 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (3.15, 2.73, 38.83 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 39 + HB2 PHE 38 OK 69 72 100 97 4.6-4.7 2.9/6258=69, ~6259=44...(11) HB2 TYR 70 - HB2 PHE 38 far 0 74 0 - 6.5-7.4 HA LEU 39 - HB3 TYR 70 far 0 99 0 - 6.7-7.4 HA LEU 79 - HB3 TYR 70 far 0 73 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (2.73, 2.73, 38.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 70 + HB3 TYR 70 OK 100 100 - 100 HB2 PHE 38 + HB2 PHE 38 OK 74 74 - 100 Peak 2076 from cnoeabs.peaks (8.30, 2.73, 38.83 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 71 + HB3 TYR 70 OK 100 100 100 100 3.4-4.0 4.4=100 H LEU 39 + HB2 PHE 38 OK 43 43 100 100 2.5-2.8 4.4=100 H VAL 71 - HB2 PHE 38 far 0 74 0 - 8.0-8.6 H LEU 39 - HB3 TYR 70 far 0 68 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 2077 from cnoeabs.peaks (8.30, 2.97, 66.88 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + HA VAL 71 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2078 from cnoeabs.peaks (2.97, 2.97, 66.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HA VAL 71 OK 100 100 - 100 HA VAL 82 + HA VAL 82 OK 57 57 - 100 Peak 2079 from cnoeabs.peaks (1.67, 2.97, 66.88 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 71 + HA VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 124 - HA VAL 71 far 0 100 0 - 5.8-6.7 HB2 MET 68 - HA VAL 71 far 0 100 0 - 7.0-7.1 HG2 ARG 89 - HA VAL 82 far 0 61 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 2080 from cnoeabs.peaks (0.24, 2.97, 66.88 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HA VAL 71 OK 100 100 100 100 2.4-2.4 2093=100, 2.1/2081=60...(22) Violated in 0 structures by 0.00 A. Peak 2081 from cnoeabs.peaks (0.58, 2.97, 66.88 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 71 + HA VAL 71 OK 100 100 100 100 2.4-2.5 2099=94, 2.1/2093=69...(23) QD1 LEU 132 - HA VAL 82 far 0 60 0 - 7.6-7.8 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (8.57, 2.97, 66.88 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA VAL 71 OK 100 100 100 100 3.6-3.6 3.6=100 H LYS 85 + HA VAL 82 OK 59 59 100 100 3.3-3.6 6949=94, 9982/2.4=67...(20) Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (8.22, 2.97, 66.88 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HA VAL 71 OK 100 100 100 100 3.8-4.0 6772=100, 8610/8503=78...(17) H THR 74 - HA VAL 82 far 0 61 0 - 8.4-8.7 H ARG 124 - HA VAL 71 far 0 98 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (3.71, 2.97, 66.88 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 4.9-5.1 2190=100, 2.1/8496=100...(10) HA ILE 91 - HA VAL 71 far 0 93 0 - 7.9-8.3 HA ILE 91 - HA VAL 82 far 0 52 0 - 8.2-8.6 HA ILE 136 - HA VAL 82 far 0 58 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (3.84, 1.67, 31.76 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 2.4-2.6 8506/2.1=78, 8438/2.1=62...(10) HA LEU 72 - HB VAL 71 far 0 99 0 - 4.2-4.4 HA ALA 104 - HB2 PRO 57 far 0 71 0 - 7.5-8.7 HA LEU 66 - HB2 PRO 57 far 0 56 0 - 7.8-8.7 HA LEU 66 - HB VAL 71 far 0 87 0 - 7.9-8.2 HA THR 110 - HB2 PRO 57 far 0 36 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (8.30, 1.67, 31.76 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + HB VAL 71 OK 100 100 100 100 2.4-2.5 6729=100, 2092/2.1=87...(23) H LEU 64 - HB2 PRO 57 far 0 69 0 - 4.4-4.9 H GLY 143 - HB2 ARG 145 far 0 29 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 2087 from cnoeabs.peaks (2.97, 1.67, 31.76 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 71 + HB VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 67 - HB VAL 71 far 0 83 0 - 6.2-6.8 HB2 PHE 106 - HB2 ARG 145 far 0 41 0 - 6.5-20.3 HB2 ASP 30 - HB VAL 71 far 0 99 0 - 7.6-8.6 HB2 TYR 115 - HB2 PRO 57 far 0 51 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (1.67, 1.67, 31.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 71 + HB VAL 71 OK 100 100 - 100 HB2 PRO 57 + HB2 PRO 57 OK 59 59 - 100 HB2 ARG 145 + HB2 ARG 145 OK 56 56 - 100 Peak 2089 from cnoeabs.peaks (0.24, 1.67, 31.76 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2090 from cnoeabs.peaks (0.58, 1.67, 31.76 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB2 PRO 57 far 0 70 0 - 4.9-6.2 QD1 ILE 56 - HB2 PRO 57 far 0 60 0 - 5.5-7.5 QD1 ILE 58 - HB2 PRO 57 far 0 45 0 - 5.5-6.3 QG2 ILE 58 - HB2 PRO 57 far 0 71 0 - 6.1-6.2 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2091 from cnoeabs.peaks (8.57, 1.67, 31.76 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB VAL 71 OK 100 100 100 100 2.1-2.2 6741=100, 2103/2.1=72...(28) Violated in 0 structures by 0.00 A. Peak 2092 from cnoeabs.peaks (8.30, 0.24, 22.24 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.2-2.4 6730=99, 6729/2.1=50...(27) H LEU 39 - QG2 VAL 71 far 0 68 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 2093 from cnoeabs.peaks (2.97, 0.24, 22.24 ppm; 2.78 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.4-2.4 2080=80, 2081/2.1=52...(21) HB3 PHE 67 - QG2 VAL 71 far 0 83 0 - 4.3-4.9 HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 5.5-6.4 HB2 TYR 115 - QG2 VAL 71 far 0 81 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2094 from cnoeabs.peaks (1.67, 0.24, 22.24 ppm; 2.85 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG2 VAL 71 far 0 100 0 - 4.6-4.8 HG2 ARG 124 - QG2 VAL 71 far 0 100 0 - 6.7-7.5 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (0.24, 0.24, 22.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG2 VAL 71 OK 100 100 - 100 Peak 2096 from cnoeabs.peaks (0.58, 0.24, 22.24 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 7.1-7.4 QD1 ILE 56 - QG2 VAL 71 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (8.57, 0.24, 22.24 ppm; 3.85 A increased from 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.7-3.8 6742=94, 2103/2.1=78...(32) H ASP 40 - QG2 VAL 71 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2098 from cnoeabs.peaks (8.30, 0.58, 20.44 ppm; 3.90 A increased from 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.7-3.8 6731=100, 2092/2.1=94...(26) H LEU 39 - QG1 VAL 71 far 0 68 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2099 from cnoeabs.peaks (2.97, 0.58, 20.44 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.4-2.5 2081=100, 2093/2.1=72...(23) HB2 ASP 30 - QG1 VAL 71 far 0 99 0 - 6.3-7.2 HB3 PHE 67 - QG1 VAL 71 far 0 83 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (1.67, 0.58, 20.44 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG1 VAL 71 far 0 100 0 - 4.9-5.1 HG2 ARG 124 - QG1 VAL 71 far 0 100 0 - 7.0-7.9 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 8.1-8.5 HD2 LYS 93 - QG1 VAL 71 far 0 96 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (0.24, 0.58, 20.44 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (0.58, 0.58, 20.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 71 + QG1 VAL 71 OK 100 100 - 100 Peak 2103 from cnoeabs.peaks (8.57, 0.58, 20.44 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + QG1 VAL 71 OK 100 100 100 100 2.9-3.0 6743=99, 6741/2.1=67...(31) Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (8.57, 3.85, 57.42 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HA LEU 72 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (3.85, 3.85, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 72 + HA LEU 72 OK 100 100 - 100 Peak 2106 from cnoeabs.peaks (1.17, 3.85, 57.42 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.6-2.7 3.0=100 HG2 LYS 76 + HA LEU 72 OK 88 100 100 88 3.6-3.9 8979/8990=38...(11) QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.4-6.5 QG2 THR 92 - HA LEU 72 far 0 96 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (1.81, 3.85, 57.42 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 72 + HA LEU 72 OK 73 73 100 100 3.6-3.7 3.7=100 HB3 MET 68 - HA LEU 72 far 0 92 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (1.78, 3.85, 57.42 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HA LEU 72 OK 100 100 100 100 3.6-3.7 3.7=100 HB3 LEU 72 + HA LEU 72 OK 73 73 100 100 2.9-3.0 3.0=100 HG LEU 95 - HA LEU 72 far 0 68 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (0.76, 3.85, 57.42 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-2.8 2142=82, 2141/2.9=54...(27) QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.8-1.9 3.8=66, 2.1/2142=63...(32) QG2 VAL 73 - HA LEU 72 far 0 99 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 90 0 - 5.7-6.0 QG2 THR 74 - HA LEU 72 far 0 78 0 - 5.9-6.0 QD2 LEU 126 - HA LEU 72 far 0 60 0 - 7.9-8.4 QD1 LEU 108 - HA LEU 72 far 0 92 0 - 8.1-8.6 QD1 LEU 79 - HA LEU 72 far 0 83 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (0.76, 3.85, 57.42 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.8-1.9 3.8=66, 2.1/2142=63...(32) QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-2.8 2142=81, 2141/2.9=54...(27) QG2 VAL 73 - HA LEU 72 far 0 100 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 83 0 - 5.7-6.0 QG2 THR 74 - HA LEU 72 far 0 68 0 - 5.9-6.0 QD1 LEU 108 - HA LEU 72 far 0 97 0 - 8.1-8.6 QD2 LEU 108 - HA LEU 72 far 0 65 0 - 8.3-9.9 QD1 LEU 79 - HA LEU 72 far 0 73 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (8.00, 3.85, 57.42 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA LEU 72 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2112 from cnoeabs.peaks (8.41, 3.85, 57.42 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA LEU 72 OK 100 100 100 100 3.1-3.3 6787=100, 6795/2113=80...(15) Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (2.12, 3.85, 57.42 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 2.7-3.0 1.8/2216=85...(16) HB VAL 73 - HA LEU 72 far 0 100 0 - 5.7-5.7 HG2 GLU 81 - HA LEU 72 far 0 85 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.98, 3.85, 57.42 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HA LEU 72 OK 100 100 100 100 3.9-4.1 2216=100, 1.8/2113=80...(17) HB3 GLU 90 - HA LEU 72 far 0 60 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 2116 from cnoeabs.peaks (8.57, 1.17, 42.88 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.4-3.5 3.4=100 Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (3.85, 1.17, 42.88 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.6-2.7 3.0=100 HA MET 68 - HB2 LEU 72 far 0 99 0 - 6.6-6.8 HA LEU 66 - HB2 LEU 72 far 0 71 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (1.17, 1.17, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 72 + HB2 LEU 72 OK 100 100 - 100 Peak 2119 from cnoeabs.peaks (1.81, 1.17, 42.88 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 + HB2 LEU 72 OK 73 73 100 100 2.3-2.4 3.0=100 HB3 MET 68 - HB2 LEU 72 far 0 92 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (1.78, 1.17, 42.88 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 72 + HB2 LEU 72 OK 73 73 100 100 1.8-1.8 1.8=100 HG LEU 95 - HB2 LEU 72 far 0 68 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (0.76, 1.17, 42.88 ppm; 3.79 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.5 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 96 99 100 97 3.9-4.1 2179/6759=59...(16) QD2 LEU 95 - HB2 LEU 72 far 0 90 0 - 4.4-4.7 QD1 LEU 108 - HB2 LEU 72 far 0 92 0 - 5.9-6.4 QG2 THR 74 - HB2 LEU 72 far 0 78 0 - 6.7-6.9 QD1 LEU 79 - HB2 LEU 72 far 0 83 0 - 7.6-8.2 QD2 LEU 126 - HB2 LEU 72 far 0 60 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (0.76, 1.17, 42.88 ppm; 3.79 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.5 3.1=100 QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 97 100 100 97 3.9-4.1 2179/6759=60...(16) QD2 LEU 95 - HB2 LEU 72 far 0 83 0 - 4.4-4.7 QD1 LEU 108 - HB2 LEU 72 far 0 97 0 - 5.9-6.4 QD2 LEU 108 - HB2 LEU 72 far 0 65 0 - 6.3-7.9 QG2 THR 74 - HB2 LEU 72 far 0 68 0 - 6.7-6.9 QD1 LEU 79 - HB2 LEU 72 far 0 73 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (8.57, 1.81, 42.88 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-2.2 3.4=100 Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (3.85, 1.81, 42.88 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HA MET 68 + HB3 LEU 72 OK 98 99 100 99 4.9-5.1 9874/3.4=64...(14) HA LEU 66 - HB3 LEU 72 far 0 71 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (1.17, 1.81, 42.88 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB3 LEU 72 OK 91 100 100 91 4.0-4.1 2037/2009=35...(14) HG2 LYS 76 - HB3 LEU 72 far 0 100 0 - 4.7-5.4 QG2 THR 92 - HB3 LEU 72 far 0 96 0 - 6.7-6.8 HB3 LEU 108 - HB3 LEU 72 far 0 83 0 - 7.6-8.8 HG LEU 64 - HB3 LEU 72 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2128 from cnoeabs.peaks (1.81, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 72 + HB3 LEU 72 OK 100 100 - 100 Peak 2129 from cnoeabs.peaks (1.78, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 LEU 72 + HB3 LEU 72 OK 73 73 - 100 Reference assignment not found: HG LEU 72 - HB3 LEU 72 Peak 2130 from cnoeabs.peaks (0.76, 1.81, 42.88 ppm; 3.96 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-2.3 3.2=100 QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 98 99 100 99 3.8-4.0 2179/6760=55...(16) QD2 LEU 95 + HB3 LEU 72 OK 69 90 100 77 3.4-3.6 8468/2009=18...(16) QD1 LEU 108 - HB3 LEU 72 far 0 92 0 - 5.9-6.5 QG2 THR 74 - HB3 LEU 72 far 0 78 0 - 6.4-6.6 QD1 LEU 79 - HB3 LEU 72 far 0 83 0 - 7.9-8.4 QD2 LEU 126 - HB3 LEU 72 far 0 60 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (0.76, 1.81, 42.88 ppm; 3.96 A): 4 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-2.3 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 99 100 100 99 3.8-4.0 2179/6760=56...(16) QD2 LEU 95 + HB3 LEU 72 OK 63 83 100 75 3.4-3.6 8468/2009=16...(16) QD2 LEU 108 - HB3 LEU 72 far 0 65 0 - 5.9-7.6 QD1 LEU 108 - HB3 LEU 72 far 0 97 0 - 5.9-6.5 QG2 THR 74 - HB3 LEU 72 far 0 68 0 - 6.4-6.6 QD1 LEU 79 - HB3 LEU 72 far 0 73 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (8.57, 1.78, 27.00 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HG LEU 72 OK 100 100 100 100 4.1-4.2 2141/2.1=99, 2149/2.1=93...(40) H ASP 40 + HG LEU 39 OK 56 56 100 100 4.1-4.3 6279/3.0=83, 6282/2.1=74...(10) Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (3.85, 1.78, 27.00 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 3.6-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 99 99 100 99 6.1-6.5 9874/5.3=80...(10) HA LYS 36 + HG LEU 39 OK 41 41 100 100 4.3-4.6 9790/2.1=92...(17) HA LEU 66 + HG LEU 39 OK 34 34 100 100 6.8-7.1 8117/2.1=88, ~11496=88...(17) HA MET 68 - HG LEU 39 far 0 55 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.17, 1.78, 27.00 ppm; 4.43 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.3-2.4 3.0=100 QD1 LEU 26 + HG LEU 39 OK 50 50 100 100 3.9-4.7 10907/2.1=71, ~8121=62...(22) HG2 LYS 76 - HG LEU 72 far 5 100 5 - 5.0-5.7 QD1 LEU 69 - HG LEU 72 far 0 100 0 - 5.2-5.5 QG2 THR 92 - HG LEU 72 far 0 96 0 - 6.5-6.7 HB3 LEU 108 - HG LEU 72 far 0 83 0 - 8.9-9.9 HG LEU 64 - HG LEU 39 far 0 29 0 - 8.9-9.6 QD1 LEU 69 - HG LEU 39 far 0 57 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2136 from cnoeabs.peaks (1.81, 1.78, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HG LEU 72 + HG LEU 72 OK 73 73 - 100 Reference assignment not found: HB3 LEU 72 - HG LEU 72 Peak 2137 from cnoeabs.peaks (1.78, 1.78, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 72 + HG LEU 72 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 51 51 - 100 Peak 2138 from cnoeabs.peaks (0.76, 1.78, 27.00 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 - HG LEU 72 far 5 90 5 - 3.8-4.2 QG2 VAL 73 - HG LEU 72 far 0 99 0 - 5.6-5.7 QD1 LEU 108 - HG LEU 72 far 0 92 0 - 6.4-6.8 QG2 THR 74 - HG LEU 72 far 0 78 0 - 8.3-8.5 QD2 LEU 95 - HG LEU 39 far 0 46 0 - 8.3-8.7 QD1 LEU 79 - HG LEU 72 far 0 83 0 - 9.4-9.9 QD2 LEU 72 - HG LEU 39 far 0 57 0 - 9.7-10.2 QG2 THR 74 - HG LEU 39 far 0 38 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (0.76, 1.78, 27.00 ppm; 3.73 A): 3 out of 11 assignments used, quality = 1.00: * QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 36 83 100 44 3.8-4.2 8970/8972=14...(8) QG2 VAL 73 - HG LEU 72 far 0 100 0 - 5.6-5.7 QD1 LEU 108 - HG LEU 72 far 0 97 0 - 6.4-6.8 QD2 LEU 108 - HG LEU 72 far 0 65 0 - 6.5-7.9 QG2 THR 74 - HG LEU 72 far 0 68 0 - 8.3-8.5 QD2 LEU 95 - HG LEU 39 far 0 41 0 - 8.3-8.7 QD1 LEU 79 - HG LEU 72 far 0 73 0 - 9.4-9.9 QD2 LEU 72 - HG LEU 39 far 0 57 0 - 9.7-10.2 QG2 THR 74 - HG LEU 39 far 0 32 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2140 from cnoeabs.peaks (8.00, 1.78, 27.00 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HG LEU 72 OK 100 100 100 100 4.9-5.1 6759/3.0=93, 6761/3.0=89...(22) Violated in 0 structures by 0.00 A. Peak 2141 from cnoeabs.peaks (8.57, 0.76, 22.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.4 2141=70, 2149/2.1=50...(36) H LEU 72 - QD2 LEU 95 far 0 45 0 - 4.3-4.5 Violated in 0 structures by 0.00 A. Peak 2142 from cnoeabs.peaks (3.85, 0.76, 22.25 ppm; 2.79 A increased from 2.62 A): 2 out of 7 assignments used, quality = 0.98: * HA LEU 72 + QD2 LEU 72 OK 98 100 100 98 2.7-2.8 2142=44, 2.9/2141=39...(27) HA MET 68 + QD2 LEU 72 OK 22 99 25 89 3.3-3.7 2142=34, 8506/8516=24...(14) HA MET 68 - QD2 LEU 95 far 0 43 0 - 3.7-3.8 HA LEU 66 - QD2 LEU 95 far 0 26 0 - 4.7-5.0 HA LEU 72 - QD2 LEU 95 far 0 45 0 - 5.7-6.0 HA LEU 66 - QD2 LEU 72 far 0 71 0 - 7.6-8.0 HA ALA 104 - QD2 LEU 95 far 0 42 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (1.17, 0.76, 22.25 ppm; 2.88 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 72 + QD2 LEU 72 OK 99 100 100 99 3.2-3.2 3.2=74, 3.0/2142=38...(38) QD1 LEU 69 + QD2 LEU 95 OK 44 45 100 98 1.8-2.1 2143=28, 9074/2.1=28...(39) QG2 THR 92 - QD2 LEU 95 far 0 40 0 - 4.2-4.6 HB2 LEU 72 - QD2 LEU 95 far 0 45 0 - 4.4-4.7 QD1 LEU 69 - QD2 LEU 72 far 0 100 0 - 4.5-4.8 HG2 LYS 76 - QD2 LEU 72 far 0 100 0 - 5.3-5.7 HG LEU 64 - QD2 LEU 95 far 0 22 0 - 5.3-5.6 HB3 LEU 108 - QD2 LEU 95 far 0 32 0 - 5.7-7.0 QG2 THR 92 - QD2 LEU 72 far 0 96 0 - 6.4-6.7 QD1 LEU 26 - QD2 LEU 95 far 0 39 0 - 6.9-7.2 HG2 LYS 76 - QD2 LEU 95 far 0 45 0 - 7.3-8.0 HB3 LEU 108 - QD2 LEU 72 far 0 83 0 - 8.3-9.4 HG LEU 64 - QD2 LEU 72 far 0 63 0 - 9.1-9.5 QD1 LEU 26 - QD2 LEU 72 far 0 95 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (1.81, 0.76, 22.25 ppm; 3.08 A): 4 out of 7 assignments used, quality = 1.00: * HB3 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.3 3.2=90, 1.8/2143=51...(37) HG LEU 72 + QD2 LEU 72 OK 73 73 100 100 2.1-2.1 2.1=100 HB3 MET 68 + QD2 LEU 95 OK 36 37 100 97 1.8-1.9 2.9/8427=45, 2.9/8428=36...(20) HB3 LEU 72 + QD2 LEU 95 OK 25 45 100 56 3.4-3.6 2009/8468=11, 2130=10...(14) HG LEU 72 - QD2 LEU 95 far 0 27 0 - 3.8-4.2 HB3 MET 68 - QD2 LEU 72 far 0 92 0 - 4.2-4.5 HG2 PRO 57 - QD2 LEU 95 far 0 26 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (1.78, 0.76, 22.25 ppm; 2.53 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 72 OK 71 73 100 97 2.1-2.3 3.2=50, 1.8/2143=36...(33) HG LEU 95 + QD2 LEU 95 OK 25 25 100 100 2.1-2.1 2.1=100 HB3 LEU 72 - QD2 LEU 95 far 0 27 0 - 3.4-3.6 HG LEU 72 - QD2 LEU 95 far 0 45 0 - 3.8-4.2 HG LEU 95 - QD2 LEU 72 far 0 68 0 - 4.6-5.1 HB3 MET 59 - QD2 LEU 95 far 0 43 0 - 6.8-8.1 HB3 ARG 35 - QD2 LEU 95 far 0 35 0 - 8.2-10.2 HG LEU 39 - QD2 LEU 95 far 0 40 0 - 8.3-8.7 HG2 PRO 57 - QD2 LEU 95 far 0 45 0 - 8.5-9.0 HB3 ARG 35 - QD2 LEU 72 far 0 89 0 - 8.5-10.9 HG LEU 39 - QD2 LEU 72 far 0 96 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (0.76, 0.76, 22.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 36 36 - 100 Peak 2147 from cnoeabs.peaks (0.76, 0.76, 22.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 32 32 - 100 Reference assignment not found: QD1 LEU 72 - QD2 LEU 72 Peak 2148 from cnoeabs.peaks (8.00, 0.76, 22.25 ppm; 4.48 A increased from 3.98 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 4.1-4.2 3.0/2141=84, 6759/3.2=76...(25) H VAL 73 + QD2 LEU 95 OK 28 45 80 78 4.9-5.2 6753/8468=29...(11) Violated in 0 structures by 0.00 A. Peak 2149 from cnoeabs.peaks (8.57, 0.76, 26.47 ppm; 3.81 A increased from 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.7-3.8 2141/2.1=83, 6747/3.1=66...(34) H LEU 72 - QD1 LEU 108 far 0 89 0 - 7.5-8.0 H LYS 85 - QD1 LEU 108 far 0 86 0 - 9.1-9.5 Violated in 2 structures by 0.00 A. Peak 2150 from cnoeabs.peaks (3.85, 0.76, 26.47 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.8-1.9 3.8=75, 2142/2.1=67...(32) HA ALA 104 + QD1 LEU 108 OK 62 85 75 99 3.6-4.6 2.1/9196=69...(15) HA MET 68 - QD1 LEU 72 far 0 99 0 - 5.8-6.1 HA LEU 66 - QD1 LEU 108 far 0 57 0 - 7.5-8.2 HA LEU 72 - QD1 LEU 108 far 0 89 0 - 8.1-8.6 HA MET 68 - QD1 LEU 108 far 0 86 0 - 8.8-9.4 HB2 SER 100 - QD1 LEU 108 far 0 72 0 - 9.0-9.9 HA LEU 66 - QD1 LEU 72 far 0 71 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (1.17, 0.76, 26.47 ppm; 2.90 A): 5 out of 12 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.4-2.5 3.1=79, 2143/2.1=42...(39) QD1 LEU 69 + QD1 LEU 108 OK 83 89 100 94 2.8-3.4 ~8477=27, ~8477=27...(21) QG2 THR 92 + QD1 LEU 108 OK 80 81 100 99 1.6-1.7 9028=57, 9197/9196=42...(24) HB3 LEU 108 + QD1 LEU 108 OK 67 68 100 99 1.9-2.2 3.2=76, 1.8/3511=62...(21) HG2 LYS 76 + QD1 LEU 72 OK 57 100 75 76 3.1-3.6 8979/8541=28...(13) QD1 LEU 69 - QD1 LEU 72 far 0 100 0 - 5.8-6.0 HB2 LEU 72 - QD1 LEU 108 far 0 89 0 - 5.9-6.4 QG2 THR 92 - QD1 LEU 72 far 0 96 0 - 6.9-7.1 HG LEU 64 - QD1 LEU 108 far 0 50 0 - 7.1-7.6 HG2 LYS 76 - QD1 LEU 108 far 0 89 0 - 7.3-8.2 HB3 LEU 108 - QD1 LEU 72 far 0 83 0 - 9.0-9.7 QD1 LEU 26 - QD1 LEU 108 far 0 80 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (1.81, 0.76, 26.47 ppm; 3.24 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 72 + QD1 LEU 72 OK 73 73 100 100 2.1-2.1 2.1=100 HB3 LEU 72 - QD1 LEU 108 far 0 89 0 - 5.9-6.5 HG LEU 72 - QD1 LEU 108 far 0 59 0 - 6.4-6.8 HB3 MET 68 - QD1 LEU 72 far 0 92 0 - 6.8-7.1 HB3 MET 68 - QD1 LEU 108 far 0 77 0 - 7.4-8.1 HG2 PRO 57 - QD1 LEU 108 far 0 57 0 - 7.8-8.8 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (1.78, 0.76, 26.47 ppm; 2.85 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD1 LEU 72 OK 73 73 100 99 3.2-3.2 3.1=75, 6747/2149=30...(35) HG LEU 95 - QD1 LEU 108 far 0 54 0 - 4.9-5.2 HB3 LEU 72 - QD1 LEU 108 far 0 59 0 - 5.9-6.5 HB3 MET 59 - QD1 LEU 108 far 0 86 0 - 6.0-6.5 HG LEU 72 - QD1 LEU 108 far 0 89 0 - 6.4-6.8 HG LEU 95 - QD1 LEU 72 far 0 68 0 - 6.5-6.7 HG2 PRO 57 - QD1 LEU 108 far 0 89 0 - 7.8-8.8 HD3 LYS 86 - QD1 LEU 108 far 0 75 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2154 from cnoeabs.peaks (0.76, 0.76, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 77 77 - 100 Reference assignment not found: QD2 LEU 72 - QD1 LEU 72 Peak 2155 from cnoeabs.peaks (0.76, 0.76, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 82 82 - 100 Peak 2156 from cnoeabs.peaks (8.00, 0.76, 26.47 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 73 + QD1 LEU 72 OK 100 100 100 100 4.4-4.5 6759/3.1=80, 3.0/2149=77...(24) H ALA 104 - QD1 LEU 108 far 0 89 0 - 5.2-5.9 H VAL 73 - QD1 LEU 108 far 0 89 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (8.00, 3.19, 65.90 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA VAL 73 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (3.19, 3.19, 65.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HA VAL 73 OK 100 100 - 100 Peak 2159 from cnoeabs.peaks (2.12, 3.19, 65.90 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + HA VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 75 - HA VAL 73 far 0 100 0 - 6.1-6.4 HG2 GLU 81 - HA VAL 73 far 0 81 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (0.11, 3.19, 65.90 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HA VAL 73 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (0.76, 3.19, 65.90 ppm; 3.18 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HA VAL 73 OK 100 100 100 100 2.1-2.2 2180=98, 2.1/2174=64...(23) QG2 THR 74 - HA VAL 73 far 0 63 0 - 4.8-4.9 QD1 LEU 79 - HA VAL 73 far 0 68 0 - 4.9-5.4 QD1 LEU 72 - HA VAL 73 far 0 100 0 - 5.1-5.3 QD2 LEU 72 - HA VAL 73 far 0 99 0 - 6.0-6.0 QD1 LEU 108 - HA VAL 73 far 0 98 0 - 6.1-6.7 QD2 LEU 95 - HA VAL 73 far 0 78 0 - 6.6-6.9 QD2 LEU 108 - HA VAL 73 far 0 71 0 - 6.9-8.4 QD1 ILE 136 - HA VAL 73 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (6.79, 3.19, 65.90 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA VAL 73 OK 100 100 100 100 3.7-3.8 6802=100, 8823/8804=64...(19) QE TYR 112 + HA VAL 73 OK 39 99 40 100 4.6-5.2 8550/3.0=50...(16) Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (1.46, 3.19, 65.90 ppm; 5.17 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA VAL 73 OK 100 100 100 100 4.6-5.1 2249=97, 8655/8583=75...(15) HG LEU 126 - HA VAL 73 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (1.86, 3.19, 65.90 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HA VAL 73 OK 100 100 100 100 3.0-3.7 1.8/2164=81...(18) HG LEU 69 + HA VAL 73 OK 25 100 25 100 5.6-6.0 8597/2161=87, ~8595=63...(22) HB3 LEU 126 - HA VAL 73 far 0 89 0 - 8.3-9.0 HB3 LYS 85 - HA VAL 73 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2166 from cnoeabs.peaks (4.33, 2.12, 30.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB VAL 73 OK 100 100 100 100 2.5-2.7 2060=100, 6754/6765=98...(13) HA3 GLY 77 - HB VAL 73 far 0 60 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (8.00, 2.12, 30.80 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HB VAL 73 OK 100 100 100 100 2.4-2.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (3.19, 2.12, 30.80 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + HB VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 ARG 124 - HB VAL 73 far 0 65 0 - 8.1-9.7 HB3 TYR 117 - HB VAL 73 far 0 63 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (2.12, 2.12, 30.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 73 + HB VAL 73 OK 100 100 - 100 Peak 2170 from cnoeabs.peaks (0.11, 2.12, 30.80 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (0.76, 2.12, 30.80 ppm; 3.87 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HB VAL 73 OK 61 63 100 97 3.1-3.3 4.0/6777=50, 9948/2.1=36...(15) QD1 LEU 79 - HB VAL 73 far 0 68 0 - 4.5-5.3 QD2 LEU 72 - HB VAL 73 far 0 99 0 - 6.0-6.2 QD2 LEU 95 - HB VAL 73 far 0 78 0 - 6.2-6.5 QD1 LEU 72 - HB VAL 73 far 0 100 0 - 6.4-6.5 QD2 LEU 108 - HB VAL 73 far 0 71 0 - 6.8-8.6 QD1 LEU 108 - HB VAL 73 far 0 98 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (8.22, 2.12, 30.80 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HB VAL 73 OK 100 100 100 100 2.6-2.7 4.7=100 H GLY 125 - HB VAL 73 far 0 99 0 - 9.5-12.0 H ARG 124 - HB VAL 73 far 0 98 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (8.00, 0.11, 19.31 ppm; 3.83 A increased from 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG1 VAL 73 OK 100 100 100 100 3.7-3.8 6766=92, 2179/2.1=86...(26) Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (3.19, 0.11, 19.31 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.4-2.5 3.2=98, 2161/2.1=64...(33) HD3 ARG 124 - QG1 VAL 73 far 0 65 0 - 6.4-8.1 HB3 TYR 117 - QG1 VAL 73 far 0 63 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (2.12, 0.11, 19.31 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 81 - QG1 VAL 73 far 0 81 0 - 6.4-6.7 HB2 GLU 75 - QG1 VAL 73 far 0 100 0 - 6.6-6.8 HG3 PRO 118 - QG1 VAL 73 far 0 87 0 - 9.6-10.8 HG2 GLN 111 - QG1 VAL 73 far 0 97 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (0.11, 0.11, 19.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG1 VAL 73 OK 100 100 - 100 Peak 2177 from cnoeabs.peaks (0.76, 0.11, 19.31 ppm; 2.63 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + QG1 VAL 73 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 79 + QG1 VAL 73 OK 57 68 100 84 2.2-3.0 3.1/8591=22, 4.0/8715=21...(20) QG2 THR 74 + QG1 VAL 73 OK 50 63 100 80 2.7-2.9 9948=20, 4.0/6778=19...(17) QD1 LEU 108 - QG1 VAL 73 far 0 98 0 - 5.9-6.4 QD2 LEU 108 - QG1 VAL 73 far 0 71 0 - 6.3-7.5 QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 6.3-6.4 QD2 LEU 95 - QG1 VAL 73 far 0 78 0 - 6.5-6.9 QD2 LEU 72 - QG1 VAL 73 far 0 99 0 - 6.5-6.6 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (8.22, 0.11, 19.31 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + QG1 VAL 73 OK 100 100 100 100 3.1-3.2 6778=100, 6777/2.1=79...(27) H GLY 125 - QG1 VAL 73 far 0 99 0 - 7.1-9.3 H ARG 124 - QG1 VAL 73 far 0 98 0 - 7.7-8.3 H ILE 136 - QG1 VAL 73 far 0 100 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 2179 from cnoeabs.peaks (8.00, 0.76, 23.82 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.3-2.5 6767=76, 6765/2.1=59...(24) Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (3.19, 0.76, 23.82 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 73 + QG2 VAL 73 OK 99 100 100 99 2.1-2.2 3.2=99 HB3 TYR 117 - QG2 VAL 73 far 0 63 0 - 7.2-8.2 HD3 ARG 124 - QG2 VAL 73 far 0 65 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (2.12, 0.76, 23.82 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 75 - QG2 VAL 73 far 0 100 0 - 6.7-7.0 HG2 GLU 81 - QG2 VAL 73 far 0 81 0 - 8.1-8.3 HG2 GLN 111 - QG2 VAL 73 far 0 97 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 2182 from cnoeabs.peaks (0.11, 0.76, 23.82 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG2 VAL 73 OK 100 100 100 100 1.9-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (0.76, 0.76, 23.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 73 + QG2 VAL 73 OK 100 100 - 100 Peak 2184 from cnoeabs.peaks (8.22, 0.76, 23.82 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 3.9-4.0 6777/2.1=85, 4.4=83...(22) H GLY 125 - QG2 VAL 73 far 0 99 0 - 9.5-11.7 H ARG 124 - QG2 VAL 73 far 0 98 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (8.22, 3.40, 66.33 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 125 - HA THR 74 far 0 99 0 - 7.2-8.6 H ARG 124 - HA THR 74 far 0 98 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 2186 from cnoeabs.peaks (3.40, 3.40, 66.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 Peak 2187 from cnoeabs.peaks (3.71, 3.40, 66.33 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 2.5-2.5 3.0=100 HA ILE 91 - HA THR 74 far 0 93 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (0.78, 3.40, 66.33 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + HA THR 74 OK 100 100 100 100 2.4-2.4 3.2=100 QD2 LEU 126 + HA THR 74 OK 97 99 100 98 3.0-3.7 2.1/9493=54, 2197=34...(23) QG2 VAL 73 - HA THR 74 far 0 63 0 - 5.4-5.4 QD1 LEU 79 - HA THR 74 far 0 100 0 - 6.6-7.2 QD1 LEU 72 - HA THR 74 far 0 68 0 - 7.1-7.2 QD2 LEU 72 - HA THR 74 far 0 78 0 - 7.8-7.9 QG1 VAL 80 - HA THR 74 far 0 95 0 - 8.7-9.0 QD2 LEU 95 - HA THR 74 far 0 99 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (8.41, 3.40, 66.33 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (2.97, 3.71, 68.35 ppm; 6.02 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 4.9-5.1 8496/2.1=100...(10) Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (8.22, 3.71, 68.35 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 3.6-3.6 4.0=100 H GLY 125 - HB THR 74 far 0 99 0 - 6.5-7.7 H ARG 124 - HB THR 74 far 0 98 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 2192 from cnoeabs.peaks (3.40, 3.71, 68.35 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 2.5-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (3.71, 3.71, 68.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2194 from cnoeabs.peaks (0.78, 3.71, 68.35 ppm; 3.18 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 + HB THR 74 OK 98 99 100 99 2.9-3.3 2.1/9492=51, 2198=47...(21) QG2 VAL 73 - HB THR 74 far 0 63 0 - 6.7-6.8 QD1 LEU 72 - HB THR 74 far 0 68 0 - 7.5-7.7 QD2 LEU 72 - HB THR 74 far 0 78 0 - 7.9-8.1 QD1 LEU 79 - HB THR 74 far 0 100 0 - 8.3-8.9 QD2 LEU 95 - HB THR 74 far 0 99 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (8.41, 3.71, 68.35 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 3.7-3.9 6792=100, 8628/2.8=88...(13) Violated in 0 structures by 0.00 A. Peak 2196 from cnoeabs.peaks (8.22, 0.78, 22.22 ppm; 2.97 A): 1 out of 13 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 100 100 100 100 2.2-2.4 6782=94, 8610/3.0=48...(19) H GLY 125 - QD2 LEU 126 far 0 90 0 - 4.0-5.0 H ILE 136 - QG1 VAL 80 far 0 58 0 - 4.2-4.8 H ARG 124 - QG2 THR 74 far 0 98 0 - 4.8-5.2 H GLY 125 - QG2 THR 74 far 0 99 0 - 5.0-6.5 H THR 74 - QD2 LEU 126 far 0 92 0 - 5.3-5.9 H ARG 124 - QD2 LEU 126 far 0 88 0 - 5.9-6.1 H THR 74 - QD1 LEU 79 far 0 88 0 - 6.4-7.1 H ILE 136 - QD1 LEU 79 far 0 87 0 - 6.6-7.1 H THR 74 - QD2 LEU 95 far 0 63 0 - 7.1-7.4 H GLY 125 - QD1 LEU 79 far 0 85 0 - 9.0-11.8 H GLY 125 - QG1 VAL 80 far 0 57 0 - 9.8-11.3 H ARG 124 - QD1 LEU 79 far 0 84 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (3.40, 0.78, 22.22 ppm; 3.21 A): 3 out of 10 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 100 100 100 100 2.4-2.4 3.2=100 HA THR 74 + QD2 LEU 126 OK 91 92 100 99 3.0-3.7 9493/2.1=54, 2188=49...(23) HB3 TYR 112 + QD1 LEU 79 OK 79 84 100 95 2.2-3.0 2.7/9962=37...(18) HA THR 74 - QD1 LEU 79 far 0 88 0 - 6.6-7.2 HB3 TYR 112 - QG2 THR 74 far 0 98 0 - 7.5-8.2 HB3 TYR 112 - QD2 LEU 95 far 0 59 0 - 7.5-8.3 HD2 PRO 98 - QD2 LEU 95 far 0 41 0 - 8.0-8.4 HA THR 74 - QG1 VAL 80 far 0 60 0 - 8.7-9.0 HB3 TYR 112 - QG1 VAL 80 far 0 56 0 - 8.9-9.8 HA THR 74 - QD2 LEU 95 far 0 63 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (3.71, 0.78, 22.22 ppm; 2.81 A): 2 out of 12 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 74 + QD2 LEU 126 OK 88 92 100 95 2.9-3.3 9492/2.1=39, 2194=37...(19) HA ILE 91 - QD2 LEU 95 far 0 54 0 - 3.5-3.8 HA LEU 108 - QD1 LEU 79 far 0 86 0 - 5.5-6.2 HA ILE 136 - QG1 VAL 80 far 0 57 0 - 5.9-6.3 HA LEU 108 - QD2 LEU 95 far 0 61 0 - 6.3-7.1 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 6.4-6.9 HA THR 107 - QD1 LEU 79 far 0 87 0 - 7.5-8.6 HA ILE 91 - QG2 THR 74 far 0 93 0 - 8.0-8.4 HA ILE 91 - QD1 LEU 79 far 0 77 0 - 8.1-8.5 HB THR 74 - QD1 LEU 79 far 0 88 0 - 8.3-8.9 HB THR 74 - QD2 LEU 95 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (0.78, 0.78, 22.22 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 88 88 - 100 QD2 LEU 95 + QD2 LEU 95 OK 61 61 - 100 QG1 VAL 80 + QG1 VAL 80 OK 52 52 - 100 Peak 2200 from cnoeabs.peaks (8.41, 0.78, 22.22 ppm; 4.03 A increased from 3.58 A): 1 out of 7 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 3.9-4.0 4.3=80, 6790/2196=75...(13) H GLU 75 - QD2 LEU 126 far 0 92 0 - 5.2-5.7 H TYR 117 - QD1 LEU 79 far 0 82 0 - 5.4-7.2 H TYR 117 - QG2 THR 74 far 0 97 0 - 7.2-8.1 H GLU 75 - QD2 LEU 95 far 0 63 0 - 7.8-8.0 H GLU 75 - QD1 LEU 79 far 0 88 0 - 8.0-8.7 H GLY 31 - QD2 LEU 95 far 0 57 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2201 from cnoeabs.peaks (8.41, 3.98, 59.14 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (3.98, 3.98, 59.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2203 from cnoeabs.peaks (2.12, 3.98, 59.14 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.6-2.6 3.0=100 HB VAL 73 - HA GLU 75 far 0 100 0 - 7.6-7.7 HG2 GLU 81 - HA GLU 75 far 0 85 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (1.98, 3.98, 59.14 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 75 + HA GLU 75 OK 99 100 100 99 2.3-2.3 3.0=99 HB3 ARG 124 - HA GLU 75 far 0 100 0 - 8.1-9.1 HB3 GLU 90 - HA GLU 75 far 0 60 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (2.20, 3.98, 59.14 ppm; 3.63 A increased from 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.5-3.5 2225=100, 2227/2218=69...(17) Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (2.29, 3.98, 59.14 ppm; 4.21 A increased from 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 4.0-4.2 3.9=100 HG2 GLU 120 - HA GLU 75 far 0 97 0 - 8.5-12.0 HG3 GLU 120 - HA GLU 75 far 0 68 0 - 9.1-10.9 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.2-11.9 HG3 GLU 81 - HA GLU 75 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2207 from cnoeabs.peaks (6.79, 3.98, 59.14 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA GLU 75 OK 100 100 100 100 3.5-3.5 3.6=100 QE TYR 112 - HA GLU 75 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2208 from cnoeabs.peaks (3.85, 2.12, 28.78 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 72 + HB2 GLU 75 OK 100 100 100 100 2.7-3.0 2113=76, 2216/1.8=65...(16) HD2 PRO 118 + HG3 PRO 118 OK 52 52 100 100 2.3-2.7 2.3=100 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.8-8.1 HA3 GLY 50 - HG3 PRO 118 far 0 38 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (8.41, 2.12, 28.78 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.3 6795=100, 2217/1.8=51...(20) H TYR 117 - HG3 PRO 118 far 10 65 15 - 3.5-5.2 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (3.98, 2.12, 28.78 ppm; 3.01 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.6-2.6 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 50 0 - 4.7-7.6 HA MET 113 - HG3 PRO 118 far 0 50 0 - 6.6-7.8 HA LEU 69 - HB2 GLU 75 far 0 83 0 - 8.1-8.4 HA3 GLY 94 - HB2 GLU 75 far 0 81 0 - 8.1-8.6 HA GLU 122 - HG3 PRO 118 far 0 50 0 - 8.2-9.3 HA LYS 48 - HG3 PRO 118 far 0 45 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (2.12, 2.12, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG3 PRO 118 + HG3 PRO 118 OK 59 59 - 100 Peak 2212 from cnoeabs.peaks (1.98, 2.12, 28.78 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 122 - HG3 PRO 118 far 0 38 0 - 5.9-9.0 HB3 GLU 90 - HB2 GLU 75 far 0 60 0 - 7.6-9.1 QE MET 113 - HG3 PRO 118 far 0 59 0 - 8.4-10.1 HB3 ARG 124 - HB2 GLU 75 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (2.20, 2.12, 28.78 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 46 + HG3 PRO 118 OK 24 71 85 40 3.7-5.3 1084/10689=15, ~11504=13...(8) HB2 MET 113 - HG3 PRO 118 far 0 71 0 - 8.5-10.3 HG2 PRO 129 - HG3 PRO 118 far 0 50 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (2.29, 2.12, 28.78 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 MET 113 - HG3 PRO 118 far 0 56 0 - 7.2-9.7 HG2 GLU 120 - HG3 PRO 118 far 0 66 0 - 7.7-10.6 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 8.0-11.0 HG2 GLU 120 - HB2 GLU 75 far 0 97 0 - 9.0-12.5 HG3 GLU 120 - HG3 PRO 118 far 0 41 0 - 9.3-10.7 HG3 GLU 120 - HB2 GLU 75 far 0 68 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (6.79, 2.12, 28.78 ppm; 3.96 A increased from 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HB2 GLU 75 OK 100 100 100 100 3.8-3.8 6807=100, 6799/6795=81...(13) QE TYR 112 - HB2 GLU 75 far 0 99 0 - 7.9-8.6 QE TYR 112 - HG3 PRO 118 far 0 68 0 - 8.1-8.8 QD PHE 67 - HB2 GLU 75 far 0 57 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (3.85, 1.98, 28.78 ppm; 4.15 A increased from 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 3.9-4.1 2114=96, 2113/1.8=76...(17) HA MET 68 - HB3 GLU 75 far 0 99 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (8.41, 1.98, 28.78 ppm; 3.61 A increased from 3.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.5-3.6 6796=98, 6795/1.8=93...(16) Violated in 0 structures by 0.00 A. Peak 2218 from cnoeabs.peaks (3.98, 1.98, 28.78 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-2.3 2204=92, 2205/2227=37...(27) HA3 GLY 94 - HB3 GLU 75 far 0 81 0 - 9.0-9.4 HA LEU 69 - HB3 GLU 75 far 0 83 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (2.12, 1.98, 28.78 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HB3 GLU 75 far 0 100 0 - 8.2-8.4 HG2 GLU 81 - HB3 GLU 75 far 0 85 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (1.98, 1.98, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 2221 from cnoeabs.peaks (2.20, 1.98, 28.78 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.6-2.9 2227=100, 1.8/2222=67...(17) Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (2.29, 1.98, 28.78 ppm; 2.97 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 75 + HB3 GLU 75 OK 99 100 100 99 2.8-3.0 3.0=99 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (6.79, 1.98, 28.78 ppm; 4.20 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HB3 GLU 75 OK 100 100 100 100 4.1-4.2 6808=90, 6807/1.8=82...(15) QE TYR 112 - HB3 GLU 75 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2224 from cnoeabs.peaks (8.41, 2.20, 36.56 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.9-3.4 6797=82, 2231/1.8=66...(15) Violated in 4 structures by 0.02 A. Peak 2225 from cnoeabs.peaks (3.98, 2.20, 36.56 ppm; 3.62 A increased from 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.5-3.5 2205=100, 2218/2227=69...(17) HA LEU 69 - HG2 GLU 75 far 0 83 0 - 8.0-8.7 HA3 GLY 94 - HG2 GLU 75 far 0 81 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2226 from cnoeabs.peaks (2.12, 2.20, 36.56 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HB VAL 73 - HG2 GLU 75 far 0 100 0 - 6.6-7.3 HG2 GLU 81 - HG2 GLU 75 far 0 85 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (1.98, 2.20, 36.56 ppm; 2.94 A increased from 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.6-2.9 2221=99, 2222/1.8=66...(16) HB3 GLU 90 - HG2 GLU 75 far 0 60 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 2228 from cnoeabs.peaks (2.20, 2.20, 36.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 Peak 2229 from cnoeabs.peaks (2.29, 2.20, 36.56 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HG2 GLU 75 far 0 90 0 - 6.0-8.4 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 9.0-9.7 HG2 GLU 120 - HG2 GLU 75 far 0 97 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (6.79, 2.20, 36.56 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.0-2.5 2237/1.8=79...(13) QE TYR 112 - HG2 GLU 75 far 0 99 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (8.41, 2.29, 36.56 ppm; 3.47 A increased from 3.27 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.8-3.3 6798=99, 2224/1.8=77...(23) H TYR 117 - HG2 GLU 120 far 0 74 0 - 5.4-7.7 H GLU 75 - HG2 GLU 120 far 0 80 0 - 7.0-10.4 H GLU 75 - HG2 GLU 90 far 0 39 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (3.98, 2.29, 36.56 ppm; 3.07 A): 1 out of 16 assignments used, quality = 0.33: HB3 SER 127 + HG2 GLU 131 OK 33 64 65 80 3.4-5.5 ~9501=20, ~10288=19...(10) ! HA GLU 75 - HG3 GLU 75 far 0 100 0 - 4.0-4.2 HB2 SER 138 - HG3 GLU 142 far 0 56 0 - 4.4-7.6 HA3 GLY 143 - HG3 GLU 142 far 0 74 0 - 5.5-7.6 HB3 SER 138 - HG3 GLU 142 far 0 56 0 - 6.0-9.1 HA3 GLY 94 - HG3 GLU 75 far 0 81 0 - 6.6-7.1 HA MET 113 - HG2 GLU 120 far 0 58 0 - 6.8-9.1 HA3 GLY 94 - HG2 GLU 90 far 0 26 0 - 7.1-9.1 HA GLU 122 - HG2 GLU 120 far 0 58 0 - 7.1-9.2 HA LEU 69 - HG3 GLU 75 far 0 83 0 - 7.2-7.4 HB3 SER 127 - HG2 GLU 120 far 0 75 0 - 7.2-8.8 HA LEU 69 - HG2 GLU 90 far 0 27 0 - 7.4-10.7 HA GLU 75 - HG2 GLU 120 far 0 80 0 - 8.5-12.0 HA LEU 69 - HG2 GLU 120 far 0 60 0 - 8.6-11.5 HB3 SER 138 - HG2 GLU 131 far 0 50 0 - 8.8-11.6 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.2-11.9 Violated in 20 structures by 0.81 A. Peak 2233 from cnoeabs.peaks (2.12, 2.29, 36.56 ppm; 2.85 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.2-2.3 2214=88, 1.8/2222=62...(22) HB3 GLU 142 + HG3 GLU 142 OK 48 48 100 99 2.5-3.0 3.0=86, 3.0/4836=37...(18) HB VAL 73 - HG2 GLU 120 far 0 80 0 - 4.5-7.8 HB VAL 73 - HG3 GLU 75 far 0 100 0 - 6.2-6.8 HB3 GLN 133 - HG2 GLU 131 far 0 45 0 - 7.1-8.3 HB2 GLN 133 - HG2 GLU 131 far 0 46 0 - 7.5-9.0 HG3 PRO 118 - HG2 GLU 120 far 0 67 0 - 7.7-10.6 HB VAL 73 - HG2 GLU 90 far 0 39 0 - 8.0-11.5 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.0-11.0 HB2 GLU 75 - HG2 GLU 120 far 0 80 0 - 9.0-12.5 HG2 GLU 81 - HG3 GLU 75 far 0 85 0 - 9.0-9.6 HG2 GLU 81 - HG2 GLU 131 far 0 52 0 - 9.2-11.2 HG2 GLU 81 - HG2 GLU 120 far 0 62 0 - 9.5-12.2 HG2 GLU 81 - HG2 GLU 90 far 0 28 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (1.98, 2.29, 36.56 ppm; 2.99 A increased from 2.81 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 72 72 100 100 2.2-3.0 3.0=99, 3.0/4836=40...(16) HB3 ARG 124 + HG2 GLU 120 OK 29 80 85 43 2.7-5.1 4854/1.8=17...(8) HB3 GLU 90 - HG3 GLU 75 far 0 60 0 - 5.4-7.0 HG3 GLU 122 - HG2 GLU 120 far 0 44 0 - 7.9-10.8 QE MET 113 - HG2 GLU 131 far 0 56 0 - 8.4-10.7 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.5-10.8 QE MET 113 - HG2 GLU 120 far 0 67 0 - 8.9-10.9 QE MET 59 - HG2 GLU 90 far 0 33 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (2.20, 2.29, 36.56 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 6.0-8.4 HG2 PRO 129 - HG2 GLU 131 far 0 48 0 - 7.1-10.6 HB3 LYS 86 - HG3 GLU 142 far 0 61 0 - 7.4-11.3 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 8.2-9.2 HG2 PRO 129 - HG2 GLU 120 far 0 58 0 - 8.4-12.1 HG2 GLU 75 - HG2 GLU 120 far 0 80 0 - 9.4-13.4 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2236 from cnoeabs.peaks (2.29, 2.29, 36.56 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 75 75 - 100 HG3 GLU 142 + HG3 GLU 142 OK 64 64 - 100 HG2 GLU 131 + HG2 GLU 131 OK 58 58 - 100 HG2 GLU 90 + HG2 GLU 90 OK 31 31 - 100 Peak 2237 from cnoeabs.peaks (6.79, 2.29, 36.56 ppm; 3.96 A): 1 out of 8 assignments used, quality = 1.00: * H LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.9-3.6 6810=70, 2230/1.8=69...(20) QE TYR 112 - HG2 GLU 120 lone 5 77 45 14 3.0-5.1 9401/10697=12, 11008/9559=1 H LYS 76 - HG2 GLU 90 far 0 39 0 - 6.3-9.2 H LYS 76 - HG2 GLU 120 far 0 80 0 - 7.7-11.2 QE TYR 112 - HG3 GLU 75 far 0 99 0 - 7.9-8.6 QD PHE 67 - HG3 GLU 75 far 0 57 0 - 9.1-10.0 QE TYR 112 - HG2 GLU 90 far 0 37 0 - 9.2-12.4 HE21 GLN 133 - HG2 GLU 131 far 0 55 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2238 from cnoeabs.peaks (6.79, 4.15, 54.47 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA LYS 76 OK 100 100 100 100 2.9-2.9 3.0=100 QE TYR 112 - HA LYS 76 far 0 99 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (4.15, 4.15, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HA LYS 76 OK 100 100 - 100 Peak 2240 from cnoeabs.peaks (1.46, 4.15, 54.47 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 HG LEU 126 - HA LYS 76 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.86, 4.15, 54.47 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LYS 85 - HA LYS 76 far 0 100 0 - 6.9-8.4 HB3 LEU 126 - HA LYS 76 far 0 89 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2242 from cnoeabs.peaks (1.16, 4.15, 54.47 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.1-3.4 2274=79, 1.8/2285=62...(24) HB2 LEU 72 - HA LYS 76 far 0 100 0 - 6.3-6.9 QD1 LEU 69 - HA LYS 76 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 76 + HA LYS 76 OK 100 100 100 100 1.9-2.7 2296=100, 1.8/2245=58...(27) * HG3 LYS 76 + HA LYS 76 OK 95 100 95 100 3.6-3.9 1.8/2242=62, 2285=57...(24) HG3 LYS 85 - HA LYS 76 far 0 99 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 2244 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 76 + HA LYS 76 OK 100 100 100 100 1.9-2.7 2296=100, 1.8/2245=58...(27) HG3 LYS 76 + HA LYS 76 OK 95 100 95 100 3.6-3.9 1.8/2242=62, 2285=56...(24) HG3 LYS 85 - HA LYS 76 far 0 97 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 2245 from cnoeabs.peaks (1.34, 4.15, 54.47 ppm; 3.69 A increased from 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.0-3.6 2307=97, 1.8/2296=85...(25) HG2 LYS 85 - HA LYS 76 far 0 73 0 - 7.2-8.1 HB VAL 82 - HA LYS 76 far 0 71 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 2246 from cnoeabs.peaks (2.76, 4.15, 54.47 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 4.2-5.0 3.0/2296=97, 3.0/2245=92...(25) HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.9-4.9 3.0/2296=97, 3.0/2245=92...(25) HB3 ASN 84 - HA LYS 76 far 0 76 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (2.76, 4.15, 54.47 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.9-4.9 3.0/2296=97, 3.0/2245=92...(25) HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 4.2-5.0 3.0/2296=97, 3.0/2245=92...(25) HB3 ASN 84 - HA LYS 76 far 0 85 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2248 from cnoeabs.peaks (7.36, 4.15, 54.47 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA LYS 76 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (3.19, 1.46, 31.92 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + HB2 LYS 76 OK 100 100 100 100 4.6-5.1 2164=100, 8583/8655=76...(16) HD3 ARG 124 - HB3 LYS 123 far 5 48 10 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (6.79, 1.46, 31.92 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.6-3.6 4.0=100 QE TYR 112 - HB2 LYS 76 far 0 99 0 - 8.8-9.4 QE TYR 112 - HB3 LYS 123 far 0 80 0 - 9.3-11.3 QD PHE 67 - HB3 LYS 123 far 0 41 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (4.15, 1.46, 31.92 ppm; 4.26 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 HA GLU 120 - HB3 LYS 123 far 0 77 0 - 5.4-6.1 HA TRP 88 - HB2 LYS 76 far 0 87 0 - 6.4-7.4 HA3 GLY 125 - HB3 LYS 123 far 0 83 0 - 7.6-8.5 HA PHE 38 - HB3 LYS 123 far 0 68 0 - 7.9-10.1 HG1 THR 74 - HB2 LYS 76 far 0 87 0 - 8.1-8.8 HG1 THR 74 - HB3 LYS 123 far 0 66 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (1.46, 1.46, 31.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HB2 LYS 76 OK 100 100 - 100 HB3 LYS 123 + HB3 LYS 123 OK 81 81 - 100 Peak 2253 from cnoeabs.peaks (1.86, 1.46, 31.92 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB2 LYS 76 far 0 100 0 - 5.3-6.6 HB3 LEU 126 - HB2 LYS 76 far 0 89 0 - 9.2-10.0 HG LEU 69 - HB2 LYS 76 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (1.16, 1.46, 31.92 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 72 - HB2 LYS 76 far 0 100 0 - 6.0-6.6 QD1 LEU 69 - HB2 LYS 76 far 0 100 0 - 8.6-9.4 QG2 THR 92 - HB2 LYS 76 far 0 97 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 4 out of 7 assignments used, quality = 1.00: * HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.8-3.6 3.5=100 HB2 LYS 123 + HB3 LYS 123 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 LYS 85 + HB2 LYS 76 OK 73 99 100 74 3.9-4.7 10049/11145=23...(23) HB2 GLU 122 - HB3 LYS 123 far 0 66 0 - 4.7-7.0 QB ALA 135 - HB2 LYS 76 far 0 100 0 - 8.9-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 76 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2256 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 4 out of 7 assignments used, quality = 1.00: * HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.8-3.6 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LYS 123 + HB3 LYS 123 OK 72 72 100 100 1.8-1.8 1.8=100 HG3 LYS 85 + HB2 LYS 76 OK 70 97 100 73 3.9-4.7 10049/11145=22...(23) HB2 GLU 122 - HB3 LYS 123 far 0 59 0 - 4.7-7.0 QB ALA 135 - HB2 LYS 76 far 0 99 0 - 8.9-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 85 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (1.34, 1.46, 31.92 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 HB VAL 82 - HB2 LYS 76 far 0 71 0 - 5.4-5.9 HG2 LYS 85 - HB2 LYS 76 far 0 73 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.3-4.5 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-4.8 5.1=100 HB3 TYR 119 - HB3 LYS 123 far 3 54 5 - 6.6-8.3 HB3 ASN 84 - HB2 LYS 76 far 0 76 0 - 7.7-10.1 HB3 TYR 70 - HB3 LYS 123 far 0 44 0 - 8.3-11.0 HB2 ASP 41 - HB3 LYS 123 far 0 73 0 - 9.0-11.3 HB2 PHE 38 - HB3 LYS 123 far 0 44 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-4.8 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.3-4.5 5.1=100 HB3 TYR 119 - HB3 LYS 123 far 3 63 5 - 6.6-8.3 HB3 ASN 84 - HB2 LYS 76 far 0 85 0 - 7.7-10.1 HB2 ASP 41 - HB3 LYS 123 far 0 78 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (3.19, 1.86, 31.92 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.0-3.7 2164/1.8=100...(18) HG3 MET 46 - HB3 LYS 48 poor 12 42 70 40 6.5-7.6 8197/4.3=19...(4) HG3 MET 46 - HB2 LYS 48 far 0 57 0 - 8.1-8.9 HD3 ARG 124 - HB3 LYS 76 far 0 65 0 - 9.3-11.5 HA VAL 73 - HB3 LYS 85 far 0 69 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (6.79, 1.86, 31.92 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.4-2.7 4.0=100 QD PHE 67 - HB2 LYS 36 far 0 33 0 - 7.1-8.0 QE TYR 112 - HB3 LYS 76 far 0 99 0 - 7.3-7.9 H LYS 76 - HB3 LYS 85 far 0 69 0 - 8.8-10.1 HD21 ASN 96 - HB2 LYS 93 far 0 65 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (4.15, 1.86, 31.92 ppm; 4.17 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 SER 44 - HB3 LYS 48 far 0 66 0 - 5.3-7.3 HA TRP 88 - HB3 LYS 76 far 0 87 0 - 6.2-6.9 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 6.5-7.3 HG1 THR 74 - HB3 LYS 76 far 0 87 0 - 6.5-7.4 HA LYS 76 - HB3 LYS 85 far 0 69 0 - 6.9-8.4 HB3 SER 44 - HB2 LYS 48 far 0 86 0 - 7.0-8.8 HA PHE 38 - HB2 LYS 36 far 0 55 0 - 8.0-8.7 HB2 SER 44 - HB2 LYS 48 far 0 86 0 - 8.2-8.9 HA TRP 88 - HB3 LYS 85 far 0 54 0 - 8.3-9.7 HA TRP 88 - HB2 LYS 93 far 0 57 0 - 8.6-8.9 HA LEU 126 - HB3 LYS 76 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2264 from cnoeabs.peaks (1.46, 1.86, 31.92 ppm; 2.86 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 48 + HB2 LYS 48 OK 84 84 100 100 2.2-2.9 2.9=99, 1172/3.8=20...(25) HG2 LYS 48 + HB3 LYS 48 OK 64 64 100 100 2.7-3.0 2.9=99, 1172/3.8=20...(27) HG3 LYS 86 - HB3 LYS 85 far 0 64 0 - 4.9-7.1 HB2 LYS 76 - HB3 LYS 85 far 0 69 0 - 5.3-6.6 HB3 LEU 29 - HB2 LYS 36 far 0 35 0 - 7.6-9.6 HG LEU 126 - HB3 LYS 76 far 0 100 0 - 9.2-9.6 HG3 LYS 86 - HB3 LYS 76 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (1.86, 1.86, 31.92 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HB3 LYS 76 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 83 83 - 100 HB3 LYS 85 + HB3 LYS 85 OK 68 68 - 100 HB2 LYS 93 + HB2 LYS 93 OK 62 62 - 100 HB2 LYS 36 + HB2 LYS 36 OK 58 58 - 100 HB3 LYS 48 + HB3 LYS 48 OK 55 55 - 100 Peak 2266 from cnoeabs.peaks (1.16, 1.86, 31.92 ppm; 4.05 A): 1 out of 11 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LEU 72 - HB3 LYS 76 far 0 100 0 - 5.0-6.0 QG2 THR 92 - HB2 LYS 93 far 0 68 0 - 6.3-6.5 HB2 LEU 72 - HB2 LYS 93 far 0 73 0 - 6.6-6.9 QD1 LEU 26 - HB2 LYS 36 far 0 58 0 - 7.3-8.7 QD1 LEU 69 - HB2 LYS 93 far 0 73 0 - 7.4-7.6 QD1 LEU 69 - HB3 LYS 76 far 0 100 0 - 7.7-8.6 HG2 LYS 76 - HB3 LYS 85 far 0 69 0 - 8.1-9.3 HG2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.6-9.6 QG2 THR 92 - HB3 LYS 76 far 0 97 0 - 9.2-9.9 HB3 LEU 108 - HB3 LYS 76 far 0 78 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (1.53, 1.86, 31.92 ppm; 3.85 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.5 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-3.9 3.5=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.8-3.0 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.9-3.0 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 0 99 0 - 4.6-5.5 HG2 LYS 34 - HB2 LYS 36 far 0 36 0 - 6.5-8.6 HG3 LYS 76 - HB3 LYS 85 far 0 69 0 - 6.7-7.9 HB2 LEU 29 - HB2 LYS 36 far 0 69 0 - 7.3-10.6 HD2 LYS 76 - HB3 LYS 85 far 0 68 0 - 7.6-9.2 QB ALA 135 - HB3 LYS 85 far 0 68 0 - 7.7-8.2 HB3 LEU 79 - HB3 LYS 76 far 0 76 0 - 8.3-8.7 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.5-9.5 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 8.6-9.1 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (1.53, 1.86, 31.92 ppm; 3.83 A): 4 out of 13 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-3.9 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.8-3.0 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.9-3.0 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 0 97 0 - 4.6-5.5 HG3 LYS 76 - HB3 LYS 85 far 0 68 0 - 6.7-7.9 HB2 LEU 29 - HB2 LYS 36 far 0 67 0 - 7.3-10.6 HD2 LYS 76 - HB3 LYS 85 far 0 69 0 - 7.6-9.2 QB ALA 135 - HB3 LYS 85 far 0 66 0 - 7.7-8.2 HB3 LEU 79 - HB3 LYS 76 far 0 85 0 - 8.3-8.7 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.5-9.5 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 8.6-9.1 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (1.34, 1.86, 31.92 ppm; 4.25 A): 3 out of 9 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB VAL 82 + HB3 LYS 76 OK 67 71 95 100 4.6-4.9 2.1/8801=73, ~8655=55...(22) HG2 LYS 85 + HB3 LYS 85 OK 43 43 100 100 2.5-2.8 3.0=100 HB3 ARG 49 - HB2 LYS 48 far 0 89 0 - 5.1-6.6 HB3 ARG 49 - HB3 LYS 48 far 0 69 0 - 5.2-6.8 HG2 LYS 85 - HB3 LYS 76 far 0 73 0 - 6.3-7.1 HD3 LYS 76 - HB3 LYS 85 far 0 69 0 - 6.4-9.5 HD3 LYS 76 - HB2 LYS 93 far 0 73 0 - 7.4-9.7 HB VAL 82 - HB3 LYS 85 far 0 42 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (7.36, 1.86, 31.92 ppm; 4.41 A): 3 out of 7 assignments used, quality = 1.00: * H GLY 77 + HB3 LYS 76 OK 100 100 100 100 3.0-3.5 4.6=87, 6822/6813=77...(13) H ARG 49 + HB2 LYS 48 OK 55 55 100 100 3.1-4.3 4.3=100 H ARG 49 + HB3 LYS 48 OK 40 40 100 100 2.7-4.2 4.3=100 H ASP 41 - HB2 LYS 36 far 0 54 0 - 6.6-8.1 QD PHE 43 - HB2 LYS 36 far 0 64 0 - 7.9-9.7 H GLY 77 - HB3 LYS 85 far 0 69 0 - 8.5-9.6 QD PHE 43 - HB3 LYS 48 far 0 64 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2273 from cnoeabs.peaks (6.79, 1.16, 24.82 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.9-2.6 6814=100, 2284/1.8=72...(36) QD PHE 67 - QD1 LEU 26 far 0 26 0 - 5.7-6.4 QE TYR 112 - HG2 LYS 76 far 0 99 0 - 7.3-8.0 HZ3 TRP 17 - QD1 LEU 26 far 0 44 0 - 8.3-19.1 QE TYR 112 - QD1 LEU 26 far 0 55 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (4.15, 1.16, 24.82 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.1-3.4 2242=100, 2285/1.8=72...(25) HG1 THR 74 - HG2 LYS 76 far 0 87 0 - 6.0-6.8 HA TRP 88 - HG2 LYS 76 far 0 87 0 - 6.0-6.8 HA LEU 64 - QD1 LEU 26 far 0 42 0 - 6.3-6.7 HA PHE 38 - QD1 LEU 26 far 0 45 0 - 7.7-8.7 HB2 SER 44 - QD1 LEU 26 far 0 55 0 - 9.3-10.1 HB3 SER 44 - QD1 LEU 26 far 0 55 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (1.46, 1.16, 24.82 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 66 + QD1 LEU 26 OK 55 55 100 99 3.4-4.2 2.9/11467=46, ~11465=44...(21) HB3 LEU 29 - QD1 LEU 26 far 0 28 0 - 5.8-6.5 HB3 LYS 114 - QD1 LEU 26 far 0 42 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (1.86, 1.16, 24.82 ppm; 3.82 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LYS 36 - QD1 LEU 26 far 0 48 0 - 7.3-8.7 HB3 LYS 85 - HG2 LYS 76 far 0 100 0 - 8.1-9.3 HB3 GLU 28 - QD1 LEU 26 far 0 57 0 - 8.1-9.3 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.2-8.9 HB2 LYS 93 - HG2 LYS 76 far 0 92 0 - 8.6-9.6 HG LEU 69 - QD1 LEU 26 far 0 57 0 - 8.6-9.3 HB3 LEU 126 - HG2 LYS 76 far 0 89 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (1.16, 1.16, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 76 + HG2 LYS 76 OK 100 100 - 100 QD1 LEU 26 + QD1 LEU 26 OK 48 48 - 100 Peak 2278 from cnoeabs.peaks (1.53, 1.16, 24.82 ppm; 2.67 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 98 100 100 98 2.3-2.7 3.0=73, 2296/2242=28...(30) HG3 PRO 57 - QD1 LEU 26 far 0 54 0 - 5.6-6.7 HB2 LEU 29 - QD1 LEU 26 far 0 57 0 - 6.0-6.5 HG3 LYS 85 - HG2 LYS 76 far 0 99 0 - 6.7-7.3 HG2 ARG 55 - QD1 LEU 26 far 0 45 0 - 8.0-10.3 HG3 ARG 55 - QD1 LEU 26 far 0 42 0 - 8.3-10.1 HB3 LEU 79 - HG2 LYS 76 far 0 76 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.53, 1.16, 24.82 ppm; 3.02 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - QD1 LEU 26 far 0 50 0 - 5.6-6.7 HB2 LEU 29 - QD1 LEU 26 far 0 55 0 - 6.0-6.5 HG3 LYS 85 - HG2 LYS 76 far 0 97 0 - 6.7-7.3 HG2 ARG 55 - QD1 LEU 26 far 0 50 0 - 8.0-10.3 HG3 ARG 55 - QD1 LEU 26 far 0 48 0 - 8.3-10.1 HB3 LEU 79 - HG2 LYS 76 far 0 85 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (1.34, 1.16, 24.82 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 82 - HG2 LYS 76 far 0 71 0 - 5.9-6.3 HG2 LYS 85 - HG2 LYS 76 far 0 73 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (2.76, 1.16, 24.82 ppm; 4.24 A): 2 out of 11 assignments used, quality = 1.00: * HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.6-4.1 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-4.0 3.9=100 HB3 PHE 43 - QD1 LEU 26 far 0 51 0 - 5.9-6.4 HB2 PHE 38 - QD1 LEU 26 far 0 28 0 - 6.6-7.6 HB3 ASP 40 - QD1 LEU 26 far 0 57 0 - 7.1-8.0 HB3 TYR 70 - QD1 LEU 26 far 0 28 0 - 7.4-8.4 HG3 GLN 111 - QD1 LEU 26 far 0 38 0 - 8.3-10.1 HB2 ASP 41 - QD1 LEU 26 far 0 49 0 - 8.6-10.3 HB2 ASN 54 - QD1 LEU 26 far 0 55 0 - 8.7-10.7 HB3 TYR 119 - QD1 LEU 26 far 0 35 0 - 8.8-10.2 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (2.76, 1.16, 24.82 ppm; 4.24 A): 2 out of 9 assignments used, quality = 1.00: * HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-4.0 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.6-4.1 3.9=100 HB3 PHE 43 - QD1 LEU 26 far 0 46 0 - 5.9-6.4 HB3 ASP 40 - QD1 LEU 26 far 0 55 0 - 7.1-8.0 HG3 GLN 111 - QD1 LEU 26 far 0 44 0 - 8.3-10.1 HB2 ASP 41 - QD1 LEU 26 far 0 53 0 - 8.6-10.3 HB2 ASN 54 - QD1 LEU 26 far 0 51 0 - 8.7-10.7 HB3 TYR 119 - QD1 LEU 26 far 0 41 0 - 8.8-10.2 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (6.79, 1.53, 24.82 ppm; 4.04 A increased from 3.81 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.4-4.0 6814/1.8=88, 6813/3.0=70...(32) HD21 ASN 96 - HG2 LYS 93 far 0 87 0 - 7.0-8.8 QE TYR 112 - HG3 LYS 76 far 0 99 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (4.15, 1.53, 24.82 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.6-3.9 4.1=89, 2242/1.8=84...(24) HA TRP 88 - HG3 LYS 76 far 0 87 0 - 4.8-5.7 HG1 THR 74 - HG3 LYS 76 far 0 87 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (1.46, 1.53, 24.82 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 LYS 86 - HG3 LYS 76 far 0 97 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2287 from cnoeabs.peaks (1.86, 1.53, 24.82 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 84 84 100 100 2.8-3.0 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 100 0 - 6.7-7.9 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.5-9.0 HB2 LYS 93 - HG3 LYS 76 far 0 92 0 - 8.5-9.5 HB3 LEU 126 - HG3 LYS 76 far 0 89 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2288 from cnoeabs.peaks (1.16, 1.53, 24.82 ppm; 2.84 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 72 - HG3 LYS 76 far 0 100 0 - 4.0-4.4 QG2 THR 92 - HG2 LYS 93 far 0 91 0 - 6.7-7.2 QD1 LEU 69 - HG3 LYS 76 far 0 100 0 - 7.2-7.5 QG2 THR 92 - HG3 LYS 76 far 0 97 0 - 7.8-8.2 QD1 LEU 69 - HG2 LYS 93 far 0 95 0 - 8.8-9.0 HB3 LEU 108 - HG3 LYS 76 far 0 78 0 - 8.9-9.6 HB2 LEU 72 - HG2 LYS 93 far 0 95 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (1.53, 1.53, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Peak 2290 from cnoeabs.peaks (1.53, 1.53, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Reference assignment not found: HD2 LYS 76 - HG3 LYS 76 Peak 2291 from cnoeabs.peaks (1.34, 1.53, 24.82 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.5-2.7 3.0=100 HB VAL 82 - HG3 LYS 76 far 0 71 0 - 5.0-5.7 HG2 LYS 85 - HG3 LYS 76 far 0 73 0 - 7.2-7.9 QB ALA 60 - HG2 LYS 93 far 0 93 0 - 9.0-9.4 HD3 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (2.76, 1.53, 24.82 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-3.7 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 75 0 - 6.9-8.4 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.3-10.4 HB3 ASN 84 - HG3 LYS 76 far 0 76 0 - 9.3-11.6 HE3 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (2.76, 1.53, 24.82 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-3.7 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 66 0 - 6.9-8.4 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.3-10.4 HB3 ASN 84 - HG3 LYS 76 far 0 85 0 - 9.3-11.6 HE3 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (6.79, 1.53, 27.80 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.9-3.5 3.0/2296=79, 6817/1.8=74...(41) QE TYR 112 - HD2 LYS 76 far 0 99 0 - 9.5-10.0 QE TYR 112 - HG3 PRO 57 far 0 75 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (4.15, 1.53, 27.80 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.9-2.7 2245/1.8=56, 2244=50...(27) HA LEU 64 - HG3 PRO 57 far 0 60 0 - 4.8-5.4 HG1 THR 74 - HD2 LYS 76 far 0 87 0 - 7.3-8.2 HA TRP 88 - HD2 LYS 76 far 0 87 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2297 from cnoeabs.peaks (1.46, 1.53, 27.80 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.8-3.6 3.5=100 HB3 LEU 66 - HG3 PRO 57 far 0 76 0 - 6.9-8.0 HB3 LYS 114 - HG3 PRO 57 far 0 60 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (1.86, 1.53, 27.80 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.5-3.9 3.5=100 HB3 LYS 85 - HD2 LYS 76 far 0 100 0 - 7.6-9.2 HG LEU 69 - HG3 PRO 57 far 0 78 0 - 7.9-8.3 HB2 LYS 93 - HD2 LYS 76 far 0 92 0 - 8.9-9.5 Violated in 1 structures by 0.00 A. Peak 2299 from cnoeabs.peaks (1.16, 1.53, 27.80 ppm; 3.18 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 64 + HG3 PRO 57 OK 46 46 100 100 2.9-3.4 2.1/11012=51, ~9879=36...(28) HB2 LEU 72 - HD2 LYS 76 far 0 100 0 - 4.8-5.4 QD1 LEU 26 - HG3 PRO 57 far 0 67 0 - 5.6-6.7 QD1 LEU 69 - HG3 PRO 57 far 0 78 0 - 6.2-6.4 QG2 THR 92 - HG3 PRO 57 far 0 73 0 - 7.6-8.4 HB3 LEU 108 - HG3 PRO 57 far 0 54 0 - 8.3-9.1 QD1 LEU 69 - HD2 LYS 76 far 0 100 0 - 8.7-9.2 QG2 THR 18 - HG3 PRO 57 far 0 48 0 - 9.4-16.9 QG2 THR 92 - HD2 LYS 76 far 0 97 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.53, 1.53, 27.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 HG3 PRO 57 + HG3 PRO 57 OK 74 74 - 100 Reference assignment not found: HG3 LYS 76 - HD2 LYS 76 Peak 2301 from cnoeabs.peaks (1.53, 1.53, 27.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 HG3 PRO 57 + HG3 PRO 57 OK 70 70 - 100 Peak 2302 from cnoeabs.peaks (1.34, 1.53, 27.80 ppm; 2.52 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HD2 LYS 76 far 0 71 0 - 7.9-8.2 HG2 LYS 85 - HD2 LYS 76 far 0 73 0 - 8.4-9.1 QB ALA 60 - HG3 PRO 57 far 0 76 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 2303 from cnoeabs.peaks (2.76, 1.53, 27.80 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 111 - HG3 PRO 57 poor 14 54 25 - 2.9-5.1 HE2 LYS 114 - HG3 PRO 57 far 0 79 0 - 6.5-10.4 HG3 MET 113 - HG3 PRO 57 far 0 74 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2304 from cnoeabs.peaks (2.76, 1.53, 27.80 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 111 - HG3 PRO 57 poor 15 62 25 - 2.9-5.1 HE2 LYS 114 - HG3 PRO 57 far 0 78 0 - 6.5-10.4 HG3 MET 113 - HG3 PRO 57 far 0 70 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (6.79, 1.34, 27.80 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HD3 LYS 76 OK 100 100 100 100 3.6-4.4 6817=100, 2295/1.8=84...(35) QE TYR 112 - HD3 LYS 76 far 0 99 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2307 from cnoeabs.peaks (4.15, 1.34, 27.80 ppm; 3.72 A increased from 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.0-3.6 2245=100, 2296/1.8=86...(25) HA TRP 88 - HD3 LYS 76 far 0 87 0 - 6.6-7.9 HG1 THR 74 - HD3 LYS 76 far 0 87 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 2308 from cnoeabs.peaks (1.46, 1.34, 27.80 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (1.86, 1.34, 27.80 ppm; 4.33 A increased from 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 0 100 0 - 6.4-9.5 HB2 LYS 93 - HD3 LYS 76 far 0 92 0 - 7.4-9.7 HG LEU 69 - HD3 LYS 76 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (1.16, 1.34, 27.80 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 72 - HD3 LYS 76 far 5 100 5 - 3.7-6.0 QD1 LEU 69 - HD3 LYS 76 far 0 100 0 - 7.8-9.5 QG2 THR 92 - HD3 LYS 76 far 0 97 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (1.53, 1.34, 27.80 ppm; 2.74 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 * HG3 LYS 76 + HD3 LYS 76 OK 97 100 100 97 2.5-2.7 3.0=79, 2285/2245=23...(18) HG3 LYS 85 - HD3 LYS 76 far 0 99 0 - 5.5-8.2 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (1.53, 1.34, 27.80 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HD3 LYS 76 OK 90 100 100 90 2.5-2.7 3.0=60, 2285/2245=18...(18) HG3 LYS 85 - HD3 LYS 76 far 0 97 0 - 5.5-8.2 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (1.34, 1.34, 27.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 76 + HD3 LYS 76 OK 100 100 - 100 Peak 2314 from cnoeabs.peaks (2.76, 1.34, 27.80 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 84 - HD3 LYS 76 far 0 76 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.76, 1.34, 27.80 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 84 - HD3 LYS 76 far 0 85 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (4.15, 2.76, 41.80 ppm; 5.79 A): 5 out of 9 assignments used, quality = 1.00: * HA LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.2-5.0 2296/3.0=100...(25) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.9-4.9 2296/3.0=100...(25) HB2 SER 44 + HB2 ASP 41 OK 76 77 100 99 4.4-5.4 10730/3.8=49, 895/3.0=46...(17) HA PHE 38 + HB2 ASP 41 OK 61 65 100 94 3.2-4.9 795/3.8=69, 796=47...(5) HA TRP 88 + HE2 LYS 76 OK 48 87 70 79 5.6-8.0 8991/8983=54...(7) HA TRP 88 - HE3 LYS 76 poor 17 85 20 - 5.8-7.9 HB3 SER 44 - HB2 ASP 41 poor 15 77 20 - 6.0-7.1 HG1 THR 74 - HE3 LYS 76 far 0 85 0 - 8.0-10.2 HG1 THR 74 - HE2 LYS 76 far 0 87 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.46, 2.76, 41.80 ppm; 3.58 A): 3 out of 8 assignments used, quality = 0.98: HB3 LYS 114 + HE2 LYS 114 OK 79 79 100 100 1.9-3.3 1.8/3811=49, 4.9=39...(21) * HB2 LYS 76 + HE2 LYS 76 OK 70 100 70 100 3.3-4.5 5.1=35, 3.0/2332=23...(39) HB2 LYS 76 + HE3 LYS 76 OK 69 99 70 100 2.3-4.8 5.1=35, 3.0/2332=24...(39) HB3 LYS 123 - HB2 ASP 41 far 0 78 0 - 9.0-11.3 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 9.4-12.6 HB3 LEU 66 - HE2 LYS 114 far 0 95 0 - 9.7-12.5 HB3 LEU 66 - HB2 ASP 41 far 0 78 0 - 9.7-11.4 HG3 LYS 86 - HE2 LYS 76 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (1.86, 2.76, 41.80 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.3-5.4 5.1=100 HB3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.7-5.5 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 40 99 50 81 6.0-9.3 3.0/8864=42, ~8864=27...(10) HB3 LYS 85 + HE2 LYS 76 OK 31 100 40 77 6.9-9.6 ~8864=35, 3.0/8864=33...(8) HB2 LYS 93 - HE2 LYS 76 lone 6 92 50 14 6.5-7.9 11056/11059=11, 2270=1 HB2 LYS 93 - HE3 LYS 76 lone 3 90 25 11 7.0-9.3 11056/8983=8 HB2 LYS 36 - HB2 ASP 41 far 0 68 0 - 8.4-11.0 HG LEU 69 - HE3 LYS 76 far 0 99 0 - 9.1-11.7 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 9.4-11.5 HG LEU 69 - HE2 LYS 114 far 0 97 0 - 9.5-13.6 HB3 LYS 48 - HB2 ASP 41 far 0 65 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.19 A): 3 out of 13 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.6-4.1 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.8-4.0 3.9=100 HB2 LEU 72 + HE2 LYS 76 OK 28 100 40 70 3.4-5.8 8537/8983=28...(10) HB2 LEU 72 - HE3 LYS 76 far 5 99 5 - 3.1-6.3 QD1 LEU 69 - HE3 LYS 76 far 0 99 0 - 7.2-9.6 QD1 LEU 69 - HE2 LYS 76 far 0 100 0 - 7.4-9.2 QG2 THR 92 - HE3 LYS 76 far 0 96 0 - 7.8-9.6 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 7.9-9.4 HG LEU 64 - HE2 LYS 114 far 0 63 0 - 8.4-12.4 QD1 LEU 26 - HB2 ASP 41 far 0 68 0 - 8.6-10.3 QD1 LEU 69 - HE2 LYS 114 far 0 97 0 - 8.8-12.5 HB3 LEU 108 - HE2 LYS 114 far 0 72 0 - 9.1-13.9 QD1 LEU 26 - HE2 LYS 114 far 0 86 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.57 A): 4 out of 12 assignments used, quality = 1.00: HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 * HG3 LYS 76 + HE2 LYS 76 OK 98 100 100 98 2.1-3.6 3.9=75, 2312/3.0=35...(14) HG3 LYS 76 + HE3 LYS 76 OK 97 99 100 98 2.2-3.7 3.9=75, 2312/3.0=35...(14) HG3 LYS 85 - HE3 LYS 76 far 0 98 0 - 5.8-8.3 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 99 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 83 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 79 0 - 7.9-12.4 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 9.3-10.4 HB2 LYS 123 - HB2 ASP 41 far 0 74 0 - 9.5-11.6 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2323 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.56 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 97 100 100 98 2.1-3.6 3.9=74, 2312/3.0=35...(14) HG3 LYS 76 + HE3 LYS 76 OK 97 99 100 98 2.2-3.7 3.9=74, 2312/3.0=35...(14) HG3 LYS 85 - HE3 LYS 76 far 0 95 0 - 5.8-8.3 HG3 PRO 57 - HE2 LYS 114 far 0 89 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 97 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 89 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 86 0 - 7.9-12.4 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 9.3-10.4 HB2 LYS 123 - HB2 ASP 41 far 0 68 0 - 9.5-11.6 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (1.34, 2.76, 41.80 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 HB VAL 82 - HE3 LYS 76 far 0 69 0 - 7.1-9.1 HB VAL 82 - HE2 LYS 76 far 0 71 0 - 7.2-8.8 HG2 LYS 85 - HE3 LYS 76 far 0 71 0 - 7.3-9.8 HG2 LYS 85 - HE2 LYS 76 far 0 73 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 70 70 - 100 Peak 2326 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 75 75 - 100 Reference assignment not found: HE3 LYS 76 - HE2 LYS 76 Peak 2329 from cnoeabs.peaks (4.15, 2.76, 41.80 ppm; 5.66 A): 5 out of 9 assignments used, quality = 1.00: * HA LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.9-4.9 2296/3.0=99, 2245/3.0=97...(25) HA LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.2-5.0 2296/3.0=99, 2245/3.0=97...(25) HB2 SER 44 + HB2 ASP 41 OK 88 88 100 99 4.4-5.4 10730/3.8=47, 895/3.0=45...(17) HA PHE 38 + HB2 ASP 41 OK 72 76 100 94 3.2-4.9 795/3.8=67, 796=50...(5) HA TRP 88 + HE2 LYS 76 OK 46 85 70 77 5.6-8.0 8991/8983=51...(7) HA TRP 88 - HE3 LYS 76 poor 17 87 20 - 5.8-7.9 HB3 SER 44 - HB2 ASP 41 far 9 88 10 - 6.0-7.1 HG1 THR 74 - HE3 LYS 76 far 0 87 0 - 8.0-10.2 HG1 THR 74 - HE2 LYS 76 far 0 85 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.46, 2.76, 41.80 ppm; 3.86 A): 3 out of 8 assignments used, quality = 0.99: HB2 LYS 76 + HE2 LYS 76 OK 79 99 80 100 3.3-4.5 5.1=44, ~2296=27...(39) HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 1.9-3.3 1.8/3811=58, 4.9=49...(21) * HB2 LYS 76 + HE3 LYS 76 OK 70 100 70 100 2.3-4.8 5.1=44, 3.0/2332=27...(39) HB3 LYS 123 - HB2 ASP 41 far 0 89 0 - 9.0-11.3 HG3 LYS 86 - HE3 LYS 76 far 0 97 0 - 9.4-12.6 HB3 LEU 66 - HE2 LYS 114 far 0 94 0 - 9.7-12.5 HB3 LEU 66 - HB2 ASP 41 far 0 89 0 - 9.7-11.4 HG3 LYS 86 - HE2 LYS 76 far 0 96 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (1.86, 2.76, 41.80 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.7-5.5 5.1=100 HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.3-5.4 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 40 100 50 80 6.0-9.3 3.0/8864=42, ~8864=27...(10) HB3 LYS 85 + HE2 LYS 76 OK 31 99 40 77 6.9-9.6 ~8864=35, 3.0/8864=33...(8) HB2 LYS 93 - HE2 LYS 76 lone 6 90 50 14 6.5-7.9 11056/11059=11, 2270=1 HB2 LYS 93 - HE3 LYS 76 lone 3 92 25 11 7.0-9.3 11056/11059=8 HB2 LYS 36 - HB2 ASP 41 far 0 80 0 - 8.4-11.0 HG LEU 69 - HE3 LYS 76 far 0 100 0 - 9.1-11.7 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 9.4-11.5 HG LEU 69 - HE2 LYS 114 far 0 96 0 - 9.5-13.6 HB3 LYS 48 - HB2 ASP 41 far 0 76 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.45 A): 3 out of 13 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.8-4.0 3.9=100 HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.6-4.1 3.9=100 HB2 LEU 72 + HE2 LYS 76 OK 59 99 80 75 3.4-5.8 8537/8983=30...(10) HB2 LEU 72 - HE3 LYS 76 far 10 100 10 - 3.1-6.3 QD1 LEU 69 - HE3 LYS 76 far 0 100 0 - 7.2-9.6 QD1 LEU 69 - HE2 LYS 76 far 0 99 0 - 7.4-9.2 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 7.8-9.6 QG2 THR 92 - HE2 LYS 76 far 0 96 0 - 7.9-9.4 HG LEU 64 - HE2 LYS 114 far 0 62 0 - 8.4-12.4 QD1 LEU 26 - HB2 ASP 41 far 0 80 0 - 8.6-10.3 QD1 LEU 69 - HE2 LYS 114 far 0 96 0 - 8.8-12.5 HB3 LEU 108 - HE2 LYS 114 far 0 71 0 - 9.1-13.9 QD1 LEU 26 - HE2 LYS 114 far 0 85 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2333 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.78 A): 4 out of 12 assignments used, quality = 1.00: HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 99 2.2-3.7 3.9=89, 2312/3.0=38...(15) HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 99 99 100 99 2.1-3.6 3.9=89, 2312/3.0=38...(14) HG3 LYS 85 - HE3 LYS 76 far 0 99 0 - 5.8-8.3 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 98 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 82 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 78 0 - 7.9-12.4 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 9.3-10.4 HB2 LYS 123 - HB2 ASP 41 far 0 85 0 - 9.5-11.6 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2334 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.77 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 99 2.2-3.7 3.9=88, 2312/3.0=38...(15) HG3 LYS 76 + HE2 LYS 76 OK 98 99 100 99 2.1-3.6 3.9=88, 2312/3.0=38...(14) HG3 LYS 85 - HE3 LYS 76 far 0 97 0 - 5.8-8.3 HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 95 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 88 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 85 0 - 7.9-12.4 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 9.3-10.4 HB2 LYS 123 - HB2 ASP 41 far 0 80 0 - 9.5-11.6 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (1.34, 2.76, 41.80 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HB VAL 82 - HE3 LYS 76 far 0 71 0 - 7.1-9.1 HB VAL 82 - HE2 LYS 76 far 0 69 0 - 7.2-8.8 HG2 LYS 85 - HE3 LYS 76 far 0 73 0 - 7.3-9.8 HG2 LYS 85 - HE2 LYS 76 far 0 71 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 2336 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 81 81 - 100 Reference assignment not found: HE2 LYS 76 - HE3 LYS 76 Peak 2337 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 87 87 - 100 Peak 2339 from cnoeabs.peaks (7.36, 3.51, 44.31 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA2 GLY 77 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (3.51, 3.51, 44.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA2 GLY 77 OK 100 100 - 100 Peak 2341 from cnoeabs.peaks (4.35, 3.51, 44.31 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 70 - HA2 GLY 77 far 0 60 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 2342 from cnoeabs.peaks (8.34, 3.51, 44.31 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA2 GLY 77 OK 100 100 100 100 3.1-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 2343 from cnoeabs.peaks (7.36, 4.35, 44.31 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA3 GLY 77 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (3.51, 4.35, 44.31 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA3 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (4.35, 4.35, 44.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA3 GLY 77 OK 100 100 - 100 Peak 2346 from cnoeabs.peaks (8.34, 4.35, 44.31 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA3 GLY 77 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (3.08, 3.08, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA2 GLY 78 OK 100 100 - 100 Peak 2349 from cnoeabs.peaks (4.28, 3.08, 43.05 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA2 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (8.34, 4.28, 43.05 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA3 GLY 78 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2352 from cnoeabs.peaks (3.08, 4.28, 43.05 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA3 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (4.28, 4.28, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA3 GLY 78 OK 100 100 - 100 Peak 2354 from cnoeabs.peaks (8.82, 4.28, 43.05 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + HA3 GLY 78 OK 100 100 100 100 2.4-2.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (8.82, 3.12, 58.71 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + HA LEU 79 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (3.12, 3.12, 58.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HA LEU 79 OK 100 100 - 100 Peak 2357 from cnoeabs.peaks (1.59, 3.12, 58.71 ppm; 4.69 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 ARG 109 - HA LEU 79 far 0 89 0 - 6.0-8.0 HB2 LEU 87 - HA LEU 79 far 0 83 0 - 7.1-10.2 HB2 LEU 126 - HA LEU 79 far 0 65 0 - 7.4-8.6 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 8.7-9.5 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 9.1-10.7 HG LEU 108 - HA LEU 79 far 0 96 0 - 9.2-10.4 HG3 ARG 124 - HA LEU 79 far 0 85 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (1.55, 3.12, 58.71 ppm; 4.60 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 109 - HA LEU 79 far 9 95 10 - 5.0-6.5 HG3 ARG 109 - HA LEU 79 far 0 60 0 - 6.0-8.0 QB ALA 135 - HA LEU 79 far 0 65 0 - 6.3-6.6 HG3 LYS 76 - HA LEU 79 far 0 76 0 - 6.8-7.8 HB2 LEU 126 - HA LEU 79 far 0 85 0 - 7.4-8.6 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 8.7-9.5 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 9.1-10.7 HD2 LYS 76 - HA LEU 79 far 0 85 0 - 9.2-9.7 HG3 ARG 124 - HA LEU 79 far 0 65 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (1.31, 3.12, 58.71 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.3-3.4 3.7=100 HG12 ILE 83 + HA LEU 79 OK 82 100 85 97 5.2-5.8 2401/4.0=39...(14) HG LEU 87 - HA LEU 79 far 0 99 0 - 8.4-8.7 HG2 LYS 85 - HA LEU 79 far 0 95 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (0.62, 3.12, 58.71 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 3.7-4.0 3.8=100 QD1 LEU 126 - HA LEU 79 far 0 87 0 - 5.1-5.5 QD2 LEU 64 - HA LEU 79 far 0 96 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2361 from cnoeabs.peaks (0.78, 3.12, 58.71 ppm; 3.25 A): 2 out of 9 assignments used, quality = 0.99: * QD1 LEU 79 + HA LEU 79 OK 97 100 100 97 1.9-2.2 2398=74, 8616/10006=28...(19) QG2 VAL 73 + HA LEU 79 OK 64 68 100 94 3.2-3.4 2.1/8715=60, ~8713=25...(13) QG2 THR 74 - HA LEU 79 far 0 100 0 - 5.3-5.6 QG1 VAL 80 - HA LEU 79 far 0 92 0 - 6.1-6.2 QD1 ILE 136 - HA LEU 79 far 0 71 0 - 6.5-6.9 QD2 LEU 126 - HA LEU 79 far 0 98 0 - 7.3-7.8 QD1 LEU 72 - HA LEU 79 far 0 73 0 - 8.8-9.1 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 8.9-9.4 QD2 LEU 72 - HA LEU 79 far 0 83 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (7.63, 3.12, 58.71 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HA LEU 79 OK 100 100 100 100 3.7-3.9 6896/10006=76...(13) Violated in 0 structures by 0.00 A. Peak 2364 from cnoeabs.peaks (1.37, 3.12, 58.71 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 82 + HA LEU 79 OK 100 100 100 100 3.2-3.4 2.1/10006=75...(14) HB2 ARG 109 - HA LEU 79 far 0 98 0 - 6.9-8.9 HG LEU 132 - HA LEU 79 far 0 99 0 - 8.0-8.5 HB2 LEU 69 - HA LEU 79 far 0 96 0 - 8.8-9.2 HD3 LYS 76 - HA LEU 79 far 0 71 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (3.12, 1.59, 41.06 ppm; 5.00 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-2.4 3.0=100 HA VAL 80 + HB2 LEU 79 OK 94 97 100 98 5.5-5.6 ~6860=43, 8745/1.8=38...(15) HD2 ARG 109 - HB2 LEU 79 far 0 97 0 - 5.9-8.9 HB3 ASN 96 - HB2 LEU 97 far 0 66 0 - 6.0-7.6 HA ALA 105 - HB2 LEU 97 far 0 63 0 - 8.0-8.6 HB2 TYR 70 - HB2 LEU 79 far 0 73 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (1.59, 1.59, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 HB2 LEU 97 + HB2 LEU 97 OK 69 69 - 100 Peak 2368 from cnoeabs.peaks (1.55, 1.59, 41.06 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 5.6-7.3 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 6.6-8.9 QB ALA 135 - HB2 LEU 79 far 0 65 0 - 7.0-7.3 HB2 LEU 126 - HB2 LEU 79 far 0 85 0 - 7.5-9.0 HG2 LYS 93 - HB2 LEU 97 far 0 49 0 - 7.9-8.8 HG3 ARG 124 - HB2 LEU 79 far 0 65 0 - 8.6-10.2 HG3 LYS 76 - HB2 LEU 79 far 0 76 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (1.31, 1.59, 41.06 ppm; 5.69 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 104 + HB2 LEU 97 OK 39 41 100 95 3.6-4.4 10129/10130=55...(12) HG12 ILE 83 - HB2 LEU 79 far 5 100 5 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (0.62, 1.59, 41.06 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 126 + HB2 LEU 79 OK 32 87 70 53 4.8-5.6 10350/3.6=50, 2402/2371=5 QD2 LEU 64 - HB2 LEU 97 far 0 67 0 - 6.3-7.6 QD2 LEU 64 - HB2 LEU 79 far 0 96 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (0.78, 1.59, 41.06 ppm; 5.04 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.4-2.5 3.1=100 QG2 VAL 73 + HB2 LEU 79 OK 68 68 100 100 3.8-4.5 ~8591=71, ~8591=67...(19) QG2 THR 74 + HB2 LEU 79 OK 41 100 100 41 5.0-5.4 6851/3.6=35, 2402/2370=8 QD1 ILE 136 - HB2 LEU 79 far 0 71 0 - 6.4-6.8 QD2 LEU 95 - HB2 LEU 97 far 0 73 0 - 6.4-6.6 QG1 VAL 80 - HB2 LEU 79 far 0 92 0 - 6.6-6.7 QD2 LEU 126 - HB2 LEU 79 far 0 98 0 - 7.4-8.0 QD2 LEU 72 - HB2 LEU 97 far 0 55 0 - 9.2-9.7 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 9.4-10.1 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (3.12, 1.55, 41.06 ppm; 5.31 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 96 97 100 100 4.2-4.5 3.6/8778=54, ~6860=49...(19) HD2 ARG 109 - HB3 LEU 79 far 0 97 0 - 6.0-8.6 HA LEU 79 - HB2 LEU 126 far 0 48 0 - 7.4-8.6 HA VAL 80 - HB2 LEU 126 far 0 43 0 - 8.5-9.0 HB2 TYR 70 - HB3 LEU 79 far 0 73 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (1.59, 1.55, 41.06 ppm; 4.67 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 6.6-8.7 HG3 ARG 124 - HB2 LEU 126 far 0 35 0 - 7.0-7.8 HB2 LEU 126 - HB3 LEU 79 far 0 65 0 - 7.0-8.0 HB2 LEU 79 - HB2 LEU 126 far 0 48 0 - 7.5-9.0 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 8.5-11.2 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 8.6-9.7 HG3 ARG 124 - HB3 LEU 79 far 0 85 0 - 9.3-10.6 HB2 LEU 87 - HB3 LEU 79 far 0 83 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (1.55, 1.55, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 79 + HB3 LEU 79 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 35 35 - 100 Peak 2377 from cnoeabs.peaks (1.31, 1.55, 41.06 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.3-2.5 3.0=100 HG12 ILE 83 + HB3 LEU 79 OK 100 100 100 100 6.2-6.7 ~8736=52, 11153/3.1=50...(23) HG LEU 79 - HB2 LEU 126 far 0 48 0 - 8.8-9.8 HG2 LYS 85 - HB2 LEU 126 far 0 41 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (0.62, 1.55, 41.06 ppm; 5.25 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-2.6 3.1=100 QD1 LEU 126 + HB3 LEU 79 OK 71 87 100 81 4.9-5.6 10350/3.6=58...(3) QD1 LEU 126 + HB2 LEU 126 OK 36 36 100 100 2.5-2.8 3.1=100 QD2 LEU 79 - HB2 LEU 126 far 0 48 0 - 8.1-9.0 QD2 LEU 64 - HB3 LEU 79 far 0 96 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (0.78, 1.55, 41.06 ppm; 5.28 A): 6 out of 11 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 QG1 VAL 80 + HB3 LEU 79 OK 91 92 100 99 5.2-5.6 2419/4.1=65...(15) QG2 VAL 73 + HB3 LEU 79 OK 68 68 100 100 5.2-5.7 2.1/8591=90, ~8715=68...(18) QG2 THR 74 + HB2 LEU 126 OK 48 48 100 100 5.0-5.8 ~9492=62, ~9492=60...(24) QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 2.0-2.3 3.1=100 QD1 ILE 136 + HB3 LEU 79 OK 29 71 60 68 5.5-6.3 9686/9599=47...(5) QG2 THR 74 - HB3 LEU 79 poor 20 100 30 66 5.6-6.2 9948/8591=38...(3) QG1 VAL 80 - HB2 LEU 126 far 0 40 0 - 7.0-7.5 QD2 LEU 126 - HB3 LEU 79 far 0 98 0 - 7.4-7.9 QD1 LEU 79 - HB2 LEU 126 far 0 48 0 - 8.1-9.2 QG2 VAL 73 - HB2 LEU 126 far 0 26 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (3.12, 1.31, 26.38 ppm; 6.29 A): 3 out of 10 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.3-3.4 3.7=100 HA VAL 80 + HG LEU 79 OK 97 97 100 100 3.0-3.6 ~6860=80, 8743/10979=56...(18) HD2 ARG 109 + HG LEU 79 OK 96 97 100 100 3.7-6.3 ~9275=44, 1.8/11019=43...(25) HB2 TRP 17 - HG13 ILE 58 poor 8 30 25 - 5.2-12.0 HA VAL 80 - HG2 LYS 85 far 0 53 0 - 7.4-7.8 HA LEU 79 - HG LEU 87 far 0 85 0 - 8.4-8.7 HA LEU 79 - HG2 LYS 85 far 0 58 0 - 8.6-9.2 HA ALA 105 - HG LEU 87 far 0 72 0 - 8.8-9.6 HA VAL 80 - HG LEU 87 far 0 78 0 - 8.9-10.8 HA ALA 105 - HG LEU 79 far 0 92 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (1.59, 1.31, 26.38 ppm; 4.88 A): 6 out of 16 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 87 + HG LEU 87 OK 64 64 100 100 2.4-2.9 3.0=100 HG3 ARG 109 + HG LEU 79 OK 57 89 65 99 4.4-6.4 ~2400=32, ~2392=29...(28) HD3 LYS 85 + HG2 LYS 85 OK 40 40 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG LEU 87 OK 35 44 80 99 3.3-6.7 ~10048=38, ~10051=33...(24) HD2 LYS 85 + HG2 LYS 85 OK 28 28 100 100 2.5-3.0 3.0=100 HD3 LYS 85 - HG LEU 87 poor 18 62 30 - 3.0-7.0 HB2 LEU 87 - HG2 LYS 85 far 4 42 10 - 5.4-6.0 HD3 LYS 61 - HG13 ILE 58 far 0 65 0 - 7.0-10.9 HB3 LEU 64 - HG13 ILE 58 far 0 45 0 - 7.6-7.9 HD2 LYS 61 - HG13 ILE 58 far 0 65 0 - 7.6-10.7 HB2 LEU 126 - HG LEU 79 far 0 65 0 - 8.8-9.8 HB2 LEU 87 - HG LEU 79 far 0 83 0 - 9.6-12.5 HG3 ARG 109 - HG2 LYS 85 far 0 46 0 - 9.8-11.3 HG LEU 108 - HG LEU 79 far 0 96 0 - 9.8-11.2 HB2 LEU 126 - HG2 LYS 85 far 0 31 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (1.55, 1.31, 26.38 ppm; 4.11 A): 7 out of 22 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 ARG 109 + HG LEU 79 OK 73 95 80 97 3.4-5.2 2400/2.1=35, 2392/2.1=31...(31) HG3 LYS 76 + HG LEU 87 OK 54 57 95 100 2.0-4.8 ~8665=41, ~10772=40...(32) HD2 LYS 76 + HG LEU 87 OK 49 65 75 99 3.5-6.6 8662/2.1=61, ~8665=59...(24) HD2 LYS 85 + HG2 LYS 85 OK 46 46 100 100 2.5-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 34 34 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG LEU 87 OK 20 69 30 98 3.3-6.7 10051/2.1=33, ~10048=27...(24) HD3 LYS 85 - HG LEU 87 poor 13 53 25 - 3.0-7.0 HG3 ARG 109 - HG LEU 79 far 3 60 5 - 4.4-6.4 QB ALA 135 - HG LEU 79 far 0 65 0 - 4.8-5.1 QB ALA 135 - HG2 LYS 85 far 0 31 0 - 5.8-6.4 HG3 ARG 55 - HG13 ILE 58 far 0 64 0 - 6.0-9.3 HG2 ARG 55 - HG13 ILE 58 far 0 63 0 - 6.1-9.5 HG3 LYS 76 - HG2 LYS 85 far 0 37 0 - 7.2-7.9 QB ALA 135 - HG LEU 87 far 0 49 0 - 7.7-10.0 HD2 LYS 76 - HG2 LYS 85 far 0 43 0 - 8.4-9.1 HB2 LEU 126 - HG LEU 79 far 0 85 0 - 8.8-9.8 HG2 ARG 109 - HG LEU 87 far 0 75 0 - 9.5-11.4 HG2 ARG 109 - HG2 LYS 85 far 0 51 0 - 9.7-11.0 HG3 LYS 76 - HG LEU 79 far 0 76 0 - 9.8-10.9 HG3 ARG 109 - HG2 LYS 85 far 0 28 0 - 9.8-11.3 HB2 LEU 126 - HG2 LYS 85 far 0 43 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (1.31, 1.31, 26.38 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 82 82 - 100 HG2 LYS 85 + HG2 LYS 85 OK 51 51 - 100 HG13 ILE 58 + HG13 ILE 58 OK 50 50 - 100 Peak 2386 from cnoeabs.peaks (0.62, 1.31, 26.38 ppm; 3.36 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 - HG13 ILE 58 far 0 44 0 - 6.3-7.3 QD1 LEU 126 - HG LEU 79 far 0 87 0 - 6.8-7.4 QD2 LEU 64 - HG13 ILE 58 far 0 58 0 - 8.3-8.6 QD1 LEU 126 - HG LEU 87 far 0 67 0 - 8.8-9.6 QD1 LEU 126 - HG2 LYS 85 far 0 45 0 - 9.0-9.6 QD2 LEU 64 - HG LEU 79 far 0 96 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (0.78, 1.31, 26.38 ppm; 4.57 A): 3 out of 19 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 80 + HG LEU 79 OK 81 92 95 92 4.7-5.2 3.2/8744=31, 8760=24...(19) QD1 ILE 136 + HG LEU 79 OK 46 71 100 65 3.9-4.3 9686/10979=41...(11) QG2 VAL 73 - HG LEU 79 far 0 68 0 - 5.4-5.7 QD1 LEU 72 - HG LEU 87 far 0 55 0 - 5.5-8.2 QG1 VAL 80 - HG2 LYS 85 far 0 49 0 - 5.9-6.3 QG2 VAL 73 - HG LEU 87 far 0 51 0 - 6.1-7.4 QG2 THR 74 - HG LEU 79 far 0 100 0 - 7.4-7.8 QD2 LEU 72 - HG LEU 87 far 0 64 0 - 7.6-10.1 QD1 LEU 79 - HG LEU 87 far 0 85 0 - 7.9-8.4 QG1 VAL 80 - HG LEU 87 far 0 72 0 - 8.1-10.2 QD1 LEU 79 - HG2 LYS 85 far 0 58 0 - 8.2-8.7 QD2 LEU 95 - HG LEU 87 far 0 84 0 - 8.7-11.0 QG2 VAL 73 - HG2 LYS 85 far 0 33 0 - 8.9-9.3 QD1 ILE 136 - HG2 LYS 85 far 0 34 0 - 9.1-9.7 QD2 LEU 126 - HG LEU 79 far 0 98 0 - 9.1-9.7 QG2 THR 74 - HG LEU 87 far 0 84 0 - 9.1-10.3 QD2 LEU 126 - HG2 LYS 85 far 0 55 0 - 9.4-10.1 QD2 LEU 126 - HG LEU 87 far 0 80 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2389 from cnoeabs.peaks (8.82, 0.62, 26.93 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + QD2 LEU 79 OK 100 100 100 100 4.1-4.2 4.9=92, 6852/6860=56...(9) Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (3.12, 0.62, 26.93 ppm; 4.25 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.7-4.0 3.8=100 HD2 ARG 109 + QD2 LEU 79 OK 67 97 70 98 3.1-5.7 9338/8735=34...(25) HA VAL 80 + QD2 LEU 79 OK 61 97 65 98 4.3-5.0 2.8/6860=64, 8744/2.1=32...(15) HB2 TYR 70 - QD2 LEU 79 far 0 73 0 - 8.1-9.1 HA ALA 105 - QD2 LEU 79 far 0 92 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (1.59, 0.62, 26.93 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.5 3.1=100 HG3 ARG 109 - QD2 LEU 79 far 4 89 5 - 4.2-6.3 HB2 LEU 126 - QD2 LEU 79 far 0 65 0 - 8.1-9.0 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 8.2-9.3 HG3 ARG 124 - QD2 LEU 79 far 0 85 0 - 8.6-10.3 HB2 LEU 87 - QD2 LEU 79 far 0 83 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (1.55, 0.62, 26.93 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.2-2.6 3.1=100 HG2 ARG 109 + QD2 LEU 79 OK 75 95 80 99 3.6-5.3 9336/8735=40...(38) HG3 ARG 109 - QD2 LEU 79 far 3 60 5 - 4.2-6.3 QB ALA 135 - QD2 LEU 79 far 0 65 0 - 5.4-5.8 HB2 LEU 126 - QD2 LEU 79 far 0 85 0 - 8.1-9.0 HG3 ARG 124 - QD2 LEU 79 far 0 65 0 - 8.6-10.3 HG3 LYS 76 - QD2 LEU 79 far 0 76 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2393 from cnoeabs.peaks (1.31, 0.62, 26.93 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 - QD2 LEU 79 far 0 100 0 - 4.7-5.2 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (0.62, 0.62, 26.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 79 + QD2 LEU 79 OK 100 100 - 100 Peak 2395 from cnoeabs.peaks (0.78, 0.62, 26.93 ppm; 2.95 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 136 - QD2 LEU 79 far 0 71 0 - 3.9-4.5 QG2 VAL 73 - QD2 LEU 79 far 0 68 0 - 4.5-4.8 QG1 VAL 80 - QD2 LEU 79 far 0 92 0 - 5.2-5.8 QG2 THR 74 - QD2 LEU 79 far 0 100 0 - 5.8-6.3 QD2 LEU 126 - QD2 LEU 79 far 0 98 0 - 7.9-8.5 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 8.8-9.3 QD2 LEU 72 - QD2 LEU 79 far 0 83 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (8.82, 0.78, 22.56 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 79 + QD1 LEU 79 OK 100 100 100 100 4.0-4.2 4.2=98, 2.8/2398=61...(8) H LEU 79 + QG2 THR 74 OK 80 88 100 91 4.0-4.3 6851=48, 3.6/8705=35...(8) H LEU 79 - QD2 LEU 126 far 0 56 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (3.12, 0.78, 22.56 ppm; 3.19 A): 2 out of 18 assignments used, quality = 0.96: * HA LEU 79 + QD1 LEU 79 OK 94 100 100 94 1.9-2.2 2361=57, 10006/8616=23...(18) HD2 ARG 109 + QD1 LEU 79 OK 33 97 40 86 2.3-5.2 3568/9271=23...(21) HB2 TYR 70 - QG2 THR 74 poor 15 58 25 - 3.5-4.4 HA VAL 80 - QD1 LEU 79 far 0 97 0 - 3.9-4.3 HA LEU 79 - QG2 THR 74 far 0 88 0 - 5.3-5.6 HB3 ASN 96 - QD2 LEU 95 far 0 89 0 - 6.0-6.2 HB2 TYR 70 - QD2 LEU 95 far 0 67 0 - 6.7-7.3 HA ALA 105 - QD1 LEU 79 far 0 92 0 - 6.7-7.3 HA LEU 79 - QD2 LEU 126 far 0 56 0 - 7.3-7.8 HA ALA 105 - QD2 LEU 95 far 0 86 0 - 8.0-8.7 HB2 TYR 70 - QD2 LEU 126 far 0 34 0 - 8.0-9.1 HB2 TYR 70 - QD1 LEU 79 far 0 73 0 - 8.0-9.0 HB3 PHE 106 - QD1 LEU 79 far 0 100 0 - 8.3-9.9 HA VAL 80 - QG2 THR 74 far 0 82 0 - 8.7-8.9 HA LEU 79 - QD2 LEU 95 far 0 97 0 - 8.9-9.4 HA VAL 80 - QD2 LEU 126 far 0 50 0 - 8.9-9.4 HA LEU 39 - QD2 LEU 95 far 0 80 0 - 9.7-10.0 HA LEU 39 - QG2 THR 74 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (1.59, 0.78, 22.56 ppm; 3.49 A): 4 out of 27 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.4-2.5 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 59 69 95 90 2.7-4.2 1.8/11070=36, 11073=30...(10) HG3 ARG 109 + QD1 LEU 79 OK 45 89 55 93 2.9-4.9 3.9/9271=37, 3.0/9275=18...(22) HB2 LEU 126 + QD2 LEU 126 OK 30 30 100 100 2.0-2.3 3.1=100 HG3 ARG 124 - QD2 LEU 126 far 0 41 0 - 4.2-5.3 HB2 LEU 79 - QG2 THR 74 far 0 88 0 - 5.0-5.4 HB2 LEU 126 - QG2 THR 74 far 0 51 0 - 5.0-5.8 HG LEU 108 - QD2 LEU 95 far 0 90 0 - 6.2-6.9 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 6.3-7.5 HB3 LEU 64 - QD2 LEU 95 far 0 74 0 - 6.4-7.0 HB2 LEU 97 - QD2 LEU 95 far 0 92 0 - 6.4-6.6 HB2 LEU 66 - QD2 LEU 95 far 0 65 0 - 6.6-6.9 HB2 LEU 87 - QD1 LEU 79 far 0 83 0 - 6.8-9.4 HB2 LEU 79 - QD2 LEU 126 far 0 56 0 - 7.4-8.0 HD2 LYS 85 - QD2 LEU 126 far 0 27 0 - 7.9-9.1 HB2 LEU 126 - QD1 LEU 79 far 0 65 0 - 8.1-9.2 HD3 LYS 85 - QD2 LEU 126 far 0 38 0 - 8.3-10.3 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 8.7-9.4 HB2 LEU 87 - QD2 LEU 95 far 0 76 0 - 8.8-11.1 HB2 LEU 87 - QG2 THR 74 far 0 67 0 - 8.9-11.5 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 9.1-10.2 HG3 ARG 124 - QD1 LEU 79 far 0 85 0 - 9.4-10.8 HB2 LEU 79 - QD2 LEU 95 far 0 97 0 - 9.4-10.1 HB2 LEU 66 - QG2 THR 74 far 0 56 0 - 9.6-10.0 HD2 LYS 85 - QG2 THR 74 far 0 47 0 - 9.6-10.3 HB2 LEU 87 - QD2 LEU 126 far 0 40 0 - 9.7-11.9 HD3 LYS 85 - QG2 THR 74 far 0 65 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.55, 0.78, 22.56 ppm; 3.50 A): 5 out of 33 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 HG2 ARG 109 + QD1 LEU 79 OK 90 95 100 95 2.0-3.5 3.9/9271=37, 2392/2.1=23...(27) HG3 ARG 124 + QG2 THR 74 OK 43 51 95 88 2.7-4.2 1.8/11070=36...(10) HB2 LEU 126 + QD2 LEU 126 OK 41 41 100 100 2.0-2.3 3.1=100 HG3 ARG 109 + QD1 LEU 79 OK 30 60 55 92 2.9-4.9 3.9/9271=37, 3.0/9275=18...(22) HG3 ARG 124 - QD2 LEU 126 far 0 30 0 - 4.2-5.3 QB ALA 135 - QD1 LEU 79 far 0 65 0 - 4.9-5.3 HB2 LEU 126 - QG2 THR 74 far 0 69 0 - 5.0-5.8 HB2 LEU 29 - QD2 LEU 95 far 0 62 0 - 5.1-6.9 HB3 LEU 79 - QG2 THR 74 far 0 88 0 - 5.6-6.2 HB2 LEU 66 - QD2 LEU 95 far 0 74 0 - 6.6-6.9 HG2 LYS 93 - QD2 LEU 95 far 0 69 0 - 6.9-7.5 HG3 LYS 76 - QD1 LEU 79 far 0 76 0 - 6.9-7.8 HG3 LYS 76 - QG2 THR 74 far 0 60 0 - 7.1-7.8 HB3 LEU 79 - QD2 LEU 126 far 0 56 0 - 7.4-7.9 HD2 LYS 76 - QG2 THR 74 far 0 69 0 - 7.7-8.1 HD2 LYS 76 - QD2 LEU 126 far 0 41 0 - 7.7-8.5 HG3 LYS 76 - QD2 LEU 95 far 0 69 0 - 7.7-8.2 HD2 LYS 85 - QD2 LEU 126 far 0 44 0 - 7.9-9.1 HB2 LEU 126 - QD1 LEU 79 far 0 85 0 - 8.1-9.2 HG3 LYS 76 - QD2 LEU 126 far 0 35 0 - 8.3-9.0 HD3 LYS 85 - QD2 LEU 126 far 0 32 0 - 8.3-10.3 HD2 LYS 76 - QD2 LEU 95 far 0 78 0 - 8.5-9.2 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 8.7-9.4 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 9.1-10.2 QB ALA 135 - QD2 LEU 126 far 0 30 0 - 9.1-9.7 QB ALA 135 - QG2 THR 74 far 0 51 0 - 9.3-9.6 HD2 LYS 76 - QD1 LEU 79 far 0 85 0 - 9.4-9.8 HG3 ARG 124 - QD1 LEU 79 far 0 65 0 - 9.4-10.8 HG2 ARG 109 - QG2 THR 74 far 0 79 0 - 9.6-10.6 HB2 LEU 66 - QG2 THR 74 far 0 65 0 - 9.6-10.0 HD2 LYS 85 - QG2 THR 74 far 0 73 0 - 9.6-10.3 HD3 LYS 85 - QG2 THR 74 far 0 56 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2401 from cnoeabs.peaks (1.31, 0.78, 22.56 ppm; 3.08 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD1 LEU 79 OK 89 100 100 89 2.8-3.5 4.4/9937=17, 11153=15...(23) QB ALA 104 - QD2 LEU 95 far 0 60 0 - 6.8-7.4 HG LEU 79 - QG2 THR 74 far 0 88 0 - 7.4-7.8 HG LEU 87 - QD1 LEU 79 far 0 99 0 - 7.9-8.4 HG2 LYS 85 - QD1 LEU 79 far 0 95 0 - 8.2-8.7 QB ALA 104 - QD1 LEU 79 far 0 65 0 - 8.4-8.9 HG LEU 87 - QD2 LEU 95 far 0 94 0 - 8.7-11.0 HG LEU 79 - QD2 LEU 126 far 0 56 0 - 9.1-9.7 HG LEU 87 - QG2 THR 74 far 0 85 0 - 9.1-10.3 HG2 LYS 85 - QD2 LEU 126 far 0 48 0 - 9.4-10.1 HG12 ILE 83 - QG2 THR 74 far 0 87 0 - 9.8-10.4 HG LEU 87 - QD2 LEU 126 far 0 53 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (0.62, 0.78, 22.56 ppm; 2.67 A): 3 out of 13 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 67 71 100 95 1.8-2.2 4304=38, 9492/2.1=27...(28) QD1 LEU 126 + QD2 LEU 126 OK 42 42 100 100 1.9-2.1 2.1=100 QD2 LEU 64 - QD2 LEU 95 far 0 90 0 - 5.0-5.3 QD2 LEU 79 - QG2 THR 74 far 0 88 0 - 5.8-6.3 QD1 LEU 126 - QD1 LEU 79 far 0 87 0 - 5.8-6.3 QD2 LEU 64 - QD1 LEU 79 far 0 96 0 - 6.3-6.9 QD1 ILE 56 - QD2 LEU 95 far 0 72 0 - 7.4-8.6 QD2 LEU 79 - QD2 LEU 126 far 0 56 0 - 7.9-8.5 QD2 LEU 79 - QD2 LEU 95 far 0 97 0 - 8.8-9.3 QD2 LEU 64 - QG2 THR 74 far 0 80 0 - 8.9-9.4 QD1 LEU 126 - QD2 LEU 95 far 0 80 0 - 9.3-9.6 QD1 ILE 56 - QD1 LEU 79 far 0 78 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2403 from cnoeabs.peaks (0.78, 0.78, 22.56 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 88 88 - 100 QD2 LEU 126 + QD2 LEU 126 OK 52 52 - 100 Peak 2405 from cnoeabs.peaks (8.49, 3.13, 67.65 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HA VAL 80 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (3.13, 3.13, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 80 + HA VAL 80 OK 100 100 - 100 Peak 2407 from cnoeabs.peaks (1.82, 3.13, 67.65 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HA VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 126 - HA VAL 80 far 0 76 0 - 7.8-8.1 HD3 LYS 86 - HA VAL 80 far 0 89 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 2408 from cnoeabs.peaks (0.80, 3.13, 67.65 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + HA VAL 80 OK 100 100 100 100 2.3-2.4 3.2=100 QD1 LEU 79 - HA VAL 80 far 0 92 0 - 3.9-4.3 QG2 THR 74 - HA VAL 80 far 0 95 0 - 8.7-8.9 QD2 LEU 126 - HA VAL 80 far 0 99 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (0.89, 3.13, 67.65 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + HA VAL 80 OK 100 100 100 100 2.3-2.4 2426=100, 6865/2.8=48...(13) QG2 ILE 136 - HA VAL 80 far 0 97 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 2410 from cnoeabs.peaks (7.33, 3.13, 67.65 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HA VAL 80 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 109 - HA VAL 80 far 0 93 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (7.90, 3.13, 67.65 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA VAL 80 OK 100 100 100 100 3.4-3.8 6914/8742=74...(20) HD22 ASN 139 - HA VAL 80 far 0 100 0 - 7.2-7.7 H ASN 139 - HA VAL 80 far 0 65 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (1.75, 3.13, 67.65 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 83 + HA VAL 80 OK 100 100 100 100 2.7-3.0 2505=71, 3.2/8742=60...(19) HB2 GLU 81 - HA VAL 80 far 0 93 0 - 5.6-5.6 HB3 GLU 81 - HA VAL 80 far 0 68 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (8.49, 1.82, 30.54 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HB VAL 80 OK 100 100 100 100 2.6-2.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (3.13, 1.82, 30.54 ppm; 5.36 A): 2 out of 8 assignments used, quality = 1.00: * HA VAL 80 + HB VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 79 + HB VAL 80 OK 92 97 100 95 5.8-6.0 ~9963=39, 6870/6873=35...(12) HB2 TYR 70 - HB3 MET 68 far 0 81 0 - 7.0-8.0 HB3 ASN 96 - HB3 MET 68 far 0 60 0 - 7.3-7.6 HD3 ARG 145 - HB2 ARG 141 far 0 80 0 - 8.3-15.8 HD2 ARG 109 - HB VAL 80 far 0 78 0 - 8.4-10.1 HD2 ARG 145 - HB2 ARG 141 far 0 78 0 - 9.2-16.4 HA LEU 39 - HB3 MET 68 far 0 88 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (1.82, 1.82, 30.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HB VAL 80 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 95 95 - 100 HB3 MET 68 + HB3 MET 68 OK 88 88 - 100 Peak 2416 from cnoeabs.peaks (0.80, 1.82, 30.54 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HB3 MET 68 OK 69 71 100 97 1.8-1.9 8430/1.8=47...(21) QD1 LEU 95 - HB3 MET 68 poor 14 69 20 - 3.7-3.9 QD1 LEU 79 - HB VAL 80 far 0 92 0 - 5.8-6.1 QD2 LEU 126 - HB VAL 80 far 0 99 0 - 7.1-7.7 QG2 THR 74 - HB VAL 80 far 0 95 0 - 8.1-8.4 QG2 THR 74 - HB3 MET 68 far 0 81 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (0.89, 1.82, 30.54 ppm; 3.69 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB3 MET 68 far 0 67 0 - 4.6-4.8 QD1 LEU 97 - HB3 MET 68 far 0 81 0 - 6.1-6.7 HB2 LEU 64 - HB3 MET 68 far 0 58 0 - 7.0-8.2 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 7.0-8.9 QG2 ILE 56 - HB3 MET 68 far 0 51 0 - 7.9-8.6 QG1 VAL 63 - HB3 MET 68 far 0 81 0 - 8.5-9.0 QD1 ILE 101 - HB3 MET 68 far 0 87 0 - 9.2-9.8 QG2 ILE 136 - HB VAL 80 far 0 97 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (7.33, 1.82, 30.54 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.4-2.7 6873=100, 6874/2.1=82...(14) H ASP 30 - HB3 MET 68 far 0 65 0 - 6.8-7.7 QD TYR 115 - HB3 MET 68 far 0 60 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2419 from cnoeabs.peaks (8.49, 0.80, 21.79 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * H VAL 80 + QG1 VAL 80 OK 100 100 100 100 3.7-3.8 4.0=99, 6865/2.1=84...(16) H LYS 123 - QG2 THR 74 far 0 32 0 - 6.5-6.9 H VAL 80 - QG2 THR 74 far 0 60 0 - 6.6-6.9 H VAL 80 - QD2 LEU 126 far 0 93 0 - 6.9-7.5 H LYS 123 - QD2 LEU 126 far 0 55 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (3.13, 0.80, 21.79 ppm; 3.23 A): 1 out of 10 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.3-2.4 3.2=100 HB2 TYR 70 - QG2 THR 74 poor 13 52 25 - 3.5-4.4 HA LEU 79 - QG2 THR 74 far 0 54 0 - 5.3-5.6 HA LEU 79 - QG1 VAL 80 far 0 97 0 - 6.1-6.2 HD2 ARG 109 - QG1 VAL 80 far 0 78 0 - 6.3-7.6 HA LEU 79 - QD2 LEU 126 far 0 86 0 - 7.3-7.8 HB2 TYR 70 - QD2 LEU 126 far 0 84 0 - 8.0-9.1 HA VAL 80 - QG2 THR 74 far 0 60 0 - 8.7-8.9 HA VAL 80 - QD2 LEU 126 far 0 93 0 - 8.9-9.4 HA LEU 39 - QG2 THR 74 far 0 57 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (1.82, 0.80, 21.79 ppm; 2.79 A): 2 out of 12 assignments used, quality = 1.00: * HB VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 126 + QD2 LEU 126 OK 63 65 100 97 3.1-3.2 3.1=70, 1.8/4308=48...(10) HB2 ARG 124 - QG2 THR 74 poor 18 48 55 67 2.9-3.8 3.0/11073=16...(9) HB3 LEU 126 - QG2 THR 74 far 0 38 0 - 4.4-5.2 HB2 ARG 124 - QD2 LEU 126 far 0 79 0 - 4.5-4.8 HB3 LEU 72 - QG2 THR 74 far 0 56 0 - 6.4-6.6 HB3 LEU 126 - QG1 VAL 80 far 0 76 0 - 6.6-7.0 HB VAL 80 - QD2 LEU 126 far 0 93 0 - 7.1-7.7 HD3 LYS 86 - QG1 VAL 80 far 0 89 0 - 7.1-9.4 HB VAL 80 - QG2 THR 74 far 0 60 0 - 8.1-8.4 HB3 MET 68 - QG2 THR 74 far 0 58 0 - 8.9-9.2 HB3 LEU 72 - QD2 LEU 126 far 0 89 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (0.80, 0.80, 21.79 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 80 + QG1 VAL 80 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 91 91 - 100 QG2 THR 74 + QG2 THR 74 OK 52 52 - 100 Peak 2423 from cnoeabs.peaks (0.89, 0.80, 21.79 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 ILE 136 - QG1 VAL 80 far 0 97 0 - 6.4-6.8 QG2 VAL 80 - QD2 LEU 126 far 0 93 0 - 6.6-7.2 QG2 VAL 80 - QG2 THR 74 far 0 60 0 - 6.8-7.2 HB3 LEU 42 - QG2 THR 74 far 0 35 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (7.33, 0.80, 21.79 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 81 + QG1 VAL 80 OK 100 100 100 100 3.4-3.6 6874=100, 6873/2.1=67...(15) H GLU 81 - QD2 LEU 126 far 0 93 0 - 6.3-6.8 H GLU 81 - QG2 THR 74 far 0 60 0 - 7.0-7.3 H ARG 109 - QG1 VAL 80 far 0 93 0 - 9.7-10.3 QD TYR 115 - QG2 THR 74 far 0 37 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2425 from cnoeabs.peaks (8.49, 0.89, 24.85 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.0-2.1 6865=100, 2.8/2426=64...(13) Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (3.13, 0.89, 24.85 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.3-2.4 2409=92, 2.8/6865=46...(12) HA LEU 79 - QG2 VAL 80 far 0 97 0 - 4.9-5.0 HD2 ARG 109 - QG2 VAL 80 far 0 78 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (1.82, 0.89, 24.85 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 126 - QG2 VAL 80 far 0 76 0 - 5.0-5.5 HB2 ARG 124 - QG2 VAL 80 far 0 90 0 - 8.0-9.0 HD3 LYS 86 - QG2 VAL 80 far 0 89 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (0.80, 0.89, 24.85 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 79 - QG2 VAL 80 far 0 92 0 - 4.3-4.6 QD2 LEU 126 - QG2 VAL 80 far 0 99 0 - 6.6-7.2 QG2 THR 74 - QG2 VAL 80 far 0 95 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (0.89, 0.89, 24.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 80 + QG2 VAL 80 OK 100 100 - 100 Peak 2430 from cnoeabs.peaks (7.33, 0.89, 24.85 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + QG2 VAL 80 OK 100 100 100 100 3.6-3.8 6875=100, 6874/2.1=87...(15) H ARG 109 - QG2 VAL 80 far 0 93 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (7.33, 4.02, 58.92 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.8 2.9=100 H ARG 35 - HA GLU 37 far 0 73 0 - 6.6-7.0 QD PHE 43 - HA GLU 37 far 0 71 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (4.02, 4.02, 58.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 HA GLU 37 + HA GLU 37 OK 92 92 - 100 Peak 2433 from cnoeabs.peaks (1.74, 4.02, 58.92 ppm; 3.54 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.9-2.9 3.0=100 HD2 LYS 36 + HA GLU 37 OK 30 90 35 96 2.9-5.4 6222/2.8=44...(22) HB ILE 83 - HA GLU 81 far 0 93 0 - 5.0-5.5 HB3 ARG 35 - HA GLU 37 far 0 50 0 - 7.6-8.5 HB3 ARG 109 - HA GLU 81 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (1.73, 4.02, 58.92 ppm; 3.55 A): 3 out of 7 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.8-2.8 3.0=100 HD2 LYS 36 + HA GLU 37 OK 30 91 35 95 2.9-5.4 6222/2.8=45, ~6223=31...(21) HB ILE 83 - HA GLU 81 far 0 68 0 - 5.0-5.5 HB2 LYS 85 - HA GLU 81 far 0 65 0 - 5.4-6.3 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.3-8.3 HB3 ARG 109 - HA GLU 81 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (2.14, 4.02, 58.92 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.3-3.5 3.7=86, 1.8/2436=73...(14) HB VAL 73 - HA GLU 81 far 0 81 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (2.29, 4.02, 58.92 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-2.1 3.7=85, 1.8/2435=72...(13) HG2 GLU 131 - HA GLU 81 far 0 95 0 - 6.4-9.1 HG2 GLU 120 - HA GLU 81 far 0 96 0 - 9.6-11.4 HG3 GLU 120 - HA GLU 81 far 0 63 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2437 from cnoeabs.peaks (7.63, 4.02, 58.92 ppm; 3.79 A increased from 3.56 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HA GLU 81 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (8.89, 4.02, 58.92 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HA GLU 81 OK 100 100 100 100 3.3-3.6 6919=100, 6930/2439=62...(15) H LYS 34 - HA GLU 37 far 0 91 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (2.71, 4.02, 58.92 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 84 + HA GLU 81 OK 100 100 100 100 2.5-4.4 2553=85, 1.8/2561=63...(10) HB2 PHE 38 - HA GLU 37 far 0 83 0 - 5.6-5.7 HB2 PHE 43 - HA GLU 37 far 0 50 0 - 8.5-9.0 HB2 ASP 32 - HA GLU 37 far 0 67 0 - 9.3-10.7 Violated in 3 structures by 0.05 A. Peak 2440 from cnoeabs.peaks (2.78, 4.02, 58.92 ppm; 3.97 A): 3 out of 6 assignments used, quality = 1.00: * HB3 ASN 84 + HA GLU 81 OK 99 100 100 99 2.5-4.5 2561=72, 1.8/2553=70...(9) HB3 ASP 40 + HA GLU 37 OK 50 55 100 92 2.6-3.0 1.8/877=63, 4.4/6289=31...(11) HB2 ASP 41 + HA GLU 37 OK 32 88 70 53 3.7-5.7 3.8/6289=35, 796/4.9=21...(4) HB3 ASP 41 - HA GLU 37 far 4 75 5 - 4.5-6.1 HE3 LYS 76 - HA GLU 81 far 0 85 0 - 8.7-11.0 HE2 LYS 76 - HA GLU 81 far 0 76 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (7.33, 1.74, 29.11 ppm; 3.83 A): 4 out of 8 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.1 4.0=90, 6880/3.0=51...(18) H GLU 81 + HB3 GLU 81 OK 87 87 100 100 3.2-3.3 4.0=90, 6880/3.0=51...(17) H ARG 35 + HD2 LYS 36 OK 45 73 80 77 3.2-6.1 6194/6207=45...(6) H ARG 109 + HB3 ARG 109 OK 33 33 100 100 2.1-2.7 4.0=90, 7292/1.8=77...(14) H ASP 30 - HD2 LYS 36 far 0 67 0 - 7.9-10.6 QD PHE 43 - HD2 LYS 36 far 0 71 0 - 8.6-11.2 H GLU 81 - HB3 ARG 109 far 0 39 0 - 9.3-10.9 QD TYR 115 - HB3 ARG 109 far 0 23 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (4.02, 1.74, 29.11 ppm; 4.00 A): 3 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.9-2.9 3.0=100 HA GLU 37 + HD2 LYS 36 OK 41 92 45 99 2.9-5.4 2.8/6222=57...(24) HB THR 107 - HB3 ARG 109 far 0 39 0 - 6.6-7.2 HB2 SER 103 - HB3 ARG 109 far 0 36 0 - 7.4-8.4 HA MET 113 - HB3 ARG 109 far 0 24 0 - 7.8-8.6 HA LEU 69 - HB3 ARG 109 far 0 23 0 - 9.6-11.1 HA GLU 81 - HB3 ARG 109 far 0 39 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (1.74, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 90 90 - 100 HB3 GLU 81 + HB3 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 30 30 - 100 Peak 2444 from cnoeabs.peaks (1.73, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLU 81 + HB2 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 91 91 - 100 HB3 GLU 81 + HB3 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 39 39 - 100 Reference assignment not found: HB3 GLU 81 - HB2 GLU 81 Peak 2445 from cnoeabs.peaks (2.14, 1.74, 29.11 ppm; 3.71 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-2.2 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 35 0 - 6.7-9.3 HB VAL 73 - HB2 GLU 81 far 0 81 0 - 7.8-8.2 HB VAL 73 - HB3 GLU 81 far 0 64 0 - 7.8-8.0 HG LEU 29 - HD2 LYS 36 far 0 77 0 - 8.4-10.5 HB2 GLU 75 - HB3 GLU 81 far 0 68 0 - 9.0-9.3 HB VAL 73 - HB3 ARG 109 far 0 27 0 - 9.4-10.8 HB2 GLU 75 - HB2 GLU 81 far 0 85 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (2.29, 1.74, 29.11 ppm; 3.94 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.7-2.8 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 31 0 - 6.1-8.5 HG2 GLU 120 - HB2 GLU 81 far 0 96 0 - 7.3-9.5 HG2 GLU 131 - HB2 GLU 81 far 0 95 0 - 7.3-9.4 HG3 GLU 120 - HB2 GLU 81 far 0 63 0 - 7.7-8.7 HG3 GLU 90 - HB3 GLU 81 far 0 44 0 - 8.0-8.8 HG2 GLU 120 - HB3 GLU 81 far 0 79 0 - 8.2-10.6 HG3 GLU 75 - HB3 GLU 81 far 0 87 0 - 8.3-9.0 HG2 GLU 90 - HB3 GLU 81 far 0 76 0 - 8.5-10.5 HG2 GLU 131 - HB3 GLU 81 far 0 78 0 - 8.6-10.9 HG3 GLU 120 - HB3 GLU 81 far 0 48 0 - 8.9-9.9 HG3 GLU 75 - HB2 GLU 81 far 0 100 0 - 9.1-10.0 HG3 GLU 90 - HB2 GLU 81 far 0 57 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (7.63, 1.74, 29.11 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB2 GLU 81 OK 100 100 100 100 2.9-3.1 4.6=87, 6881/4.0=67...(35) H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.2-2.4 4.6=87, 6881/4.0=67...(32) H VAL 82 - HB3 ARG 109 far 0 39 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (7.33, 1.73, 29.11 ppm; 3.71 A): 4 out of 8 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 3.2-3.3 4.0=82, 6880/3.0=48...(18) H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.1 4.0=82, 6880/3.0=48...(18) H ARG 109 + HB3 ARG 109 OK 55 55 100 100 2.1-2.7 7293=89, 7292/1.8=74...(14) H ARG 35 + HD2 LYS 36 OK 43 76 75 75 3.2-6.1 6194/6207=43...(6) H ASP 30 - HD2 LYS 36 far 0 69 0 - 7.9-10.6 QD PHE 43 - HD2 LYS 36 far 0 74 0 - 8.6-11.2 H GLU 81 - HB3 ARG 109 far 0 65 0 - 9.3-10.9 QD TYR 115 - HB3 ARG 109 far 0 40 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (4.02, 1.73, 29.11 ppm; 3.92 A): 3 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.8-2.8 3.0=100 HA GLU 37 + HD2 LYS 36 OK 42 94 45 98 2.9-5.4 2.8/6222=55, ~6223=39...(24) HB THR 107 - HB3 ARG 109 far 0 63 0 - 6.6-7.2 HB2 SER 103 - HB3 ARG 109 far 0 60 0 - 7.4-8.4 HA MET 113 - HB3 ARG 109 far 0 42 0 - 7.8-8.6 HA LEU 69 - HB3 ARG 109 far 0 40 0 - 9.6-11.1 HA GLU 81 - HB3 ARG 109 far 0 65 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (1.74, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 92 92 - 100 HB2 GLU 81 + HB2 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 51 51 - 100 Reference assignment not found: HB2 GLU 81 - HB3 GLU 81 Peak 2451 from cnoeabs.peaks (1.73, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 63 63 - 100 Peak 2452 from cnoeabs.peaks (2.14, 1.73, 29.11 ppm; 3.51 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.2 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.7-2.8 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 59 0 - 6.7-9.3 HB VAL 73 - HB2 GLU 81 far 0 64 0 - 7.8-8.2 HB VAL 73 - HB3 GLU 81 far 0 81 0 - 7.8-8.0 HG LEU 29 - HD2 LYS 36 far 0 80 0 - 8.4-10.5 HB2 GLU 75 - HB3 GLU 81 far 0 85 0 - 9.0-9.3 HB VAL 73 - HB3 ARG 109 far 0 45 0 - 9.4-10.8 HB2 GLU 75 - HB2 GLU 81 far 0 68 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2453 from cnoeabs.peaks (2.29, 1.73, 29.11 ppm; 3.83 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.9-2.9 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 53 0 - 6.1-8.5 HG2 GLU 120 - HB2 GLU 81 far 0 79 0 - 7.3-9.5 HG2 GLU 131 - HB2 GLU 81 far 0 78 0 - 7.3-9.4 HG3 GLU 120 - HB2 GLU 81 far 0 48 0 - 7.7-8.7 HG3 GLU 90 - HB3 GLU 81 far 0 57 0 - 8.0-8.8 HG2 GLU 120 - HB3 GLU 81 far 0 96 0 - 8.2-10.6 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 8.3-9.0 HG2 GLU 90 - HB3 GLU 81 far 0 93 0 - 8.5-10.5 HG2 GLU 131 - HB3 GLU 81 far 0 95 0 - 8.6-10.9 HG3 GLU 120 - HB3 GLU 81 far 0 63 0 - 8.9-9.9 HG3 GLU 75 - HB2 GLU 81 far 0 87 0 - 9.1-10.0 HG3 GLU 90 - HB2 GLU 81 far 0 44 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (7.63, 1.73, 29.11 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB3 GLU 81 OK 100 100 100 100 2.2-2.4 4.6=76, 6881/4.0=62...(32) H VAL 82 + HB2 GLU 81 OK 87 87 100 100 2.9-3.1 4.6=76, 6881/4.0=62...(35) H VAL 82 - HB3 ARG 109 far 0 65 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (7.33, 2.14, 35.27 ppm; 4.64 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 4.5-4.6 6879=88, 6880/1.8=88...(15) Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (4.02, 2.14, 35.27 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.3-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (1.74, 2.14, 35.27 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.2 3.0=100 HB ILE 83 - HG2 GLU 81 far 0 93 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (1.73, 2.14, 35.27 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.7-2.8 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 65 0 - 5.5-6.2 HB ILE 83 - HG2 GLU 81 far 0 68 0 - 8.2-8.6 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (2.14, 2.14, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 Peak 2460 from cnoeabs.peaks (2.29, 2.14, 35.27 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 90 - HG2 GLU 81 far 0 57 0 - 8.8-9.6 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 9.0-9.6 HG2 GLU 131 - HG2 GLU 81 far 0 95 0 - 9.2-11.2 HG2 GLU 120 - HG2 GLU 81 far 0 96 0 - 9.5-12.2 HG2 GLU 90 - HG2 GLU 81 far 0 93 0 - 9.6-11.2 HG3 GLU 120 - HG2 GLU 81 far 0 63 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (7.63, 2.14, 35.27 ppm; 4.63 A increased from 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HG2 GLU 81 OK 100 100 100 100 4.4-4.6 6891=94, 3.6/2435=74...(25) Violated in 0 structures by 0.00 A. Peak 2462 from cnoeabs.peaks (7.33, 2.29, 35.27 ppm; 4.32 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 4.0-4.1 6880=100, 2.9/2436=78...(17) Violated in 0 structures by 0.00 A. Peak 2463 from cnoeabs.peaks (4.02, 2.29, 35.27 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.0-2.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (1.74, 2.29, 35.27 ppm; 3.36 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-2.8 3.0=100 HB ILE 83 - HG3 GLU 81 far 0 93 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 2465 from cnoeabs.peaks (1.73, 2.29, 35.27 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.9-2.9 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 0 65 0 - 5.4-6.2 HB ILE 83 - HG3 GLU 81 far 0 68 0 - 7.0-7.5 HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (2.14, 2.29, 35.27 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2467 from cnoeabs.peaks (2.29, 2.29, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 2469 from cnoeabs.peaks (7.63, 2.98, 66.39 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HA VAL 82 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (2.98, 2.98, 66.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HA VAL 82 OK 100 100 - 100 HA VAL 71 + HA VAL 71 OK 57 57 - 100 Peak 2471 from cnoeabs.peaks (1.37, 2.98, 66.39 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + HA VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 76 - HA VAL 82 far 0 71 0 - 5.1-7.1 HG2 LYS 86 - HA VAL 82 far 0 85 0 - 7.7-8.0 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 7.7-7.8 HB2 ARG 109 - HA VAL 82 far 0 98 0 - 7.9-10.1 HD3 LYS 76 - HA VAL 71 far 0 36 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (-1.12, 2.98, 66.39 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HA VAL 82 OK 100 100 100 100 2.4-2.4 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 61 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (0.42, 2.98, 66.39 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 82 + HA VAL 82 OK 100 100 100 100 2.2-2.3 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 61 0 - 7.6-8.0 QD2 LEU 132 - HA VAL 82 far 0 73 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (7.90, 2.98, 66.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + HA VAL 82 OK 100 100 100 100 3.5-3.6 3.6=100 HD22 ASN 139 - HA VAL 82 far 0 100 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (8.56, 2.98, 66.39 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 85 + HA VAL 82 OK 100 100 100 100 3.3-3.6 6949=100, 9982/2.4=70...(19) H LEU 72 + HA VAL 71 OK 59 59 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (1.70, 2.98, 66.39 ppm; 4.27 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HA VAL 82 OK 99 100 100 99 2.8-4.2 2580=74, 6959/6949=62...(9) HB3 GLU 81 + HA VAL 82 OK 65 65 100 100 3.7-3.8 ~2461=29, ~6891=29...(28) HD2 LYS 86 - HA VAL 82 far 0 100 0 - 5.9-6.9 HG3 ARG 89 - HA VAL 82 far 0 71 0 - 7.4-10.6 HB3 ARG 109 - HA VAL 82 far 0 78 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (1.86, 2.98, 66.39 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + HA VAL 82 OK 100 100 100 100 3.8-4.1 8801/2492=81, ~8655=53...(27) * HB3 LYS 85 + HA VAL 82 OK 80 100 80 100 4.5-5.5 1.8/2580=80...(11) HG LEU 69 - HA VAL 71 far 0 61 0 - 8.5-8.6 HB3 LYS 76 - HA VAL 71 far 0 61 0 - 8.5-9.1 HG LEU 69 - HA VAL 82 far 0 100 0 - 9.3-9.7 HB3 LEU 126 - HA VAL 82 far 0 81 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (3.12, 1.37, 30.17 ppm; 4.64 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 3.2-3.4 2364=100, 10006/2.1=87...(13) HD2 ARG 109 + HB2 ARG 109 OK 52 52 100 100 2.8-4.2 3.6=100 HA ALA 105 - HB2 ARG 109 far 5 48 10 - 4.7-6.3 HB3 PHE 106 - HB2 ARG 109 far 3 58 5 - 5.2-6.6 HA VAL 80 - HB VAL 82 far 0 97 0 - 5.3-5.5 HA LEU 79 - HB2 ARG 109 far 0 58 0 - 6.9-8.9 HD2 ARG 109 - HB VAL 82 far 0 97 0 - 6.9-8.5 HA VAL 80 - HB2 ARG 109 far 0 52 0 - 7.2-8.9 HA ALA 105 - HB VAL 82 far 0 92 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (7.63, 1.37, 30.17 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + HB VAL 82 OK 100 100 100 100 2.5-2.5 6894=100, 6896/2.1=88...(22) H VAL 82 - HB2 ARG 109 far 0 58 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (2.98, 1.37, 30.17 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HB VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 82 - HB2 ARG 109 far 0 58 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2481 from cnoeabs.peaks (1.37, 1.37, 30.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 82 + HB VAL 82 OK 100 100 - 100 HB2 ARG 109 + HB2 ARG 109 OK 54 54 - 100 Peak 2482 from cnoeabs.peaks (-1.12, 1.37, 30.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 82 - HB2 ARG 109 far 0 58 0 - 4.4-6.5 Violated in 0 structures by 0.00 A. Peak 2483 from cnoeabs.peaks (0.42, 1.37, 30.17 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HB2 ARG 109 far 0 35 0 - 6.6-7.7 QG2 VAL 82 - HB2 ARG 109 far 0 58 0 - 6.6-8.4 HG2 LYS 114 - HB2 ARG 109 far 0 34 0 - 7.0-9.4 QD2 LEU 132 - HB VAL 82 far 0 73 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (7.90, 1.37, 30.17 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 83 + HB VAL 82 OK 100 100 100 100 2.4-2.9 4.5=100 H ILE 83 - HB2 ARG 109 far 0 58 0 - 5.4-7.8 HD22 ASN 139 - HB2 ARG 109 far 0 57 0 - 7.3-9.1 HD22 ASN 139 - HB VAL 82 far 0 100 0 - 8.1-9.3 H ASN 139 - HB2 ARG 109 far 0 31 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (7.63, -1.12, 18.38 ppm; 3.82 A increased from 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + QG1 VAL 82 OK 100 100 100 100 3.8-3.8 6895=96, 6896/2.1=90...(23) H LYS 93 - QG1 VAL 82 far 0 97 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 2486 from cnoeabs.peaks (2.98, -1.12, 18.38 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.4-2.4 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2487 from cnoeabs.peaks (1.37, -1.12, 18.38 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QG1 VAL 82 far 0 98 0 - 4.4-6.5 HD3 LYS 76 - QG1 VAL 82 far 0 71 0 - 5.3-6.4 HG2 LYS 86 - QG1 VAL 82 far 0 85 0 - 6.4-7.0 HB2 LEU 69 - QG1 VAL 82 far 0 96 0 - 7.9-8.4 HG LEU 132 - QG1 VAL 82 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (-1.12, -1.12, 18.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG1 VAL 82 OK 100 100 - 100 Peak 2489 from cnoeabs.peaks (0.42, -1.12, 18.38 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG1 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 73 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (7.90, -1.12, 18.38 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + QG1 VAL 82 OK 100 100 100 100 2.9-3.5 6907=100, 6906/2.1=83...(26) HD22 ASN 139 - QG1 VAL 82 far 0 100 0 - 6.5-7.8 H ASN 139 - QG1 VAL 82 far 0 65 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (7.63, 0.42, 24.59 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.2-2.3 6896=100, 6894/2.1=63...(30) H LYS 93 - QG2 VAL 82 far 0 97 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (2.98, 0.42, 24.59 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.2-2.3 3.2=87, 2.9/6896=53...(22) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (1.37, 0.42, 24.59 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 76 - QG2 VAL 82 far 0 71 0 - 4.0-4.8 HB2 ARG 109 - QG2 VAL 82 far 0 98 0 - 6.6-8.4 HB2 LEU 69 - QG2 VAL 82 far 0 96 0 - 7.8-8.1 HG2 LYS 86 - QG2 VAL 82 far 0 85 0 - 8.6-8.8 HG LEU 132 - QG2 VAL 82 far 0 99 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 2494 from cnoeabs.peaks (-1.12, 0.42, 24.59 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2495 from cnoeabs.peaks (0.42, 0.42, 24.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 82 + QG2 VAL 82 OK 100 100 - 100 Peak 2496 from cnoeabs.peaks (7.90, 0.42, 24.59 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + QG2 VAL 82 OK 100 100 100 100 3.8-4.0 6908=100, 6906/2.1=85...(29) HD22 ASN 139 - QG2 VAL 82 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (7.90, 3.67, 64.81 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA ILE 83 OK 100 100 100 100 2.8-2.8 2.9=100 HD22 ASN 139 + HA ILE 83 OK 52 100 55 95 4.1-5.1 9737/3.2=52, 9734/3.0=35...(11) H ASN 139 - HA ILE 83 far 0 65 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 2498 from cnoeabs.peaks (3.67, 3.67, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HA ILE 83 OK 100 100 - 100 Peak 2499 from cnoeabs.peaks (1.75, 3.67, 64.81 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 83 + HA ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 81 - HA ILE 83 far 0 68 0 - 7.1-7.4 HB2 GLU 81 - HA ILE 83 far 0 93 0 - 7.8-8.1 HG3 ARG 89 - HA ILE 83 far 0 63 0 - 8.5-11.7 HG3 ARG 140 - HA ILE 83 far 0 95 0 - 8.6-10.3 HB3 ARG 144 - HA ILE 83 far 0 76 0 - 10.0-19.9 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (0.85, 3.67, 64.81 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HA ILE 83 OK 100 100 100 100 2.3-2.4 2515=100, 6911/2.9=37...(32) QG2 ILE 136 - HA ILE 83 far 0 65 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (1.30, 3.67, 64.81 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + HA ILE 83 OK 100 100 100 100 2.7-3.0 3.8=97, 2518/2515=66...(26) HG LEU 87 - HA ILE 83 far 0 100 0 - 6.3-8.3 HG LEU 79 - HA ILE 83 far 0 100 0 - 6.3-6.7 HG2 LYS 85 - HA ILE 83 far 0 90 0 - 6.4-6.8 QB ALA 104 - HA ILE 83 far 0 73 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (1.91, 3.67, 64.81 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + HA ILE 83 OK 100 100 100 100 2.6-3.1 3.8=100 HB2 LYS 86 - HA ILE 83 far 0 100 0 - 5.4-6.6 HB ILE 136 - HA ILE 83 far 0 100 0 - 7.6-8.0 HB2 ARG 89 - HA ILE 83 far 0 85 0 - 9.1-11.5 HB2 ARG 140 - HA ILE 83 far 0 95 0 - 9.5-10.7 HB3 ARG 89 - HA ILE 83 far 0 93 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2503 from cnoeabs.peaks (0.67, 3.67, 64.81 ppm; 4.17 A increased from 3.70 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 3.9-3.9 2539=100, 2541/2515=87...(26) Violated in 0 structures by 0.00 A. Peak 2504 from cnoeabs.peaks (8.89, 3.67, 64.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HA ILE 83 OK 100 100 100 100 3.5-3.5 3.6=100 H MET 113 - HA ILE 83 far 0 76 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (3.13, 1.75, 38.66 ppm; 4.31 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.7-3.0 2412=100, 8742/3.2=73...(19) HD2 ARG 109 - HB ILE 83 far 0 78 0 - 5.2-6.1 HA LEU 79 - HB ILE 83 far 0 97 0 - 6.0-6.3 HA ALA 105 - HB ILE 83 far 0 68 0 - 8.8-9.8 HB3 PHE 106 - HB ILE 83 far 0 96 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (7.90, 1.75, 38.66 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + HB ILE 83 OK 100 100 100 100 2.6-2.8 6910=100, 6911/2.1=70...(33) HD22 ASN 139 - HB ILE 83 far 0 100 0 - 4.5-5.1 H ASN 139 - HB ILE 83 far 0 65 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (3.67, 1.75, 38.66 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2508 from cnoeabs.peaks (1.75, 1.75, 38.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HB ILE 83 OK 100 100 - 100 Peak 2509 from cnoeabs.peaks (0.85, 1.75, 38.66 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 136 - HB ILE 83 far 0 65 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (1.30, 1.75, 38.66 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + HB ILE 83 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 79 - HB ILE 83 far 0 100 0 - 4.8-5.2 HG2 LYS 85 - HB ILE 83 far 0 90 0 - 6.3-6.9 HG LEU 87 - HB ILE 83 far 0 100 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (1.91, 1.75, 38.66 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 2.5-2.7 3.0=100 HB ILE 136 - HB ILE 83 far 0 100 0 - 6.1-6.5 HB3 LEU 132 - HB ILE 83 far 0 97 0 - 7.4-7.7 HB2 LYS 86 - HB ILE 83 far 0 100 0 - 8.1-9.0 HB2 ARG 140 - HB ILE 83 far 0 95 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2512 from cnoeabs.peaks (0.67, 1.75, 38.66 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HB ILE 83 OK 100 100 100 100 2.0-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (8.89, 1.75, 38.66 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HB ILE 83 OK 100 100 100 100 2.5-2.9 6924=100, 6925/2.1=69...(20) H MET 113 - HB ILE 83 far 0 76 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (7.90, 0.85, 16.44 ppm; 3.40 A): 3 out of 3 assignments used, quality = 1.00: * H ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.7-3.8 6911=69, 6910/2.1=68...(30) HD22 ASN 139 + QG2 ILE 83 OK 99 100 100 99 2.5-2.9 1.7/9733=64, 9737=45...(17) H ASN 139 + QG2 ILE 83 OK 54 65 100 83 3.8-4.0 4.0/10026=39...(11) Violated in 0 structures by 0.00 A. Peak 2515 from cnoeabs.peaks (3.67, 0.85, 16.44 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.4 2500=100, 2.9/6911=38...(33) Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (1.75, 0.85, 16.44 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 140 - QG2 ILE 83 far 0 95 0 - 5.6-6.6 HB3 GLU 81 - QG2 ILE 83 far 0 68 0 - 7.4-7.7 HB2 GLU 81 - QG2 ILE 83 far 0 93 0 - 7.5-7.8 HB3 ARG 144 - QG2 ILE 83 far 0 76 0 - 7.5-16.1 HG3 ARG 89 - QG2 ILE 83 far 0 63 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2517 from cnoeabs.peaks (0.85, 0.85, 16.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 83 + QG2 ILE 83 OK 100 100 - 100 Peak 2518 from cnoeabs.peaks (1.30, 0.85, 16.44 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.3 3.2=97, 2.1/2541=77...(31) HG LEU 79 - QG2 ILE 83 far 0 100 0 - 5.0-5.3 HG2 LYS 85 - QG2 ILE 83 far 0 90 0 - 6.6-7.1 HG LEU 87 - QG2 ILE 83 far 0 100 0 - 7.4-9.3 QB ALA 104 - QG2 ILE 83 far 0 73 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (1.91, 0.85, 16.44 ppm; 3.41 A): 2 out of 9 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 HB ILE 136 + QG2 ILE 83 OK 79 100 80 99 3.8-4.1 2.9/11042=46...(23) HB2 LYS 86 - QG2 ILE 83 far 0 100 0 - 5.9-7.1 HB2 ARG 140 - QG2 ILE 83 far 0 95 0 - 6.2-7.0 HB3 LEU 132 - QG2 ILE 83 far 0 97 0 - 6.7-7.1 HB3 ARG 140 - QG2 ILE 83 far 0 78 0 - 7.5-7.8 HB3 ARG 141 - QG2 ILE 83 far 0 68 0 - 7.7-8.3 HB2 ARG 89 - QG2 ILE 83 far 0 85 0 - 9.7-11.8 HB3 ARG 89 - QG2 ILE 83 far 0 93 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2520 from cnoeabs.peaks (0.67, 0.85, 16.44 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.2-2.6 2541=100, 2.1/2518=46...(29) Violated in 0 structures by 0.00 A. Peak 2521 from cnoeabs.peaks (8.89, 0.85, 16.44 ppm; 3.95 A increased from 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.6-3.8 6925=100, 6924/2.1=87...(21) H MET 113 - QG2 ILE 83 far 0 76 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2523 from cnoeabs.peaks (3.67, 1.30, 27.66 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.7-3.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (1.75, 1.30, 27.66 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLU 81 - HG12 ILE 83 far 0 68 0 - 7.7-8.6 HB2 GLU 81 - HG12 ILE 83 far 0 93 0 - 7.8-8.8 HG3 ARG 140 - HG12 ILE 83 far 0 95 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 2525 from cnoeabs.peaks (0.85, 1.30, 27.66 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.3 3.2=100 QG2 ILE 136 - HG12 ILE 83 far 7 65 10 - 4.5-5.4 Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (1.30, 1.30, 27.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 83 + HG12 ILE 83 OK 100 100 - 100 Peak 2527 from cnoeabs.peaks (1.91, 1.30, 27.66 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HG12 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 136 - HG12 ILE 83 far 0 100 0 - 5.8-6.6 HB2 LYS 86 - HG12 ILE 83 far 0 100 0 - 7.8-9.4 HB3 LEU 132 - HG12 ILE 83 far 0 97 0 - 7.9-8.6 HB2 ARG 140 - HG12 ILE 83 far 0 95 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (0.67, 1.30, 27.66 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (7.90, 1.91, 27.66 ppm; 6.19 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 83 + HG13 ILE 83 OK 100 100 100 100 1.7-2.1 4.4=100 HD22 ASN 139 + HG13 ILE 83 OK 65 100 65 100 6.3-7.0 9737/3.2=98, 9734/3.0=89...(10) H ASN 139 - HG13 ILE 83 far 0 65 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 2531 from cnoeabs.peaks (3.67, 1.91, 27.66 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HA ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.6-3.1 3.8=100 HD3 PRO 12 + HG3 PRO 12 OK 57 57 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 51 51 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 2532 from cnoeabs.peaks (1.75, 1.91, 27.66 ppm; 4.57 A): 3 out of 11 assignments used, quality = 1.00: * HB ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 74 74 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 67 67 100 100 2.3-3.0 2.3=100 HG LEU 66 - HB3 GLN 111 far 0 28 0 - 5.3-6.6 HB2 GLU 81 - HG13 ILE 83 far 0 93 0 - 6.1-7.3 HB3 GLU 81 - HG13 ILE 83 far 0 68 0 - 6.1-6.9 HB3 MET 59 - HB3 GLN 111 far 0 35 0 - 6.9-9.2 HB3 ARG 55 - HB3 GLN 111 far 0 39 0 - 8.6-9.9 HB3 MET 59 - HG2 PRO 12 far 0 42 0 - 9.6-16.3 HG3 ARG 140 - HG13 ILE 83 far 0 95 0 - 9.7-11.5 HB3 MET 59 - HG3 PRO 12 far 0 47 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 2533 from cnoeabs.peaks (0.85, 1.91, 27.66 ppm; 4.18 A): 2 out of 11 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 64 + HB3 GLN 111 OK 29 58 50 100 4.4-5.2 11023/1.8=48, ~8373=41...(17) QG2 ILE 56 - HB3 GLN 111 far 0 54 0 - 5.0-5.8 QG2 ILE 136 - HG13 ILE 83 far 0 65 0 - 6.0-6.6 QD1 LEU 97 - HB3 GLN 111 far 0 35 0 - 6.4-7.5 QG2 ILE 56 - HG3 PRO 12 far 0 72 0 - 7.1-17.4 QG2 ILE 56 - HG2 PRO 12 far 0 64 0 - 7.3-16.1 QD2 LEU 97 - HB3 GLN 111 far 0 55 0 - 7.9-8.8 QD2 LEU 97 - HG2 PRO 12 far 0 65 0 - 8.0-14.8 QD2 LEU 97 - HG3 PRO 12 far 0 73 0 - 8.3-15.9 QG2 ILE 101 - HB3 GLN 111 far 0 31 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (1.30, 1.91, 27.66 ppm; 4.64 A): 2 out of 13 assignments used, quality = 1.00: * HG12 ILE 83 + HG13 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 + HG13 ILE 83 OK 98 100 100 98 3.4-4.0 2542/2.1=45, ~2401=36...(23) HG13 ILE 58 - HG2 PRO 12 far 0 58 0 - 5.4-14.3 HG13 ILE 58 - HG3 PRO 12 far 0 65 0 - 5.5-15.6 HG12 ILE 58 - HG2 PRO 12 far 0 51 0 - 6.7-15.6 HG12 ILE 58 - HG3 PRO 12 far 0 57 0 - 6.9-17.0 HG3 LYS 24 - HG3 PRO 12 far 0 77 0 - 7.0-21.1 HG2 LYS 85 - HG13 ILE 83 far 0 90 0 - 7.1-7.8 HG LEU 87 - HG13 ILE 83 far 0 100 0 - 7.4-8.9 HG3 LYS 24 - HG2 PRO 12 far 0 69 0 - 8.0-19.9 HG12 ILE 58 - HB3 GLN 111 far 0 42 0 - 8.9-9.8 QB ALA 104 - HB3 GLN 111 far 0 36 0 - 9.0-9.6 QB ALA 104 - HG13 ILE 83 far 0 73 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (1.91, 1.91, 27.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + HG13 ILE 83 OK 100 100 - 100 HG3 PRO 12 + HG3 PRO 12 OK 73 73 - 100 HG2 PRO 12 + HG2 PRO 12 OK 62 62 - 100 HB3 GLN 111 + HB3 GLN 111 OK 48 48 - 100 Peak 2536 from cnoeabs.peaks (0.67, 1.91, 27.66 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HB3 GLN 111 far 3 57 5 - 4.6-5.5 QD2 LEU 39 - HB3 GLN 111 far 0 57 0 - 8.1-8.9 HB3 LEU 116 - HB3 GLN 111 far 0 58 0 - 8.4-9.1 QD1 ILE 83 - HB3 GLN 111 far 0 59 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2537 from cnoeabs.peaks (8.89, 1.91, 27.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 84 + HG13 ILE 83 OK 100 100 100 100 3.9-4.3 6927=100, 3.2/6913=100...(22) H MET 113 + HB3 GLN 111 OK 37 38 100 100 5.0-6.3 3.9/7360=81, ~3613=79...(6) H MET 113 - HG13 ILE 83 poor 17 76 40 56 6.9-8.1 10247/10020=34...(4) Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (7.90, 0.67, 15.13 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.9-3.5 6914=100, 6913/2.1=70...(29) HD22 ASN 139 - QD1 ILE 83 far 0 100 0 - 5.5-6.0 H ASN 139 - QD1 ILE 83 far 0 65 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 2539 from cnoeabs.peaks (3.67, 0.67, 15.13 ppm; 4.06 A increased from 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 3.9-3.9 2503=98, 2515/2541=84...(26) Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (1.75, 0.67, 15.13 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.0-2.4 3.2=100 HB2 GLU 81 - QD1 ILE 83 far 0 93 0 - 5.9-6.7 HB3 GLU 81 - QD1 ILE 83 far 0 68 0 - 6.2-6.9 HG3 ARG 140 - QD1 ILE 83 far 0 95 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (0.85, 0.67, 15.13 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.2-2.6 2520=94, 2518/2.1=43...(29) QG2 ILE 136 - QD1 ILE 83 far 0 65 0 - 3.9-4.6 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 9.1-9.6 QD1 LEU 97 - QD1 ILE 83 far 0 71 0 - 9.8-10.3 Violated in 2 structures by 0.00 A. Peak 2542 from cnoeabs.peaks (1.30, 0.67, 15.13 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 79 + QD1 ILE 83 OK 85 100 100 85 1.8-2.1 10979/10018=25, ~2401=13...(23) HG2 LYS 85 - QD1 ILE 83 far 0 90 0 - 7.1-7.8 HG LEU 87 - QD1 ILE 83 far 0 100 0 - 7.8-9.5 QB ALA 104 - QD1 ILE 83 far 0 73 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2543 from cnoeabs.peaks (1.91, 0.67, 15.13 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: * HG13 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 136 - QD1 ILE 83 far 0 100 0 - 4.3-4.9 HB3 LEU 132 - QD1 ILE 83 far 0 97 0 - 4.8-5.2 HB2 ARG 140 - QD1 ILE 83 far 0 95 0 - 8.0-9.4 HB2 LYS 86 - QD1 ILE 83 far 0 100 0 - 8.3-9.3 HB3 LEU 69 - QD1 ILE 83 far 0 98 0 - 8.7-9.4 HB3 ARG 140 - QD1 ILE 83 far 0 78 0 - 9.4-10.2 HB3 GLN 111 - QD1 ILE 83 far 0 90 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2544 from cnoeabs.peaks (0.67, 0.67, 15.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QD1 ILE 83 OK 100 100 - 100 Peak 2545 from cnoeabs.peaks (8.89, 0.67, 15.13 ppm; 4.76 A increased from 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + QD1 ILE 83 OK 100 100 100 100 4.2-4.6 6928=100, 6924/3.2=87...(21) H MET 113 - QD1 ILE 83 poor 19 76 25 - 5.0-6.1 Violated in 0 structures by 0.00 A. Peak 2546 from cnoeabs.peaks (8.89, 4.43, 55.60 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HA ASN 84 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2547 from cnoeabs.peaks (4.43, 4.43, 55.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HA ASN 84 OK 100 100 - 100 Peak 2548 from cnoeabs.peaks (2.71, 4.43, 55.60 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HA ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 83 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2549 from cnoeabs.peaks (2.78, 4.43, 55.60 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HA ASN 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 139 - HA ASN 84 far 0 76 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (6.64, 4.43, 55.60 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HA ASN 84 OK 100 100 100 100 3.8-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (7.43, 4.43, 55.60 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HA ASN 84 OK 100 100 100 100 2.4-5.0 4.5=100 Violated in 2 structures by 0.03 A. Peak 2552 from cnoeabs.peaks (8.56, 4.43, 55.60 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HA ASN 84 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2553 from cnoeabs.peaks (4.02, 2.71, 37.92 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + HB2 ASN 84 OK 100 100 100 100 2.5-4.4 2439=100, 2561/1.8=85...(10) HB2 SER 138 - HB2 ASN 84 far 0 73 0 - 5.8-7.8 HB3 SER 138 - HB2 ASN 84 far 0 73 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (8.89, 2.71, 37.92 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.3-3.5 6930=100, 6931/1.8=81...(12) Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (4.43, 2.71, 37.92 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2556 from cnoeabs.peaks (2.71, 2.71, 37.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 84 + HB2 ASN 84 OK 100 100 - 100 Peak 2557 from cnoeabs.peaks (2.78, 2.71, 37.92 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 84 + HB2 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 139 - HB2 ASN 84 far 0 76 0 - 9.1-10.0 HE3 LYS 76 - HB2 ASN 84 far 0 85 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (6.64, 2.71, 37.92 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HB2 ASN 84 OK 100 100 100 100 3.3-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (7.43, 2.71, 37.92 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (8.56, 2.71, 37.92 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HB2 ASN 84 OK 100 100 100 100 2.4-3.7 4.7=89, 3.1/6930=83...(14) Violated in 0 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (4.02, 2.78, 37.92 ppm; 4.61 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB3 ASN 84 OK 100 100 100 100 2.5-4.5 2439/1.8=92...(9) HB3 SER 138 - HB3 ASN 84 far 7 73 10 - 4.7-6.8 HB2 SER 138 - HB3 ASN 84 far 7 73 10 - 5.1-7.2 HA MET 113 - HB3 TYR 119 far 0 74 0 - 7.0-8.3 HA LYS 123 - HB3 TYR 119 far 0 99 0 - 7.4-8.8 HA GLU 122 - HB3 TYR 119 far 0 74 0 - 7.8-8.1 HA LYS 114 - HB3 TYR 119 far 0 74 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 2562 from cnoeabs.peaks (8.89, 2.78, 37.92 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.2-3.6 4.0=100 H MET 113 - HB3 TYR 119 far 0 74 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (4.43, 2.78, 37.92 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 137 - HB3 ASN 84 far 0 60 0 - 9.7-11.6 HA ASP 41 - HB3 TYR 119 far 0 66 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (2.71, 2.78, 37.92 ppm; 3.21 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ASN 84 + HB3 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB3 TYR 119 far 0 99 0 - 4.9-6.5 HB3 GLU 120 - HB3 TYR 119 far 0 96 0 - 5.1-6.5 HB3 TYR 70 - HB3 TYR 119 far 0 93 0 - 5.5-7.2 HB3 TYR 115 - HB3 TYR 119 far 0 69 0 - 6.3-7.3 HB3 CYS 121 - HB3 TYR 119 far 0 98 0 - 7.2-9.1 HB2 PHE 38 - HB3 TYR 119 far 0 93 0 - 9.4-10.7 HB2 ASP 137 - HB3 ASN 84 far 0 83 0 - 9.6-11.6 HB2 PHE 43 - HB3 TYR 119 far 0 58 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (2.78, 2.78, 37.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB3 ASN 84 OK 100 100 - 100 HB3 TYR 119 + HB3 TYR 119 OK 99 99 - 100 Peak 2566 from cnoeabs.peaks (6.64, 2.78, 37.92 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2567 from cnoeabs.peaks (7.43, 2.78, 37.92 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.1-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (8.56, 2.78, 37.92 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 85 + HB3 ASN 84 OK 100 100 100 100 2.6-4.3 4.7=100 H CYS 121 - HB3 TYR 119 far 4 85 5 - 5.3-6.2 H MET 46 - HB3 TYR 119 far 0 74 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (8.56, 4.22, 55.53 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (4.22, 4.22, 55.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HA LYS 85 OK 100 100 - 100 Peak 2571 from cnoeabs.peaks (1.70, 4.22, 55.53 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-3.0 2.9=100 HD2 LYS 86 - HA LYS 85 far 15 100 15 - 2.8-5.1 HB3 GLU 81 - HA LYS 85 far 0 65 0 - 6.7-7.6 HG3 ARG 89 - HA LYS 85 far 0 71 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 2572 from cnoeabs.peaks (1.86, 4.22, 55.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (1.32, 4.22, 55.53 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-3.2 2605=91, 1.8/2574=49...(38) HG LEU 87 - HA LYS 85 far 0 83 0 - 4.3-7.2 HD3 LYS 76 - HA LYS 85 far 0 73 0 - 8.3-11.0 HG12 ILE 83 - HA LYS 85 far 0 90 0 - 9.0-9.7 Violated in 4 structures by 0.01 A. Peak 2574 from cnoeabs.peaks (1.52, 4.22, 55.53 ppm; 3.92 A increased from 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.8-3.9 2616=98, 1.8/2573=92...(41) QB ALA 135 - HA LYS 85 far 0 100 0 - 6.7-7.2 HG3 LYS 76 - HA LYS 85 far 0 99 0 - 8.3-9.1 HD2 LYS 76 - HA LYS 85 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2575 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 4.53 A increased from 3.81 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 85 + HA LYS 85 OK 99 99 100 100 3.6-4.9 3.0/2573=87, 3.0/2616=74...(41) * HD2 LYS 85 + HA LYS 85 OK 75 100 75 100 4.5-5.3 3.0/2573=87, 3.0/2616=74...(43) Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 4.72 A increased from 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.6-4.9 3.0/2573=91, 3.0/2616=79...(41) HD2 LYS 85 + HA LYS 85 OK 89 99 90 100 4.5-5.3 3.0/2573=91, 3.0/2616=79...(43) Violated in 0 structures by 0.00 A. Peak 2577 from cnoeabs.peaks (2.95, 4.22, 55.53 ppm; 5.78 A increased from 5.14 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.2-5.8 5.8=99, 3.5/2573=98...(42) HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-6.0 5.8=99, 3.5/2573=98...(39) Violated in 0 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (2.94, 4.22, 55.53 ppm; 5.78 A increased from 5.14 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-6.0 5.8=99, 3.5/2573=98...(39) HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.2-5.8 5.8=99, 3.5/2573=98...(42) Violated in 0 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (7.55, 4.22, 55.53 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HA LYS 85 OK 100 100 100 100 3.2-3.4 3.6=100 H TRP 88 - HA LYS 85 far 0 87 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (2.98, 1.70, 31.43 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + HB2 LYS 85 OK 100 100 100 100 2.8-4.2 6949/6959=84...(9) Violated in 0 structures by 0.00 A. Peak 2581 from cnoeabs.peaks (8.56, 1.70, 31.43 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.8-3.3 6959=100, 6960/1.8=77...(27) Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (4.22, 1.70, 31.43 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2583 from cnoeabs.peaks (1.70, 1.70, 31.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 85 + HB2 LYS 85 OK 100 100 - 100 Peak 2584 from cnoeabs.peaks (1.86, 1.70, 31.43 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 76 - HB2 LYS 85 far 0 100 0 - 5.4-6.8 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (1.32, 1.70, 31.43 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 87 + HB2 LYS 85 OK 83 83 100 100 1.8-4.4 7003/6996=38...(36) HD3 LYS 76 - HB2 LYS 85 far 0 73 0 - 5.5-8.2 HG12 ILE 83 - HB2 LYS 85 far 0 90 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (1.52, 1.70, 31.43 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 LYS 76 - HB2 LYS 85 far 15 99 15 - 5.4-6.4 HD2 LYS 76 - HB2 LYS 85 far 0 97 0 - 7.1-7.9 QB ALA 135 - HB2 LYS 85 far 0 100 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2587 from cnoeabs.peaks (1.57, 1.70, 31.43 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.9-4.0 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.5-3.9 3.6=100 HG2 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.5-11.8 HG3 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (1.57, 1.70, 31.43 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.5-3.9 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.9-4.0 3.6=100 HG2 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.5-11.8 HG3 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (2.98, 1.86, 31.43 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 82 + HB3 LYS 85 OK 100 100 100 100 4.5-5.5 2580/1.8=100...(11) HA VAL 82 + HB3 LYS 76 OK 69 69 100 100 3.8-4.1 2492/8801=91, ~8655=90...(27) HA VAL 71 - HB3 LYS 76 far 0 64 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (8.56, 1.86, 31.43 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 85 + HB3 LYS 85 OK 100 100 100 100 3.4-3.6 3.9=100 H MET 46 - HB3 LYS 48 far 0 36 0 - 5.1-6.5 H LYS 85 - HB3 LYS 76 far 0 69 0 - 6.5-7.2 H MET 46 - HB2 LYS 48 far 0 45 0 - 6.8-7.7 H LEU 72 - HB3 LYS 76 far 0 67 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 2594 from cnoeabs.peaks (4.22, 1.86, 31.43 ppm; 3.59 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-2.3 2.9=100 HA PHE 45 + HB3 LYS 48 OK 30 55 60 92 3.1-4.5 1021=45, 10469/2.9=35...(10) HA PHE 45 - HB2 LYS 48 far 0 68 0 - 4.7-5.8 HA PHE 43 - HB3 LYS 48 far 0 31 0 - 8.2-8.8 HA LYS 85 - HB3 LYS 76 far 0 69 0 - 8.2-9.1 HA PHE 43 - HB2 LYS 48 far 0 40 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (1.70, 1.86, 31.43 ppm; 3.09 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 48 + HB3 LYS 48 OK 30 30 100 99 1.9-3.5 3.6=63, ~1178=13...(51) HD3 LYS 48 - HB2 LYS 48 poor 19 38 50 - 2.9-4.2 HB3 GLU 81 - HB3 LYS 76 poor 7 38 75 25 3.0-4.0 707=9, 2476/2477=6...(6) HD2 LYS 86 - HB3 LYS 85 far 0 100 0 - 4.8-6.8 HB2 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.4-6.8 HB3 GLU 81 - HB3 LYS 85 far 0 65 0 - 5.6-6.7 HG3 ARG 89 - HB3 LYS 85 far 0 71 0 - 8.5-12.3 HG3 ARG 89 - HB3 LYS 76 far 0 42 0 - 8.9-11.4 HD2 LYS 86 - HB3 LYS 76 far 0 69 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (1.86, 1.86, 31.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HB3 LYS 85 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 68 68 - 100 HB2 LYS 48 + HB2 LYS 48 OK 67 67 - 100 HB3 LYS 48 + HB3 LYS 48 OK 49 49 - 100 Peak 2597 from cnoeabs.peaks (1.32, 1.86, 31.43 ppm; 3.57 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HG LEU 87 + HB3 LYS 76 OK 38 50 75 100 3.7-5.0 2.1/8897=53, ~10772=42...(28) HD3 LYS 76 + HB3 LYS 76 OK 33 43 75 100 3.5-4.2 3.5=100 HG LEU 87 + HB3 LYS 85 OK 20 83 25 99 3.5-5.8 2.1/8891=36, 2585/1.8=28...(26) HB3 ARG 49 - HB2 LYS 48 far 0 47 0 - 5.1-6.6 HB3 ARG 49 - HB3 LYS 48 far 0 37 0 - 5.2-6.8 HG2 LYS 85 - HB3 LYS 76 far 0 69 0 - 6.3-7.1 HD3 LYS 76 - HB3 LYS 85 far 0 73 0 - 6.4-9.5 HG LEU 79 - HB3 LYS 76 far 0 61 0 - 8.7-9.3 HG12 ILE 83 - HB3 LYS 76 far 0 57 0 - 8.8-9.7 HG12 ILE 83 - HB3 LYS 85 far 0 90 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2598 from cnoeabs.peaks (1.52, 1.86, 31.43 ppm; 3.90 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 67 67 100 100 2.3-2.5 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 63 63 100 100 3.5-3.9 3.5=100 HG3 LYS 85 - HB3 LYS 76 far 0 69 0 - 4.6-5.5 HG3 LYS 76 - HB3 LYS 85 far 0 99 0 - 6.7-7.9 HD2 LYS 76 - HB3 LYS 85 far 0 97 0 - 7.6-9.2 QB ALA 135 - HB3 LYS 85 far 0 100 0 - 7.7-8.2 QB ALA 135 - HB3 LYS 76 far 0 69 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (1.57, 1.86, 31.43 ppm; 3.92 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.5-3.7 3.6=100 HD3 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.0-3.5 3.6=100 HD2 LYS 85 - HB3 LYS 76 far 0 69 0 - 4.6-5.5 HD3 LYS 85 - HB3 LYS 76 far 0 66 0 - 5.4-6.8 HB2 LEU 126 - HB3 LYS 76 far 0 69 0 - 7.3-8.5 HB2 LEU 79 - HB3 LYS 76 far 0 34 0 - 7.8-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 55 0 - 8.3-8.7 HG2 ARG 109 - HB3 LYS 76 far 0 68 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (1.57, 1.86, 31.43 ppm; 3.93 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-3.5 3.6=100 HD2 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.5-3.7 3.6=100 HG3 LYS 48 + HB2 LYS 48 OK 38 38 100 100 2.2-2.9 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 30 30 100 100 2.4-2.9 2.9=100 HD2 LYS 85 - HB3 LYS 76 far 0 66 0 - 4.6-5.5 HD3 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.4-6.8 HB2 LEU 126 - HB3 LYS 76 far 0 67 0 - 7.3-8.5 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 7.8-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 42 0 - 8.3-8.7 HG2 ARG 109 - HB3 LYS 76 far 0 62 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 8 out of 9 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.1-4.6 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 69 69 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.8-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 48 69 80 87 5.3-7.7 2.9/2600=24...(12) HE3 LYS 85 + HB3 LYS 76 OK 41 68 70 86 3.8-8.3 2.9/2600=24...(11) HA VAL 71 - HB3 LYS 76 far 0 45 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 8 out of 9 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.1-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 67 67 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 54 54 100 100 2.8-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 47 68 80 87 5.3-7.7 2.9/2600=24...(12) HE3 LYS 85 + HB3 LYS 76 OK 42 69 70 86 3.8-8.3 2.9/2600=24...(11) HA VAL 71 - HB3 LYS 76 far 0 36 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (8.56, 1.32, 25.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.8-2.3 6961=85, 6962/1.8=80...(38) H CYS 121 - HG LEU 79 far 0 45 0 - 7.7-9.5 H LYS 85 - HG LEU 79 far 0 58 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (4.22, 1.32, 25.93 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.8-3.2 2573=100, 2574/1.8=52...(40) Violated in 0 structures by 0.00 A. Peak 2606 from cnoeabs.peaks (1.70, 1.32, 25.93 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLU 81 - HG2 LYS 85 far 0 65 0 - 4.1-4.7 HD2 LYS 86 - HG2 LYS 85 far 0 100 0 - 5.0-6.5 HB3 ARG 109 - HG LEU 79 far 0 39 0 - 5.8-7.1 HB3 GLU 81 - HG LEU 79 far 0 31 0 - 7.4-7.9 HD2 LYS 86 - HG LEU 79 far 0 58 0 - 9.8-11.9 HG3 ARG 89 - HG2 LYS 85 far 0 71 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2607 from cnoeabs.peaks (1.86, 1.32, 25.93 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 LYS 76 - HG2 LYS 85 far 0 100 0 - 6.3-7.1 HB3 LEU 126 - HG LEU 79 far 0 40 0 - 7.7-8.4 HG LEU 69 - HG LEU 79 far 0 58 0 - 8.2-8.6 HB3 LYS 76 - HG LEU 79 far 0 58 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (1.32, 1.32, 25.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 85 + HG2 LYS 85 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 51 51 - 100 Peak 2609 from cnoeabs.peaks (1.52, 1.32, 25.93 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 135 - HG LEU 79 far 0 58 0 - 4.8-5.1 QB ALA 135 - HG2 LYS 85 far 0 100 0 - 5.8-6.4 HG3 LYS 76 - HG2 LYS 85 far 0 99 0 - 7.2-7.9 HD2 LYS 76 - HG2 LYS 85 far 0 97 0 - 8.4-9.1 HG3 LYS 85 - HG LEU 79 far 0 58 0 - 9.1-9.9 HG3 LYS 76 - HG LEU 79 far 0 56 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (1.57, 1.32, 25.93 ppm; 3.21 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LEU 79 + HG LEU 79 OK 46 46 100 100 2.3-2.5 3.0=100 HB2 LEU 79 + HG LEU 79 OK 28 28 100 100 3.0-3.0 3.0=100 HG2 ARG 109 - HG LEU 79 poor 14 58 25 - 3.4-5.2 HG3 ARG 109 - HG LEU 79 far 0 52 0 - 4.4-6.4 HB2 LEU 126 - HG LEU 79 far 0 58 0 - 8.8-9.8 HG2 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.7-11.0 HG3 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.8-11.3 HB2 LEU 126 - HG2 LYS 85 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (1.57, 1.32, 25.93 ppm; 3.17 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.5-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 40 40 100 100 3.0-3.0 3.0=100 HB3 LEU 79 + HG LEU 79 OK 34 34 100 100 2.3-2.5 3.0=100 HG2 ARG 109 - HG LEU 79 poor 13 52 25 - 3.4-5.2 HG3 ARG 109 - HG LEU 79 far 0 58 0 - 4.4-6.4 HB2 LEU 126 - HG LEU 79 far 0 57 0 - 8.8-9.8 HG2 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.7-11.0 HG3 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.8-11.3 HB2 LEU 126 - HG2 LYS 85 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (2.95, 1.32, 25.93 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.1-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2613 from cnoeabs.peaks (2.94, 1.32, 25.93 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.1-3.8 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (8.56, 1.52, 25.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.1-2.6 6962=100, 2604/1.8=79...(39) Violated in 0 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (4.22, 1.52, 25.93 ppm; 3.95 A increased from 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.8-3.9 2574=100, 2573/1.8=93...(41) Violated in 0 structures by 0.00 A. Peak 2617 from cnoeabs.peaks (1.70, 1.52, 25.93 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 GLU 81 + HG3 LYS 85 OK 47 65 80 90 2.9-3.9 3.0/8779=33, ~8780=19...(24) HD2 LYS 86 - HG3 LYS 85 far 0 100 0 - 5.7-6.7 HG3 ARG 89 - HG3 LYS 85 far 0 71 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 2618 from cnoeabs.peaks (1.86, 1.52, 25.93 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LYS 76 - HG3 LYS 85 far 0 100 0 - 4.6-5.5 HB3 LEU 126 - HG3 LYS 85 far 0 81 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (1.32, 1.52, 25.93 ppm; 2.66 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 - HG3 LYS 85 poor 17 83 25 82 2.1-5.5 2.1/10041=17...(25) HD3 LYS 76 - HG3 LYS 85 far 0 73 0 - 5.5-8.2 HG12 ILE 83 - HG3 LYS 85 far 0 90 0 - 7.7-8.5 HG LEU 79 - HG3 LYS 85 far 0 95 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (1.52, 1.52, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 85 + HG3 LYS 85 OK 100 100 - 100 Peak 2621 from cnoeabs.peaks (1.57, 1.52, 25.93 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.5 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.0-10.3 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.2-10.4 HG3 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.3-10.6 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.4-10.0 HB2 LEU 79 - HG3 LYS 85 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2622 from cnoeabs.peaks (1.57, 1.52, 25.93 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-2.5 3.0=100 HG2 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.0-10.3 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.2-10.4 HG3 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.3-10.6 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.4-10.0 HB2 LEU 79 - HG3 LYS 85 far 0 81 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2623 from cnoeabs.peaks (2.95, 1.52, 25.93 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.8-4.2 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.6-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (2.94, 1.52, 25.93 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.6-4.0 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.8-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (8.56, 1.57, 28.74 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 85 + HD2 LYS 85 OK 100 100 100 100 4.1-4.6 6962/3.0=88, 2604/3.0=83...(41) H LYS 85 + HD3 LYS 85 OK 96 96 100 100 4.1-4.6 6962/3.0=88, 2604/3.0=83...(41) Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.59 A increased from 4.08 A): 2 out of 2 assignments used, quality = 0.99: HA LYS 85 + HD3 LYS 85 OK 96 96 100 100 3.6-4.9 2573/3.0=89, 2574/3.0=77...(41) * HA LYS 85 + HD2 LYS 85 OK 75 100 75 100 4.5-5.3 2573/3.0=89, 2574/3.0=77...(43) Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 4.75 A): 4 out of 8 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.9-4.0 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.5-3.9 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 65 65 100 100 3.3-4.3 3.0/8786=42, ~8779=39...(30) HB3 GLU 81 + HD3 LYS 85 OK 47 58 80 100 3.5-5.5 ~8779=39, ~8779=39...(30) HD2 LYS 86 - HD3 LYS 85 far 0 96 0 - 6.5-8.5 HD2 LYS 86 - HD2 LYS 85 far 0 100 0 - 7.3-8.7 HG3 ARG 89 - HD3 LYS 85 far 0 63 0 - 8.9-12.8 HG3 ARG 89 - HD2 LYS 85 far 0 71 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (1.86, 1.57, 28.74 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.5-3.7 3.6=100 HB3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.0-3.5 3.6=100 HB3 LYS 76 - HD2 LYS 85 far 0 100 0 - 4.6-5.5 HB3 LYS 76 - HD3 LYS 85 far 0 95 0 - 5.4-6.8 HB3 LEU 126 - HD2 LYS 85 far 0 81 0 - 9.3-10.6 HB3 LEU 126 - HD3 LYS 85 far 0 73 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2630 from cnoeabs.peaks (1.32, 1.57, 28.74 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 3.0=100 HG LEU 87 - HD3 LYS 85 poor 19 75 25 - 3.0-7.0 HG LEU 87 - HD2 LYS 85 poor 19 83 25 91 3.3-6.7 2.1/10051=28...(23) HD3 LYS 76 - HD2 LYS 85 far 0 73 0 - 4.8-8.6 HD3 LYS 76 - HD3 LYS 85 far 0 66 0 - 5.3-9.4 HG12 ILE 83 - HD2 LYS 85 far 0 90 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (1.52, 1.57, 28.74 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-2.5 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 3.0=100 HG3 LYS 76 - HD2 LYS 85 far 0 99 0 - 5.4-7.1 HD2 LYS 76 - HD2 LYS 85 far 0 97 0 - 6.0-7.2 HG3 LYS 76 - HD3 LYS 85 far 0 93 0 - 6.1-7.9 HD2 LYS 76 - HD3 LYS 85 far 0 90 0 - 6.6-8.1 QB ALA 135 - HD2 LYS 85 far 0 100 0 - 7.2-8.6 QB ALA 135 - HD3 LYS 85 far 0 95 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 85 + HD2 LYS 85 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 93 93 - 100 Peak 2633 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 85 + HD2 LYS 85 OK 99 99 - 100 HD3 LYS 85 + HD3 LYS 85 OK 96 96 - 100 Reference assignment not found: HD3 LYS 85 - HD2 LYS 85 Peak 2634 from cnoeabs.peaks (2.95, 1.57, 28.74 ppm; 3.78 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (2.94, 1.57, 28.74 ppm; 3.78 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2637 from cnoeabs.peaks (8.56, 1.57, 28.74 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 85 + HD3 LYS 85 OK 100 100 100 100 4.1-4.6 6962/3.0=86, 2604/3.0=82...(41) H LYS 85 + HD2 LYS 85 OK 96 96 100 100 4.1-4.6 6962/3.0=86, 2604/3.0=82...(41) Violated in 0 structures by 0.00 A. Peak 2638 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.69 A increased from 4.17 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HD3 LYS 85 OK 100 100 100 100 3.6-4.9 2573/3.0=90, 2574/3.0=79...(41) HA LYS 85 + HD2 LYS 85 OK 81 96 85 100 4.5-5.3 2573/3.0=90, 2574/3.0=79...(43) HA ILE 101 - HD3 LYS 61 far 0 53 0 - 7.1-10.5 HA ILE 101 - HD2 LYS 61 far 0 53 0 - 7.9-10.4 HB THR 102 - HD3 LYS 61 far 0 55 0 - 9.0-12.6 HB THR 102 - HD2 LYS 61 far 0 55 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 3.49 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.5-3.9 3.6=93, 1.8/2640=36...(48) HB2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.9-4.0 3.6=93, 1.8/2640=34...(50) HB3 GLU 81 + HD2 LYS 85 OK 54 58 95 97 3.3-4.3 2617/3.0=22, ~8779=18...(29) HB3 GLU 81 - HD3 LYS 85 far 3 65 5 - 3.5-5.5 HB ILE 58 - HD3 LYS 61 far 0 58 0 - 5.7-9.7 HD2 LYS 86 - HD3 LYS 85 far 0 100 0 - 6.5-8.5 HB ILE 58 - HD2 LYS 61 far 0 58 0 - 6.8-9.6 HD2 LYS 86 - HD2 LYS 85 far 0 96 0 - 7.3-8.7 HG3 ARG 89 - HD3 LYS 85 far 0 71 0 - 8.9-12.8 HG3 ARG 89 - HD2 LYS 85 far 0 63 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (1.86, 1.57, 28.74 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.0-3.5 3.6=98, 1.8/2639=30...(44) HB3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.5-3.7 3.6=98, 1.8/2639=28...(45) HB3 LYS 76 - HD2 LYS 85 far 0 95 0 - 4.6-5.5 HB3 LYS 76 - HD3 LYS 85 far 0 100 0 - 5.4-6.8 HB3 LEU 126 - HD2 LYS 85 far 0 73 0 - 9.3-10.6 HB3 LEU 126 - HD3 LYS 85 far 0 81 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (1.32, 1.57, 28.74 ppm; 3.25 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.5-3.0 3.0=100 HG LEU 87 - HD2 LYS 85 poor 19 75 25 - 3.3-6.7 HG LEU 87 - HD3 LYS 85 poor 18 83 25 89 3.0-7.0 2.1/10051=23, ~10051=17...(21) QB ALA 60 - HD3 LYS 61 far 2 46 5 - 3.8-6.3 QB ALA 60 - HD2 LYS 61 far 0 46 0 - 4.7-6.3 HD3 LYS 76 - HD2 LYS 85 far 0 66 0 - 4.8-8.6 HD3 LYS 76 - HD3 LYS 85 far 0 73 0 - 5.3-9.4 HG12 ILE 83 - HD2 LYS 85 far 0 83 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (1.52, 1.57, 28.74 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-2.5 3.0=100 HG3 LYS 76 - HD2 LYS 85 far 0 93 0 - 5.4-7.1 HD2 LYS 76 - HD2 LYS 85 far 0 90 0 - 6.0-7.2 HG3 LYS 76 - HD3 LYS 85 far 0 99 0 - 6.1-7.9 HD2 LYS 76 - HD3 LYS 85 far 0 97 0 - 6.6-8.1 HG13 ILE 101 - HD3 LYS 61 far 0 27 0 - 6.6-10.1 QB ALA 135 - HD2 LYS 85 far 0 95 0 - 7.2-8.6 QB ALA 135 - HD3 LYS 85 far 0 100 0 - 7.6-8.7 HG13 ILE 101 - HD2 LYS 61 far 0 27 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 85 + HD3 LYS 85 OK 99 99 - 100 HD2 LYS 85 + HD2 LYS 85 OK 96 96 - 100 HD2 LYS 61 + HD2 LYS 61 OK 31 31 - 100 HD3 LYS 61 + HD3 LYS 61 OK 31 31 - 100 Reference assignment not found: HD2 LYS 85 - HD3 LYS 85 Peak 2644 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 85 + HD3 LYS 85 OK 100 100 - 100 HD2 LYS 85 + HD2 LYS 85 OK 93 93 - 100 HD2 LYS 61 + HD2 LYS 61 OK 43 43 - 100 HD3 LYS 61 + HD3 LYS 61 OK 43 43 - 100 Peak 2645 from cnoeabs.peaks (2.95, 1.57, 28.74 ppm; 3.51 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 HE3 LYS 61 + HD2 LYS 61 OK 50 50 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 50 50 100 100 2.2-2.8 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 50 50 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 50 50 100 100 2.4-3.0 3.0=100 HB2 HIS 14 - HD2 LYS 61 far 0 36 0 - 6.0-11.0 HB2 HIS 14 - HD3 LYS 61 far 0 36 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (2.94, 1.57, 28.74 ppm; 3.53 A): 8 out of 10 assignments used, quality = 1.00: * HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 HE3 LYS 61 + HD2 LYS 61 OK 55 55 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 55 55 100 100 2.2-2.8 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 55 55 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 55 55 100 100 2.4-3.0 3.0=100 HB2 HIS 14 - HD2 LYS 61 far 0 43 0 - 6.0-11.0 HB2 HIS 14 - HD3 LYS 61 far 0 43 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (4.22, 2.95, 41.80 ppm; 5.81 A): 6 out of 15 assignments used, quality = 1.00: * HA LYS 85 + HE2 LYS 85 OK 100 100 100 100 4.2-5.8 5.8=100 HA LYS 93 + HE2 LYS 93 OK 99 99 100 100 4.6-5.7 3017/3.0=96, 5.9=95...(31) HA LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.9-6.0 5.8=100 HA PHE 45 + HE2 LYS 48 OK 99 99 100 100 2.3-5.0 10469/3.6=79...(9) HA PHE 45 + HE3 LYS 48 OK 99 99 100 100 3.6-5.7 10469/3.6=79...(8) HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.4-5.6 3017/3.0=96, 5.9=95...(31) HA ILE 101 - HE2 LYS 61 far 4 74 5 - 6.4-11.1 HA ILE 101 - HE3 LYS 61 far 0 74 0 - 6.5-11.2 HB THR 102 - HE2 LYS 61 far 0 76 0 - 7.7-12.5 HB THR 92 - HE3 LYS 93 far 0 73 0 - 7.9-8.9 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.3-10.5 HB THR 92 - HE2 LYS 93 far 0 83 0 - 8.6-9.0 HB THR 102 - HE3 LYS 61 far 0 76 0 - 8.8-13.2 HA PHE 43 - HE3 LYS 48 far 0 68 0 - 9.5-11.2 HA THR 102 - HE2 LYS 61 far 0 76 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (1.70, 2.95, 41.80 ppm; 4.24 A): 8 out of 20 assignments used, quality = 1.00: * HB2 LYS 85 + HE2 LYS 85 OK 90 100 90 100 2.4-5.0 4.8=68, 3.0/2652=38...(49) HD2 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 69 69 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.2-2.9 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.5-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 54 99 55 100 3.2-5.1 4.8=68, 3.0/2652=37...(49) HB3 GLU 81 + HE3 LYS 85 OK 43 63 70 99 3.5-6.2 2617/3.5=27, ~8779=25...(23) HB3 GLU 81 + HE2 LYS 85 OK 29 65 45 99 4.0-6.2 2617/3.5=27, ~8779=25...(23) HB ILE 58 - HE2 LYS 61 far 0 81 0 - 4.9-10.1 HB ILE 58 - HE3 LYS 61 far 0 81 0 - 5.4-9.9 HG3 ARG 89 - HE2 LYS 93 far 0 71 0 - 6.0-11.4 HG3 ARG 89 - HE3 LYS 93 far 0 62 0 - 6.4-10.9 HD2 LYS 86 - HE2 LYS 85 far 0 100 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 99 0 - 7.3-9.8 HG3 ARG 89 - HE2 LYS 85 far 0 71 0 - 8.4-14.9 HG3 ARG 89 - HE3 LYS 85 far 0 68 0 - 8.9-15.1 HB3 LEU 95 - HE3 LYS 93 far 0 94 0 - 9.0-11.5 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 9.1-10.8 HG LEU 97 - HE2 LYS 93 far 0 90 0 - 9.5-10.6 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (1.86, 2.95, 41.80 ppm; 4.60 A): 10 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=86, 2640/2.9=42...(46) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.1-4.6 4.8=86, 2640/2.9=42...(43) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.4-5.0 4.9=84, 2.9/1220=29...(38) HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 2.8-4.6 4.9=84, 1155/3.0=24...(39) HB3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.3-4.7 4.9=84, 2.9/1220=29...(39) HB2 LYS 93 + HE2 LYS 93 OK 85 85 100 100 4.0-5.0 3069/3.0=74, 5.1=72...(50) HB2 LYS 48 + HE2 LYS 48 OK 84 99 85 100 3.7-5.5 4.9=84, 2264/3.6=28...(38) HB2 LYS 93 + HE3 LYS 93 OK 75 75 100 100 4.0-5.2 3069/3.0=74, 5.1=72...(50) HB3 LYS 93 + HE2 LYS 93 OK 60 60 100 100 4.0-4.7 5.1=72, ~3069=60...(49) HB3 LYS 93 + HE3 LYS 93 OK 49 52 95 100 4.1-5.5 5.1=72, ~3069=60...(49) HB3 LYS 76 - HE3 LYS 85 far 15 98 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 100 0 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 78 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 81 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (1.32, 2.95, 41.80 ppm; 3.68 A): 2 out of 13 assignments used, quality = 1.00: * HG2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HG2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.1-3.8 3.5=100 QB ALA 60 - HE2 LYS 61 poor 16 65 25 - 3.3-7.3 QB ALA 60 - HE3 LYS 61 far 10 65 15 - 3.0-6.7 HG LEU 87 - HE3 LYS 85 far 0 80 0 - 4.5-7.7 HG LEU 87 - HE2 LYS 85 far 0 83 0 - 4.7-8.0 HD3 LYS 76 - HE3 LYS 85 far 0 70 0 - 6.3-10.5 HD3 LYS 76 - HE2 LYS 85 far 0 73 0 - 6.5-10.4 HB3 ARG 49 - HE3 LYS 48 far 0 78 0 - 6.6-9.8 HB3 ARG 49 - HE2 LYS 48 far 0 78 0 - 7.4-10.0 QB ALA 60 - HE3 LYS 93 far 0 79 0 - 9.4-11.8 HG12 ILE 83 - HE2 LYS 85 far 0 90 0 - 9.6-12.4 HG12 ILE 83 - HE3 LYS 85 far 0 87 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (1.52, 2.95, 41.80 ppm; 4.50 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.8-4.2 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.5-4.0 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.6-4.0 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.8-3.9 3.8=100 HD2 LYS 76 - HE3 LYS 85 far 14 94 15 - 5.0-9.5 HG3 LYS 76 - HE3 LYS 85 far 10 97 10 - 4.9-9.1 HG13 ILE 101 - HE2 LYS 61 far 0 39 0 - 5.5-10.4 HG3 LYS 76 - HE2 LYS 85 far 0 99 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 97 0 - 6.0-9.2 HG13 ILE 101 - HE3 LYS 61 far 0 39 0 - 6.0-10.4 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 6.7-8.7 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.57, 2.95, 41.80 ppm; 3.77 A): 8 out of 10 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 46 46 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 46 46 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 46 46 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 46 46 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (1.57, 2.95, 41.80 ppm; 3.85 A): 10 out of 12 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.1-3.6 3.6=100 HG3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.2-4.2 3.6=100 HD2 LYS 61 + HE3 LYS 61 OK 62 62 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 62 62 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 62 62 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 62 62 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HE3 LYS 85 far 0 98 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 90 90 - 100 HE2 LYS 61 + HE2 LYS 61 OK 70 70 - 100 HE3 LYS 61 + HE3 LYS 61 OK 70 70 - 100 Peak 2657 from cnoeabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 93 93 - 100 HE2 LYS 61 + HE2 LYS 61 OK 76 76 - 100 HE3 LYS 61 + HE3 LYS 61 OK 76 76 - 100 Reference assignment not found: HE3 LYS 85 - HE2 LYS 85 Peak 2660 from cnoeabs.peaks (4.22, 2.94, 41.80 ppm; 5.12 A): 6 out of 15 assignments used, quality = 1.00: HA LYS 93 + HE3 LYS 93 OK 98 98 100 100 4.4-5.6 3017/3.0=88, 3046/3.8=85...(31) HA PHE 45 + HE3 LYS 48 OK 97 99 100 98 3.6-5.7 10469/3.6=65...(8) HA LYS 93 + HE2 LYS 93 OK 97 97 100 100 4.6-5.7 3017/3.0=88, 3046/3.8=85...(31) HA PHE 45 + HE2 LYS 48 OK 94 96 100 98 2.3-5.0 10469/3.6=65...(8) HA LYS 85 + HE2 LYS 85 OK 79 99 80 100 4.2-5.8 2573/3.5=91, 2574/3.5=81...(41) * HA LYS 85 + HE3 LYS 85 OK 55 100 55 100 2.9-6.0 2573/3.5=91, 2574/3.5=81...(39) HA ILE 101 - HE2 LYS 61 far 0 88 0 - 6.4-11.1 HA ILE 101 - HE3 LYS 61 far 0 88 0 - 6.5-11.2 HB THR 102 - HE2 LYS 61 far 0 90 0 - 7.7-12.5 HB THR 92 - HE3 LYS 93 far 0 81 0 - 7.9-8.9 HA PHE 43 - HE2 LYS 48 far 0 63 0 - 8.3-10.5 HB THR 92 - HE2 LYS 93 far 0 78 0 - 8.6-9.0 HB THR 102 - HE3 LYS 61 far 0 90 0 - 8.8-13.2 HA PHE 43 - HE3 LYS 48 far 0 67 0 - 9.5-11.2 HA THR 102 - HE2 LYS 61 far 0 90 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (1.70, 2.94, 41.80 ppm; 3.97 A): 8 out of 20 assignments used, quality = 1.00: HD2 LYS 93 + HE3 LYS 93 OK 76 76 100 100 2.4-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 64 64 100 100 2.5-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 60 60 100 100 2.2-2.9 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 54 99 55 100 2.4-5.0 4.8=56, 3.0/2652=34...(49) * HB2 LYS 85 + HE3 LYS 85 OK 45 100 45 100 3.2-5.1 4.8=56, 3.0/2652=33...(49) HB3 GLU 81 + HE3 LYS 85 OK 41 65 65 97 3.5-6.2 2617/3.5=24, ~8779=22...(23) HB3 GLU 81 + HE2 LYS 85 OK 27 63 45 97 4.0-6.2 2617/3.5=24, ~8779=22...(23) HB ILE 58 - HE2 LYS 61 far 0 94 0 - 4.9-10.1 HB ILE 58 - HE3 LYS 61 far 0 94 0 - 5.4-9.9 HG3 ARG 89 - HE2 LYS 93 far 0 67 0 - 6.0-11.4 HG3 ARG 89 - HE3 LYS 93 far 0 69 0 - 6.4-10.9 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 100 0 - 7.3-9.8 HG3 ARG 89 - HE2 LYS 85 far 0 68 0 - 8.4-14.9 HG3 ARG 89 - HE3 LYS 85 far 0 71 0 - 8.9-15.1 HB3 LEU 95 - HE3 LYS 93 far 0 99 0 - 9.0-11.5 HG LEU 97 - HE3 LYS 93 far 0 89 0 - 9.1-10.8 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 9.5-10.6 HB3 LEU 95 - HE2 LYS 93 far 0 98 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.86, 2.94, 41.80 ppm; 4.46 A): 10 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.1-4.6 4.8=79, 2640/2.9=41...(43) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.0-4.2 4.8=79, 2640/2.9=41...(46) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.4-5.0 4.9=76, 2.9/1220=27...(38) HB3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.3-4.7 4.9=76, 2.9/1220=27...(38) HB3 LYS 48 + HE2 LYS 48 OK 89 89 100 100 2.8-4.6 4.9=76, 1155/3.0=23...(39) HB2 LYS 93 + HE2 LYS 93 OK 81 81 100 100 4.0-5.0 3069/3.0=72, 5.1=66...(50) HB2 LYS 48 + HE2 LYS 48 OK 76 95 80 100 3.7-5.5 4.9=76, 2264/3.6=27...(38) HB3 LYS 93 + HE2 LYS 93 OK 56 56 100 100 4.0-4.7 5.1=66, ~3069=56...(49) HB3 LYS 93 + HE3 LYS 93 OK 55 58 95 100 4.1-5.5 5.1=66, ~3069=56...(49) HB2 LYS 93 + HE3 LYS 93 OK 46 83 55 100 4.0-5.2 3069/3.0=72, 5.1=66...(50) HB3 LYS 76 - HE3 LYS 85 far 15 100 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 98 0 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 81 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 78 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (1.32, 2.94, 41.80 ppm; 3.63 A increased from 3.23 A): 2 out of 13 assignments used, quality = 1.00: * HG2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.1-3.8 3.5=100 HG2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.0-3.7 3.5=100 QB ALA 60 - HE2 LYS 61 poor 20 79 25 - 3.3-7.3 QB ALA 60 - HE3 LYS 61 far 12 79 15 - 3.0-6.7 HG LEU 87 - HE3 LYS 85 far 0 83 0 - 4.5-7.7 HG LEU 87 - HE2 LYS 85 far 0 80 0 - 4.7-8.0 HD3 LYS 76 - HE3 LYS 85 far 0 73 0 - 6.3-10.5 HD3 LYS 76 - HE2 LYS 85 far 0 70 0 - 6.5-10.4 HB3 ARG 49 - HE3 LYS 48 far 0 77 0 - 6.6-9.8 HB3 ARG 49 - HE2 LYS 48 far 0 72 0 - 7.4-10.0 QB ALA 60 - HE3 LYS 93 far 0 87 0 - 9.4-11.8 HG12 ILE 83 - HE2 LYS 85 far 0 87 0 - 9.6-12.4 HG12 ILE 83 - HE3 LYS 85 far 0 90 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2664 from cnoeabs.peaks (1.52, 2.94, 41.80 ppm; 3.75 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.6-4.0 3.5=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.8-4.2 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 98 98 100 100 2.8-3.9 3.8=97, 3052/3.0=74...(34) HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.5-4.0 3.8=97, 3052/3.0=74...(34) HG3 LYS 76 - HE3 LYS 85 far 0 99 0 - 4.9-9.1 HD2 LYS 76 - HE3 LYS 85 far 0 97 0 - 5.0-9.5 HG13 ILE 101 - HE2 LYS 61 far 0 49 0 - 5.5-10.4 HG3 LYS 76 - HE2 LYS 85 far 0 97 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 94 0 - 6.0-9.2 HG13 ILE 101 - HE3 LYS 61 far 0 49 0 - 6.0-10.4 QB ALA 135 - HE2 LYS 85 far 0 99 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 100 0 - 6.7-8.7 HB2 GLU 122 - HE2 LYS 48 far 0 92 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 2665 from cnoeabs.peaks (1.57, 2.94, 41.80 ppm; 3.49 A): 8 out of 10 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.3-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 57 57 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 57 57 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 57 57 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 57 57 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HE3 LYS 85 far 0 100 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (1.57, 2.94, 41.80 ppm; 3.56 A): 10 out of 12 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 75 75 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 75 75 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 75 75 100 100 2.4-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 64 64 100 100 2.1-3.6 3.6=98, 1.8/1220=25...(32) HG3 LYS 48 + HE2 LYS 48 OK 45 60 75 100 2.2-4.2 3.6=98, 1.8/1220=19...(32) HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 99 99 - 100 HE2 LYS 93 + HE2 LYS 93 OK 98 98 - 100 HE2 LYS 48 + HE2 LYS 48 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE2 LYS 61 + HE2 LYS 61 OK 84 84 - 100 HE3 LYS 61 + HE3 LYS 61 OK 84 84 - 100 Reference assignment not found: HE2 LYS 85 - HE3 LYS 85 Peak 2668 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 99 99 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 95 95 - 100 HE2 LYS 61 + HE2 LYS 61 OK 90 90 - 100 HE3 LYS 61 + HE3 LYS 61 OK 90 90 - 100 Peak 2670 from cnoeabs.peaks (7.55, 3.93, 57.01 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-2.3 3.0=100 H TRP 88 + HA LYS 86 OK 63 87 100 72 2.9-3.2 7008/6991=34, 11698=21...(10) H ILE 91 - HA LYS 86 far 0 71 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (3.93, 3.93, 57.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 86 + HA LYS 86 OK 100 100 - 100 Peak 2672 from cnoeabs.peaks (1.92, 3.93, 57.01 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG13 ILE 83 - HA LYS 86 far 0 100 0 - 5.6-6.5 HB2 ARG 89 - HA LYS 86 far 0 89 0 - 6.4-8.9 HB3 ARG 89 - HA LYS 86 far 0 90 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 2673 from cnoeabs.peaks (2.18, 3.93, 57.01 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (1.39, 3.93, 57.01 ppm; 4.18 A increased from 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.5-4.1 3.9=100 HB VAL 82 - HA LYS 86 far 0 85 0 - 5.7-6.1 HB2 ARG 109 - HA LYS 86 far 0 97 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 2675 from cnoeabs.peaks (1.47, 3.93, 57.01 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.4-3.5 2715=87, 6983/6979=59...(19) HB2 LYS 76 - HA LYS 86 far 0 97 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (1.70, 3.93, 57.01 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.5-4.0 2726=100, 1.8/2737=84...(28) HB2 LYS 85 - HA LYS 86 far 0 100 0 - 4.7-5.3 HG3 ARG 89 - HA LYS 86 far 0 73 0 - 6.0-9.3 HB3 ARG 109 - HA LYS 86 far 0 81 0 - 6.1-8.4 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 8.0-8.3 HB3 ARG 144 - HA LYS 86 far 0 60 0 - 9.3-18.6 Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (1.80, 3.93, 57.01 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.3-4.6 2737=100, 1.8/2726=77...(27) Violated in 2 structures by 0.04 A. Peak 2678 from cnoeabs.peaks (3.06, 3.93, 57.01 ppm; 5.41 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.2 3.0/2737=94, 3.0/2726=91...(31) HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.9 3.0/2737=94, 2749/3.0=91...(28) HB3 TRP 88 + HA LYS 86 OK 81 100 95 85 3.8-6.0 7017/11698=41...(11) Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (3.06, 3.93, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.9 6.3=100 HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.2 6.3=100 HB3 TRP 88 + HA LYS 86 OK 94 100 100 94 3.8-6.0 7017/11698=47...(11) Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (8.12, 3.93, 57.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HA LYS 86 OK 100 100 100 100 2.7-2.9 3.6=100 H SER 138 - HA LYS 86 far 0 68 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (7.55, 1.92, 28.31 ppm; 3.90 A): 1 out of 11 assignments used, quality = 1.00: * H LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.8-4.1 4.0=92, 6979/3.0=78...(25) H TRP 88 - HB2 LYS 86 poor 17 87 25 79 4.3-4.9 7008/6992=38...(6) H ILE 91 - HB2 ARG 89 far 0 25 0 - 4.8-5.8 H TRP 88 - HB2 ARG 89 far 0 33 0 - 4.9-6.4 H TRP 88 - HB3 ARG 89 far 0 36 0 - 5.1-6.5 H ILE 91 - HB3 ARG 89 far 0 27 0 - 5.5-5.9 H LYS 86 - HB2 ARG 89 far 0 44 0 - 8.2-10.5 H ILE 91 - HB2 LYS 86 far 0 71 0 - 8.5-9.8 H LYS 86 - HB3 ARG 89 far 0 47 0 - 8.8-10.6 H LEU 95 - HB2 ARG 89 far 0 34 0 - 9.1-10.5 H LEU 95 - HB3 ARG 89 far 0 37 0 - 9.1-10.3 Violated in 3 structures by 0.02 A. Peak 2682 from cnoeabs.peaks (3.93, 1.92, 28.31 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 86 - HB2 ARG 89 far 0 44 0 - 6.4-8.9 HA LYS 86 - HB3 ARG 89 far 0 47 0 - 7.0-9.0 HA PHE 106 - HB2 LYS 86 far 0 68 0 - 7.7-10.2 HA3 GLY 94 - HB3 ARG 89 far 0 28 0 - 9.8-11.2 HA3 GLY 94 - HB2 ARG 89 far 0 26 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (1.92, 1.92, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 86 + HB2 LYS 86 OK 100 100 - 100 HB3 ARG 89 + HB3 ARG 89 OK 38 38 - 100 HB2 ARG 89 + HB2 ARG 89 OK 34 34 - 100 Peak 2684 from cnoeabs.peaks (2.18, 1.92, 28.31 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 86 - HB2 ARG 89 far 0 44 0 - 5.8-9.2 HB3 LYS 86 - HB3 ARG 89 far 0 47 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (1.39, 1.92, 28.31 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 LYS 93 - HB3 ARG 89 far 0 28 0 - 6.8-9.4 HG3 LYS 93 - HB2 ARG 89 far 0 26 0 - 7.3-9.6 HG2 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.6-11.1 HG2 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.1-11.2 HB VAL 82 - HB2 LYS 86 far 0 85 0 - 8.2-8.8 HB2 ARG 109 - HB2 LYS 86 far 0 97 0 - 9.5-11.5 HB VAL 82 - HB2 ARG 89 far 0 32 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.47, 1.92, 28.31 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 HG3 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.9-11.0 HG3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.5-11.1 HG13 ILE 101 - HB3 ARG 89 far 0 31 0 - 8.7-10.5 HB2 LYS 76 - HB2 ARG 89 far 0 41 0 - 8.9-10.9 HG13 ILE 101 - HB2 ARG 89 far 0 29 0 - 8.9-11.9 HB2 LYS 76 - HB2 LYS 86 far 0 97 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (1.70, 1.92, 28.31 ppm; 3.53 A): 3 out of 16 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.5-3.8 3.5=100 HG3 ARG 89 + HB3 ARG 89 OK 28 28 100 100 2.5-3.0 2.8=100 HG3 ARG 89 + HB2 ARG 89 OK 26 26 100 100 2.4-3.0 2.8=100 HD2 LYS 93 - HB3 ARG 89 far 0 30 0 - 4.8-8.4 HD2 LYS 93 - HB2 ARG 89 far 0 28 0 - 4.9-10.0 HB2 LYS 85 - HB2 LYS 86 far 0 100 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 73 0 - 5.3-8.8 HB2 LYS 85 - HB2 ARG 89 far 0 44 0 - 7.9-10.3 HB3 ARG 109 - HB2 LYS 86 far 0 81 0 - 8.1-11.1 HD2 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.4-11.6 HG LEU 97 - HB3 ARG 89 far 0 37 0 - 8.4-9.5 HG LEU 97 - HB2 ARG 89 far 0 34 0 - 8.7-9.8 HB3 ARG 144 - HB2 LYS 86 far 0 60 0 - 8.7-18.1 HD2 LYS 86 - HB3 ARG 89 far 0 47 0 - 9.0-11.8 HB2 LYS 85 - HB3 ARG 89 far 0 47 0 - 9.1-10.5 HB3 GLU 81 - HB2 LYS 86 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2688 from cnoeabs.peaks (1.80, 1.92, 28.31 ppm; 3.90 A increased from 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.4-3.9 3.5=100 HG LEU 72 - HB2 ARG 89 far 0 35 0 - 8.2-9.8 HD3 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.3-11.5 HG LEU 72 - HB3 ARG 89 far 0 38 0 - 8.6-9.8 HD3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.8-11.8 HB3 LEU 72 - HB2 ARG 89 far 0 42 0 - 9.8-10.9 Violated in 1 structures by 0.00 A. Peak 2689 from cnoeabs.peaks (3.06, 1.92, 28.31 ppm; 5.07 A): 3 out of 6 assignments used, quality = 1.00: HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.9-5.4 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 21 100 35 61 4.9-7.7 7017/8934=35...(5) HB3 TRP 88 - HB3 ARG 89 poor 9 47 20 - 4.9-6.2 HB3 TRP 88 - HB2 ARG 89 lone 3 44 55 12 4.5-6.3 7017/8934=12 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (3.06, 1.92, 28.31 ppm; 5.22 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.9-5.4 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 22 100 35 64 4.9-7.7 7017/8934=37...(5) HB3 TRP 88 - HB3 ARG 89 poor 9 46 20 - 4.9-6.2 HB3 TRP 88 - HB2 ARG 89 lone 3 44 60 13 4.5-6.3 7017/8934=12 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (7.55, 2.18, 28.31 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.5-3.9 4.0=100 H TRP 88 + HB3 LYS 86 OK 50 87 80 71 4.2-5.2 7008/4.6=39, 2670/3.0=30...(5) H ILE 91 - HB3 LYS 86 far 0 71 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (3.93, 2.18, 28.31 ppm; 3.63 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.3-2.7 2.3=100 HA LEU 29 - HB2 GLN 25 far 0 74 0 - 5.7-6.9 HA PHE 106 - HB3 LYS 86 far 0 68 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (1.92, 2.18, 28.31 ppm; 2.95 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB2 GLN 25 far 0 76 0 - 5.4-19.6 HB2 ARG 89 - HB3 LYS 86 far 0 89 0 - 5.8-9.2 HG2 PRO 12 - HB2 GLN 25 far 0 73 0 - 6.1-18.2 HB2 LYS 24 - HB2 GLN 25 far 0 65 0 - 6.1-6.8 HB3 ARG 89 - HB3 LYS 86 far 0 90 0 - 6.3-9.4 HB3 LEU 132 - HG2 PRO 129 far 0 63 0 - 6.4-6.9 HB2 PRO 118 - HG2 PRO 129 far 0 65 0 - 6.7-9.3 HB2 GLN 62 - HB2 GLN 25 far 0 73 0 - 7.2-8.4 HG13 ILE 83 - HB3 LYS 86 far 0 100 0 - 7.6-9.0 HB3 GLU 122 - HG2 PRO 129 far 0 39 0 - 8.3-11.5 HB2 MET 59 - HB2 GLN 25 far 0 78 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (2.18, 2.18, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB3 LYS 86 OK 100 100 - 100 HB2 GLN 25 + HB2 GLN 25 OK 68 68 - 100 HG2 PRO 129 + HG2 PRO 129 OK 65 65 - 100 Peak 2696 from cnoeabs.peaks (1.39, 2.18, 28.31 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 LYS 24 - HB2 GLN 25 far 0 56 0 - 5.0-7.5 HB VAL 82 - HB3 LYS 86 far 0 85 0 - 7.9-8.6 HB2 ARG 109 - HB3 LYS 86 far 0 97 0 - 8.2-11.3 HG LEU 132 - HG2 PRO 129 far 0 58 0 - 8.4-9.1 HB3 LEU 39 - HB2 GLN 25 far 0 68 0 - 8.9-11.4 HB2 ARG 35 - HB2 GLN 25 far 0 68 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (1.47, 2.18, 28.31 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 LEU 29 - HB2 GLN 25 far 0 60 0 - 7.1-8.9 HB2 LYS 76 - HB3 LYS 86 far 0 97 0 - 9.2-10.2 HB3 LEU 66 - HB2 GLN 25 far 0 63 0 - 9.2-12.2 QB ALA 134 - HG2 PRO 129 far 0 60 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (1.70, 2.18, 28.31 ppm; 3.51 A): 1 out of 10 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.2-2.9 3.5=100 HG LEU 26 - HB2 GLN 25 poor 18 71 25 - 3.9-6.0 HB2 LYS 85 - HB3 LYS 86 far 0 100 0 - 5.0-6.4 HG3 ARG 89 - HB3 LYS 86 far 0 73 0 - 5.3-9.4 HG LEU 66 - HB2 GLN 25 far 0 52 0 - 7.1-11.2 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 7.1-9.8 HB3 ARG 144 - HB3 LYS 86 far 0 60 0 - 7.5-16.8 HB3 LEU 95 - HB2 GLN 25 far 0 78 0 - 8.8-10.4 HB3 GLU 81 - HB3 LYS 86 far 0 68 0 - 9.6-10.4 HB ILE 58 - HB2 GLN 25 far 0 78 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2699 from cnoeabs.peaks (1.80, 2.18, 28.31 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-3.2 3.5=100 HB3 LYS 24 - HB2 GLN 25 far 0 78 0 - 4.5-6.0 HB2 MET 11 - HB2 GLN 25 far 0 66 0 - 8.6-19.2 HB3 MET 59 - HB2 GLN 25 far 0 52 0 - 8.7-12.5 HB3 MET 68 - HB2 GLN 25 far 0 52 0 - 9.1-11.3 HG LEU 39 - HB2 GLN 25 far 0 42 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (3.06, 2.18, 28.31 ppm; 5.36 A): 3 out of 7 assignments used, quality = 1.00: HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.1-4.6 4.9=100 * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.5-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 31 100 50 61 4.3-8.4 4.0/2692=25, 2678/3.0=20...(6) HB2 TYR 27 - HB2 GLN 25 far 0 77 0 - 6.2-6.9 HB3 ASP 65 - HB2 GLN 25 far 0 52 0 - 6.4-9.3 HB2 PHE 67 - HB2 GLN 25 far 0 52 0 - 9.1-11.7 HA TYR 119 - HG2 PRO 129 far 0 51 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2701 from cnoeabs.peaks (3.06, 2.18, 28.31 ppm; 5.47 A): 3 out of 7 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.1-4.6 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.5-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 31 100 50 63 4.3-8.4 4.0/2692=26, 2678/3.0=20...(6) HB2 TYR 27 - HB2 GLN 25 far 0 77 0 - 6.2-6.9 HB3 ASP 65 - HB2 GLN 25 far 0 54 0 - 6.4-9.3 HB2 PHE 67 - HB2 GLN 25 far 0 54 0 - 9.1-11.7 HA TYR 119 - HG2 PRO 129 far 0 49 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (7.55, 1.39, 24.82 ppm; 4.30 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HG2 LYS 86 OK 100 100 100 100 4.1-4.4 6983/1.8=94, 6979/3.9=72...(22) H TRP 88 - HG2 LYS 86 far 0 87 0 - 6.3-6.8 Violated in 2 structures by 0.01 A. Peak 2704 from cnoeabs.peaks (3.93, 1.39, 24.82 ppm; 4.13 A increased from 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.5-4.1 3.9=100 HA PHE 106 - HG2 LYS 86 far 0 68 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 2705 from cnoeabs.peaks (1.92, 1.39, 24.82 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 ARG 89 - HG2 LYS 86 far 0 89 0 - 7.6-11.1 HB3 ARG 89 - HG2 LYS 86 far 0 90 0 - 8.1-11.2 HG13 ILE 83 - HG2 LYS 86 far 0 100 0 - 8.4-9.6 HB3 ARG 141 - HG2 LYS 86 far 0 63 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2706 from cnoeabs.peaks (2.18, 1.39, 24.82 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (1.39, 1.39, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 86 + HG2 LYS 86 OK 100 100 - 100 Peak 2708 from cnoeabs.peaks (1.47, 1.39, 24.82 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (1.70, 1.39, 24.82 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LYS 85 - HG2 LYS 86 far 0 100 0 - 6.2-7.0 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 7.3-11.1 HB3 ARG 144 - HG2 LYS 86 far 0 60 0 - 7.5-16.4 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 8.5-11.6 HG3 ARG 141 - HG2 LYS 86 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (1.80, 1.39, 24.82 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 145 - HG2 LYS 86 far 0 98 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (3.06, 1.39, 24.82 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.1-3.7 3.9=100 * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.1-3.8 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.8-9.6 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (3.06, 1.39, 24.82 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.1-3.7 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.1-3.8 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.8-9.6 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (7.55, 1.47, 24.82 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.5-3.3 6983=100, 6979/2675=62...(18) H TRP 88 - HG3 LYS 86 far 0 87 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 2715 from cnoeabs.peaks (3.93, 1.47, 24.82 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-3.5 2675=100, 6979/6983=64...(19) HA PHE 106 - HG3 LYS 86 far 0 68 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (1.92, 1.47, 24.82 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 HG13 ILE 83 - HG3 LYS 86 far 0 100 0 - 6.6-8.4 HB2 ARG 89 - HG3 LYS 86 far 0 89 0 - 7.9-11.0 HB3 ARG 89 - HG3 LYS 86 far 0 90 0 - 8.5-11.1 HB ILE 136 - HG3 LYS 86 far 0 100 0 - 9.5-12.1 HB3 ARG 141 - HG3 LYS 86 far 0 63 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (2.18, 1.47, 24.82 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.9-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (1.39, 1.47, 24.82 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HG3 LYS 86 far 0 85 0 - 7.4-8.5 HB2 ARG 109 - HG3 LYS 86 far 0 97 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.47, 1.47, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG3 LYS 86 OK 100 100 - 100 Peak 2720 from cnoeabs.peaks (1.70, 1.47, 24.82 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 85 - HG3 LYS 86 far 0 100 0 - 4.7-6.3 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 7.1-11.3 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 7.5-10.9 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 8.8-9.5 HB3 ARG 144 - HG3 LYS 86 far 0 60 0 - 9.1-17.8 Violated in 0 structures by 0.00 A. Peak 2721 from cnoeabs.peaks (1.80, 1.47, 24.82 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2722 from cnoeabs.peaks (3.06, 1.47, 24.82 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=100 * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2723 from cnoeabs.peaks (3.06, 1.47, 24.82 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2724 from cnoeabs.peaks (8.12, 1.47, 24.82 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HG3 LYS 86 OK 100 100 100 100 4.4-5.0 6988/6983=89...(8) H SER 138 - HG3 LYS 86 far 0 68 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (7.55, 1.70, 29.40 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.3 6983/3.0=73, 6985/1.8=73...(25) H TRP 88 - HD2 LYS 86 far 0 87 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (3.93, 1.70, 29.40 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.5-4.0 2676=100, 2737/1.8=88...(28) HA PHE 106 - HD2 LYS 86 far 0 68 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (1.92, 1.70, 29.40 ppm; 2.98 A): 0 out of 7 assignments used, quality = 0.00: ! HB2 LYS 86 - HD2 LYS 86 far 5 100 5 - 3.5-3.8 HG13 ILE 83 - HD2 LYS 86 far 0 100 0 - 6.3-8.4 HB2 ARG 89 - HD2 LYS 86 far 0 89 0 - 8.4-11.6 HB3 ARG 89 - HD2 LYS 86 far 0 90 0 - 9.0-11.8 HB ILE 136 - HD2 LYS 86 far 0 100 0 - 9.2-11.5 HB3 ARG 141 - HD2 LYS 86 far 0 63 0 - 9.4-11.0 HB2 ARG 140 - HD2 LYS 86 far 0 97 0 - 9.7-11.9 Violated in 20 structures by 0.73 A. Peak 2728 from cnoeabs.peaks (2.18, 1.70, 29.40 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.5=69, 2739/1.8=69...(37) Violated in 0 structures by 0.00 A. Peak 2729 from cnoeabs.peaks (1.39, 1.70, 29.40 ppm; 3.20 A increased from 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB VAL 82 - HD2 LYS 86 far 0 85 0 - 7.1-8.7 HB2 ARG 109 - HD2 LYS 86 far 0 97 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (1.47, 1.70, 29.40 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 76 - HD2 LYS 86 far 0 97 0 - 9.0-10.0 QB ALA 134 - HD2 LYS 86 far 0 97 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2731 from cnoeabs.peaks (1.70, 1.70, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 86 + HD2 LYS 86 OK 100 100 - 100 Peak 2732 from cnoeabs.peaks (1.80, 1.70, 29.40 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (3.06, 1.70, 29.40 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.9-9.7 Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (3.06, 1.70, 29.40 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.9-9.7 Violated in 0 structures by 0.00 A. Peak 2736 from cnoeabs.peaks (7.55, 1.80, 29.40 ppm; 4.29 A increased from 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-4.3 6985=100, 2725/1.8=81...(23) H TRP 88 - HD3 LYS 86 far 0 87 0 - 6.2-7.2 Violated in 2 structures by 0.00 A. Peak 2737 from cnoeabs.peaks (3.93, 1.80, 29.40 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.95: * HA LYS 86 + HD3 LYS 86 OK 95 100 95 100 3.3-4.6 2677=86, 3.0/2739=72...(27) HA PHE 106 - HD3 LYS 86 far 0 68 0 - 7.5-10.9 Violated in 2 structures by 0.06 A. Peak 2738 from cnoeabs.peaks (1.92, 1.80, 29.40 ppm; 3.75 A increased from 3.16 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.4-3.9 3.5=100 HG13 ILE 83 - HD3 LYS 86 far 0 100 0 - 6.7-9.6 HB2 ARG 89 - HD3 LYS 86 far 0 89 0 - 8.3-11.5 HB3 ARG 141 - HD3 LYS 86 far 0 63 0 - 8.5-10.9 HB3 ARG 89 - HD3 LYS 86 far 0 90 0 - 8.8-11.8 HB2 ARG 140 - HD3 LYS 86 far 0 97 0 - 8.9-11.8 HB ILE 136 - HD3 LYS 86 far 0 100 0 - 9.8-12.2 Violated in 1 structures by 0.01 A. Peak 2739 from cnoeabs.peaks (2.18, 1.80, 29.40 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-3.2 2699=68, 2728/1.8=68...(36) Violated in 1 structures by 0.01 A. Peak 2740 from cnoeabs.peaks (1.39, 1.80, 29.40 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 82 - HD3 LYS 86 far 0 85 0 - 7.4-9.9 HB2 ARG 109 - HD3 LYS 86 far 0 97 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2741 from cnoeabs.peaks (1.47, 1.80, 29.40 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 - HD3 LYS 86 far 0 97 0 - 9.1-11.5 QB ALA 134 - HD3 LYS 86 far 0 97 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (1.70, 1.80, 29.40 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HD2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 85 - HD3 LYS 86 far 0 100 0 - 5.0-7.3 HB3 ARG 144 - HD3 LYS 86 far 0 60 0 - 6.6-15.6 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 7.2-10.9 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 7.7-11.7 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 8.2-10.8 HG3 ARG 141 - HD3 LYS 86 far 0 87 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 2743 from cnoeabs.peaks (1.80, 1.80, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD3 LYS 86 OK 100 100 - 100 Peak 2744 from cnoeabs.peaks (3.06, 1.80, 29.40 ppm; 3.07 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 6.3-10.3 Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (3.06, 1.80, 29.40 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 6.3-10.3 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (7.55, 3.06, 42.25 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.5-4.5 2725/3.0=69, 6985/3.0=66...(27) H LYS 86 + HE3 LYS 86 OK 80 100 80 100 3.9-5.1 2725/3.0=69, 6985/3.0=66...(26) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.5-8.2 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.6-8.8 H LEU 95 - HB3 ASP 30 far 0 82 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2748 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 5.11 A increased from 4.54 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.6-5.2 2737/3.0=90, 2726/3.0=86...(31) HA LYS 86 + HE3 LYS 86 OK 95 100 95 100 4.9-5.9 2737/3.0=90, 3.0/2749=86...(28) HA LEU 29 + HB3 ASP 30 OK 54 93 100 58 5.1-5.4 10847/8446=23...(6) HA3 GLY 94 - HB3 ASP 30 far 0 67 0 - 7.0-8.0 HA PHE 106 - HE3 LYS 86 far 0 68 0 - 8.9-11.7 HA PHE 106 - HE2 LYS 86 far 0 68 0 - 9.4-10.5 HA2 GLY 143 - HE3 LYS 86 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2749 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 3.95 A): 1 out of 15 assignments used, quality = 0.80: HB2 LYS 86 + HE3 LYS 86 OK 80 100 80 100 4.4-5.4 4.9=53, ~2739=45...(43) QE MET 68 - HB3 ASP 30 far 14 93 15 - 4.4-5.1 ! HB2 LYS 86 - HE2 LYS 86 far 0 100 0 - 4.9-5.4 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 7.0-9.3 HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 7.1-8.0 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 7.9-8.8 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 7.9-9.6 HB2 ARG 140 - HE3 LYS 86 far 0 96 0 - 8.5-10.9 QE MET 68 - HE3 LYS 34 far 0 68 0 - 8.8-11.4 HB ILE 136 - HE3 LYS 86 far 0 100 0 - 9.0-11.1 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 9.0-9.6 QE MET 68 - HE2 LYS 34 far 0 61 0 - 9.1-10.8 HB2 ARG 140 - HE2 LYS 86 far 0 97 0 - 9.3-10.1 HB3 ARG 140 - HE3 LYS 86 far 0 73 0 - 9.4-11.9 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.9-13.7 Violated in 20 structures by 0.73 A. Peak 2750 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 4.74 A increased from 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.5-4.8 4.9=92, 2739/3.0=92...(36) HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.1-4.6 1.8/2749=94, 4.9=92...(35) HG LEU 29 - HB3 ASP 30 far 0 70 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 3.1-3.8 3.9=59, 3.0/2753=29...(25) HG2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.1-3.7 3.9=59, 2.9/2749=41...(24) HB2 ARG 35 - HB3 ASP 30 far 0 87 0 - 3.9-6.3 HB2 ARG 35 - HE3 LYS 34 far 0 62 0 - 7.1-9.1 HB2 ARG 35 - HE2 LYS 34 far 0 56 0 - 7.1-9.4 HG2 LYS 36 - HE3 LYS 34 far 0 51 0 - 8.2-12.0 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 8.3-9.0 HG2 LYS 36 - HB3 ASP 30 far 0 74 0 - 8.9-12.6 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 9.1-10.8 HG2 LYS 36 - HE2 LYS 34 far 0 45 0 - 9.2-11.9 HB3 LEU 39 - HB3 ASP 30 far 0 87 0 - 9.3-11.1 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 9.4-12.5 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 9.4-10.4 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=67, 1.8/2751=38...(26) HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=67, 2.9/2749=45...(25) HB3 LEU 29 + HB3 ASP 30 OK 30 79 90 43 3.6-4.1 6132/3.8=32, 2.9/2748=6...(4) QB ALA 134 - HE2 LYS 86 far 0 97 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 96 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (1.70, 3.06, 42.25 ppm; 2.82 A): 2 out of 14 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-2.9 3.0=87, 3.0/2751=19...(31) HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.5-3.0 3.0=87, 3.5/2749=25...(29) HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.3-8.1 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.5-7.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 7.2-11.3 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 8.5-10.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.5-16.3 HB3 ARG 109 - HE3 LYS 86 far 0 80 0 - 8.5-11.7 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 8.5-10.7 HB3 ARG 144 - HE2 LYS 86 far 0 60 0 - 8.7-17.1 HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 8.8-9.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.0-9.8 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.6-11.1 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2754 from cnoeabs.peaks (1.80, 3.06, 42.25 ppm; 3.21 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 62 62 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 62 62 100 100 2.3-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 70 0 - 5.7-6.6 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.4-8.6 HD3 LYS 36 - HE2 LYS 34 far 0 45 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 51 0 - 7.7-9.7 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 8.5-10.9 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 9.3-10.2 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.3-10.5 HD3 LYS 36 - HB3 ASP 30 far 0 74 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 38 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 34 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 94 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 84 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 89 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 94 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 70 70 - 100 HE2 LYS 34 + HE2 LYS 34 OK 60 60 - 100 Peak 2756 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 71 71 - 100 HE2 LYS 34 + HE2 LYS 34 OK 61 61 - 100 Reference assignment not found: HE3 LYS 86 - HE2 LYS 86 Peak 2758 from cnoeabs.peaks (7.55, 3.06, 42.25 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: H LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.5-4.5 2725/3.0=69, 6985/3.0=66...(27) * H LYS 86 + HE3 LYS 86 OK 80 100 80 100 3.9-5.1 2725/3.0=69, 6985/3.0=66...(26) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.5-8.2 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.6-8.8 H LEU 95 - HB3 ASP 30 far 0 82 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2759 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 5.11 A increased from 4.54 A): 3 out of 7 assignments used, quality = 1.00: HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.6-5.2 2737/3.0=90, 2726/3.0=86...(31) * HA LYS 86 + HE3 LYS 86 OK 95 100 95 100 4.9-5.9 2737/3.0=90, 3.0/2760=86...(28) HA LEU 29 + HB3 ASP 30 OK 54 92 100 58 5.1-5.4 10847/8446=23...(6) HA3 GLY 94 - HB3 ASP 30 far 0 66 0 - 7.0-8.0 HA PHE 106 - HE3 LYS 86 far 0 68 0 - 8.9-11.7 HA PHE 106 - HE2 LYS 86 far 0 68 0 - 9.4-10.5 HA2 GLY 143 - HE3 LYS 86 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2760 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 3.95 A): 1 out of 15 assignments used, quality = 0.80: * HB2 LYS 86 + HE3 LYS 86 OK 80 100 80 100 4.4-5.4 4.9=53, ~2739=45...(43) QE MET 68 - HB3 ASP 30 far 14 92 15 - 4.4-5.1 HB2 LYS 86 - HE2 LYS 86 far 0 100 0 - 4.9-5.4 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 7.0-9.3 HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 7.1-8.0 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 7.9-8.8 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 7.9-9.6 HB2 ARG 140 - HE3 LYS 86 far 0 97 0 - 8.5-10.9 QE MET 68 - HE3 LYS 34 far 0 69 0 - 8.8-11.4 HB ILE 136 - HE3 LYS 86 far 0 100 0 - 9.0-11.1 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 9.0-9.6 QE MET 68 - HE2 LYS 34 far 0 63 0 - 9.1-10.8 HB2 ARG 140 - HE2 LYS 86 far 0 96 0 - 9.3-10.1 HB3 ARG 140 - HE3 LYS 86 far 0 73 0 - 9.4-11.9 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.9-13.7 Violated in 20 structures by 0.73 A. Peak 2761 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 4.74 A increased from 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.1-4.6 1.8/2760=94, 4.9=92...(35) HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.5-4.8 4.9=92, 2739/3.0=92...(36) HG LEU 29 - HB3 ASP 30 far 0 69 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 2762 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 3.1-3.8 3.9=59, 3.0/2764=29...(25) * HG2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.1-3.7 3.9=59, 2.9/2760=41...(24) HB2 ARG 35 - HB3 ASP 30 far 0 87 0 - 3.9-6.3 HB2 ARG 35 - HE3 LYS 34 far 0 64 0 - 7.1-9.1 HB2 ARG 35 - HE2 LYS 34 far 0 58 0 - 7.1-9.4 HG2 LYS 36 - HE3 LYS 34 far 0 52 0 - 8.2-12.0 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 8.3-9.0 HG2 LYS 36 - HB3 ASP 30 far 0 73 0 - 8.9-12.6 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 9.1-10.8 HG2 LYS 36 - HE2 LYS 34 far 0 47 0 - 9.2-11.9 HB3 LEU 39 - HB3 ASP 30 far 0 87 0 - 9.3-11.1 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 9.4-12.5 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 9.4-10.4 HB2 LEU 69 - HB3 ASP 30 far 0 94 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=68, 1.8/2762=38...(26) * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=68, 2.9/2760=45...(25) HB3 LEU 29 + HB3 ASP 30 OK 30 78 90 43 3.6-4.1 6132/3.8=32, 2.9/2748=6...(4) QB ALA 134 - HE2 LYS 86 far 0 96 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 97 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (1.70, 3.06, 42.25 ppm; 2.82 A): 2 out of 14 assignments used, quality = 1.00: HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-2.9 3.0=87, 3.0/2762=19...(31) * HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.5-3.0 3.0=87, 3.5/2760=25...(29) HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.3-8.1 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.5-7.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 7.2-11.3 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 8.5-10.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.5-16.3 HB3 ARG 109 - HE3 LYS 86 far 0 81 0 - 8.5-11.7 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 8.5-10.7 HB3 ARG 144 - HE2 LYS 86 far 0 60 0 - 8.7-17.1 HB3 LEU 95 - HB3 ASP 30 far 0 96 0 - 8.8-9.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.0-9.8 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.6-11.1 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2765 from cnoeabs.peaks (1.80, 3.06, 42.25 ppm; 3.21 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 64 64 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 64 64 100 100 2.3-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 69 0 - 5.7-6.6 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.4-8.6 HD3 LYS 36 - HE2 LYS 34 far 0 47 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 52 0 - 7.7-9.7 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 8.5-10.9 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 9.3-10.2 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.3-10.5 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 39 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 35 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 93 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 89 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 93 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2766 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 72 72 - 100 HE2 LYS 34 + HE2 LYS 34 OK 62 62 - 100 Reference assignment not found: HE2 LYS 86 - HE3 LYS 86 Peak 2767 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 72 72 - 100 HE2 LYS 34 + HE2 LYS 34 OK 63 63 - 100 Peak 2769 from cnoeabs.peaks (8.12, 4.64, 53.94 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 87 + HA LEU 87 OK 100 100 100 100 2.9-2.9 3.0=100 H ASP 16 + HA ASP 16 OK 58 58 100 100 2.3-2.9 3.0=100 H SER 138 - HA ASN 139 far 0 25 0 - 5.1-5.3 H HIS 14 - HA ASP 16 far 0 58 0 - 6.7-8.9 H LEU 87 - HA ASN 139 far 0 46 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (4.64, 4.64, 53.94 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 HA ASP 16 + HA ASP 16 OK 70 70 - 100 HA ASN 139 + HA ASN 139 OK 42 42 - 100 HA ARG 124 + HA ARG 124 OK 32 32 - 100 Peak 2771 from cnoeabs.peaks (1.61, 4.64, 53.94 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 24 - HA ASP 16 far 0 71 0 - 4.8-19.6 HG3 ARG 144 - HA ASN 139 far 0 46 0 - 5.6-13.2 HG2 ARG 141 - HA ASN 139 far 0 43 0 - 7.0-7.9 HG2 ARG 144 - HA ASN 139 far 0 40 0 - 7.1-13.2 HD3 LYS 61 - HA ASP 16 far 0 56 0 - 9.0-14.7 HD2 LYS 61 - HA ASP 16 far 0 56 0 - 9.2-14.3 HG LEU 108 - HA LEU 87 far 0 99 0 - 9.5-10.5 HB2 LEU 79 - HA ARG 124 far 0 32 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (1.23, 4.64, 53.94 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 LYS 123 - HA ARG 124 far 0 38 0 - 6.5-7.6 HG3 LYS 61 - HA ASP 16 far 0 48 0 - 6.9-14.4 QG2 THR 99 - HA LEU 87 far 0 68 0 - 8.1-9.3 QG2 THR 107 - HA ASP 16 far 0 71 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.30, 4.64, 53.94 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.2-4.2 2.1/2802=88, 4.3=84...(15) HG13 ILE 58 - HA ASP 16 far 7 74 10 - 4.3-8.8 HG12 ILE 58 - HA ASP 16 far 0 67 0 - 5.0-10.3 HG3 LYS 24 - HA ASP 16 far 0 80 0 - 6.2-18.4 HG2 LYS 85 - HA LEU 87 far 0 83 0 - 6.8-7.7 QB ALA 104 - HA LEU 87 far 0 83 0 - 7.6-8.5 HG12 ILE 83 - HA ASN 139 far 0 46 0 - 8.3-9.0 HG12 ILE 83 - HA LEU 87 far 0 100 0 - 9.4-10.1 Violated in 1 structures by 0.01 A. Peak 2774 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.42 A increased from 3.22 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.0-3.2 2802=100, 2801/3.0=52...(17) QD1 LEU 87 + HA LEU 87 OK 45 100 45 100 3.8-4.1 2.1/2802=71, 4.0=61...(17) QD2 LEU 108 - HA LEU 87 far 0 81 0 - 8.8-9.2 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.42 A increased from 3.22 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.0-3.2 2802=100, 2801/3.0=52...(17) * QD1 LEU 87 + HA LEU 87 OK 45 100 45 100 3.8-4.1 2.1/2802=71, 4.0=61...(17) QD2 LEU 108 - HA LEU 87 far 0 78 0 - 8.8-9.2 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (7.54, 4.64, 53.94 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * H TRP 88 + HA LEU 87 OK 100 100 100 100 3.0-3.3 3.6=100 H ILE 91 - HA LEU 87 far 0 99 0 - 4.9-5.9 H LYS 86 - HA LEU 87 far 0 87 0 - 5.2-5.4 H LYS 86 - HA ASN 139 far 0 35 0 - 7.1-8.2 HD21 ASN 54 - HA ASP 16 far 0 64 0 - 8.8-21.2 H TRP 88 - HA ASN 139 far 0 46 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2777 from cnoeabs.peaks (8.12, 1.61, 42.32 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-2.9 4.0=100 H TYR 115 - HB3 LEU 64 far 0 99 0 - 8.8-9.9 H ASP 16 - HB3 LEU 64 far 0 79 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (4.64, 1.61, 42.32 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 111 - HB3 LEU 64 far 0 99 0 - 7.1-7.9 HA GLN 62 - HB3 LEU 64 far 0 77 0 - 7.6-8.0 HG1 THR 110 - HB3 LEU 64 far 0 99 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (1.61, 1.61, 42.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 Peak 2780 from cnoeabs.peaks (1.23, 1.61, 42.32 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 - HB3 LEU 64 far 9 93 10 - 4.2-5.3 HB3 LEU 97 - HB3 LEU 64 far 0 72 0 - 7.5-9.5 HG12 ILE 101 - HB3 LEU 64 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (1.30, 1.61, 42.32 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-2.9 3.0=100 HG2 LYS 85 - HB2 LEU 87 far 0 83 0 - 5.4-6.0 HG12 ILE 58 - HB3 LEU 64 far 0 89 0 - 6.0-6.9 HG13 ILE 58 - HB3 LEU 64 far 0 95 0 - 7.6-7.9 QB ALA 104 - HB3 LEU 64 far 0 81 0 - 7.8-9.0 HG12 ILE 83 - HB2 LEU 87 far 0 100 0 - 7.9-10.4 QB ALA 104 - HB2 LEU 87 far 0 83 0 - 9.3-10.3 HG LEU 79 - HB2 LEU 87 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (0.71, 1.61, 42.32 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.5 3.2=100 * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.7-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 64 far 0 79 0 - 4.5-5.5 QD2 LEU 108 - HB2 LEU 87 far 0 81 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (0.71, 1.61, 42.32 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.5 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.7-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 64 far 0 77 0 - 4.5-5.5 QD2 LEU 108 - HB2 LEU 87 far 0 78 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (7.54, 1.61, 42.32 ppm; 4.70 A increased from 4.43 A): 3 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB2 LEU 87 OK 100 100 100 100 3.5-4.5 4.6=100 H LYS 86 + HB2 LEU 87 OK 81 87 95 98 4.9-5.3 6988/7001=65, 11672=52...(11) H ILE 91 + HB2 LEU 87 OK 24 99 25 97 4.8-6.8 11024/8881=51...(12) H LEU 95 - HB3 LEU 64 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (8.12, 1.23, 42.32 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HB3 LEU 87 OK 100 100 100 100 3.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from cnoeabs.peaks (4.64, 1.23, 42.32 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2787 from cnoeabs.peaks (1.61, 1.23, 42.32 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (1.23, 1.23, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 2789 from cnoeabs.peaks (1.30, 1.23, 42.32 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 - HB3 LEU 87 far 0 83 0 - 6.6-7.4 QB ALA 104 - HB3 LEU 87 far 0 83 0 - 8.9-9.6 HG12 ILE 83 - HB3 LEU 87 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (0.71, 1.23, 42.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.1 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.0 3.2=100 QD2 LEU 108 - HB3 LEU 87 far 0 81 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (0.71, 1.23, 42.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.0 3.2=100 QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.1 3.1=100 QD2 LEU 108 - HB3 LEU 87 far 0 78 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (8.12, 1.30, 26.06 ppm; 4.45 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-3.9 7003=100, 2801/2.1=92...(19) H ASP 16 - HG13 ILE 58 poor 13 49 80 34 3.2-6.5 3.5/8025=18, 3.5/8025=15...(4) H ASP 16 - HG12 ILE 58 poor 11 37 30 - 3.2-8.0 H HIS 14 - HG13 ILE 58 far 5 49 10 - 4.9-9.5 H HIS 14 - HG12 ILE 58 far 0 37 0 - 6.0-10.8 H TYR 115 - HG LEU 79 far 0 84 0 - 8.9-9.4 H LEU 87 - HG LEU 79 far 0 85 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (4.64, 1.30, 26.06 ppm; 4.87 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.2-4.2 4.3=100 HA GLN 62 + HG13 ILE 58 OK 39 47 85 98 4.9-5.9 ~8294=44, ~8337=42...(15) HA ASP 16 - HG12 ILE 58 poor 12 46 25 - 5.0-10.3 HA ASP 16 - HG13 ILE 58 poor 7 59 45 24 4.3-8.8 3.0/2793=9, 10605/8025=6...(4) HA GLN 62 - HG12 ILE 58 far 0 36 0 - 5.9-6.3 HA PRO 129 - HG LEU 79 far 0 42 0 - 6.7-7.2 HG1 THR 110 - HG LEU 79 far 0 84 0 - 9.1-10.7 HA MET 11 - HG13 ILE 58 far 0 42 0 - 9.1-15.8 HA GLN 111 - HG LEU 79 far 0 84 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2795 from cnoeabs.peaks (1.61, 1.30, 26.06 ppm; 4.35 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 LEU 79 + HG LEU 79 OK 64 64 100 100 3.0-3.0 3.0=100 HB3 LEU 64 - HG12 ILE 58 far 0 54 0 - 6.0-6.9 HD3 LYS 61 - HG13 ILE 58 far 0 47 0 - 7.0-10.9 HB3 LEU 64 - HG13 ILE 58 far 0 69 0 - 7.6-7.9 HD2 LYS 61 - HG13 ILE 58 far 0 47 0 - 7.6-10.7 HD3 LYS 61 - HG12 ILE 58 far 0 36 0 - 7.9-11.8 HD2 LYS 61 - HG12 ILE 58 far 0 36 0 - 8.8-11.7 HB2 LEU 87 - HG LEU 79 far 0 85 0 - 9.6-12.5 HG LEU 108 - HG LEU 79 far 0 81 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (1.23, 1.30, 26.06 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 132 + HG LEU 79 OK 46 46 100 99 3.9-4.5 3.2/10979=60, ~8738=39...(19) QG2 THR 107 - HG12 ILE 58 far 0 47 0 - 7.3-8.1 HG3 LYS 61 - HG13 ILE 58 far 0 40 0 - 8.0-9.6 QG2 THR 107 - HG13 ILE 58 far 0 61 0 - 8.3-9.1 HG3 LYS 61 - HG12 ILE 58 far 0 30 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (1.30, 1.30, 26.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 82 82 - 100 HG13 ILE 58 + HG13 ILE 58 OK 63 63 - 100 HG12 ILE 58 + HG12 ILE 58 OK 44 44 - 100 Peak 2798 from cnoeabs.peaks (0.71, 1.30, 26.06 ppm; 2.84 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 85 0 - 7.5-10.9 QD2 LEU 108 - HG LEU 87 far 0 81 0 - 8.6-10.5 QD1 LEU 87 - HG LEU 79 far 0 84 0 - 8.6-9.5 QD2 LEU 108 - HG LEU 79 far 0 62 0 - 9.0-9.8 QD2 LEU 108 - HG12 ILE 58 far 0 37 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (0.71, 1.30, 26.06 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 84 0 - 7.5-10.9 QD2 LEU 108 - HG LEU 87 far 0 78 0 - 8.6-10.5 QD1 LEU 87 - HG LEU 79 far 0 85 0 - 8.6-9.5 QD2 LEU 108 - HG LEU 79 far 0 59 0 - 9.0-9.8 QD2 LEU 108 - HG12 ILE 58 far 0 36 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (8.12, 0.71, 22.21 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.4-3.2 3.0/2802=59, 2809/2.1=56...(24) Violated in 0 structures by 0.00 A. Peak 2802 from cnoeabs.peaks (4.64, 0.71, 22.21 ppm; 3.23 A increased from 2.59 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 2.0-3.2 2775=65, 3.0/2801=47...(18) HA ASN 139 - QD2 LEU 87 far 0 97 0 - 9.6-10.5 Violated in 3 structures by 0.00 A. Peak 2803 from cnoeabs.peaks (1.61, 0.71, 22.21 ppm; 3.28 A increased from 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.7-3.2 3.1=100 HG LEU 108 - QD2 LEU 87 far 0 99 0 - 7.1-10.8 HB2 LEU 79 - QD2 LEU 87 far 0 83 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (1.23, 0.71, 22.21 ppm; 3.16 A increased from 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.3-3.1 3.1=100 QG2 THR 99 - QD2 LEU 87 far 0 68 0 - 8.6-9.3 QG2 THR 107 - QD2 LEU 87 far 0 95 0 - 9.2-12.1 HB3 LEU 97 - QD2 LEU 87 far 0 73 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2805 from cnoeabs.peaks (1.30, 0.71, 22.21 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 - QD2 LEU 87 far 0 83 0 - 4.4-5.0 HG12 ILE 83 - QD2 LEU 87 far 0 100 0 - 5.9-9.2 QB ALA 104 - QD2 LEU 87 far 0 83 0 - 7.2-9.0 HG LEU 79 - QD2 LEU 87 far 0 99 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 2806 from cnoeabs.peaks (0.71, 0.71, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 2807 from cnoeabs.peaks (0.71, 0.71, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Reference assignment not found: QD1 LEU 87 - QD2 LEU 87 Peak 2808 from cnoeabs.peaks (7.54, 0.71, 22.21 ppm; 4.60 A increased from 3.68 A): 3 out of 4 assignments used, quality = 1.00: * H TRP 88 + QD2 LEU 87 OK 100 100 100 100 2.5-4.7 7009/2802=80...(15) H LYS 86 + QD2 LEU 87 OK 87 87 100 100 3.4-4.7 3.6/8904=67...(19) H ILE 91 + QD2 LEU 87 OK 74 99 75 100 3.7-5.8 7057/10771=74...(13) H LEU 95 - QD2 LEU 87 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (8.12, 0.71, 25.72 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.3-3.8 2801/2.1=82, 4.4=74...(27) Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (4.64, 0.71, 25.72 ppm; 4.13 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.8-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 2811 from cnoeabs.peaks (1.61, 0.71, 25.72 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.5 3.2=100 HB2 LEU 79 - QD1 LEU 87 far 0 83 0 - 8.6-9.2 HG LEU 108 - QD1 LEU 87 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (1.23, 0.71, 25.72 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.2-3.0 3.2=100 QG2 THR 99 - QD1 LEU 87 far 0 68 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (1.30, 0.71, 25.72 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 - QD1 LEU 87 far 4 83 5 - 3.2-3.9 HG12 ILE 83 - QD1 LEU 87 far 0 100 0 - 7.2-8.8 HG LEU 79 - QD1 LEU 87 far 0 99 0 - 8.6-9.5 QB ALA 104 - QD1 LEU 87 far 0 83 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2814 from cnoeabs.peaks (0.71, 0.71, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Reference assignment not found: QD2 LEU 87 - QD1 LEU 87 Peak 2815 from cnoeabs.peaks (0.71, 0.71, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 2816 from cnoeabs.peaks (7.54, 0.71, 25.72 ppm; 5.55 A increased from 4.44 A): 3 out of 3 assignments used, quality = 1.00: * H TRP 88 + QD1 LEU 87 OK 100 100 100 100 4.4-5.3 7008/2809=90...(15) H ILE 91 + QD1 LEU 87 OK 99 99 100 100 5.7-6.1 2986/10066=85...(12) H LYS 86 + QD1 LEU 87 OK 87 87 100 100 3.3-5.4 4.7/2809=73...(20) Violated in 0 structures by 0.00 A. Peak 2817 from cnoeabs.peaks (7.54, 4.17, 60.43 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + HA TRP 88 OK 100 100 100 100 2.7-2.7 3.0=100 H ILE 91 + HA TRP 88 OK 99 99 100 100 3.1-3.3 7046=99, 7055/2953=59...(16) H LYS 86 - HA TRP 88 far 0 87 0 - 6.5-7.0 H LEU 95 - HA TRP 88 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (4.17, 4.17, 60.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TRP 88 + HA TRP 88 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 89 89 - 100 HA GLU 120 + HA GLU 120 OK 86 86 - 100 Peak 2819 from cnoeabs.peaks (3.30, 4.17, 60.43 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PHE 38 + HA PHE 38 OK 66 66 100 100 2.3-2.4 3.0=100 HD2 ARG 124 - HA GLU 120 far 0 89 0 - 4.8-6.3 HD3 ARG 109 - HA TRP 88 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (3.07, 4.17, 60.43 ppm; 4.06 A): 1 out of 8 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.7-3.0 3.0=100 HA TYR 119 - HA GLU 120 far 0 77 0 - 4.8-4.9 HB2 PHE 67 - HA PHE 38 far 0 55 0 - 6.2-6.6 HE2 LYS 34 - HA PHE 38 far 0 80 0 - 6.6-10.7 HA2 GLY 78 - HA GLU 120 far 0 80 0 - 6.9-8.0 HE3 LYS 34 - HA PHE 38 far 0 85 0 - 7.1-10.4 HA TYR 119 - HA PHE 38 far 0 77 0 - 8.7-10.4 HE2 LYS 86 - HA TRP 88 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2821 from cnoeabs.peaks (7.49, 4.17, 60.43 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HD1 TRP 88 + HA TRP 88 OK 100 100 100 100 4.3-4.5 4.6=100 H LEU 126 + HA GLU 120 OK 48 59 100 81 5.0-5.7 10340/3.8=29...(7) H TYR 70 - HA GLU 120 far 0 88 0 - 7.8-9.3 H TYR 70 - HA PHE 38 far 0 88 0 - 9.5-9.9 H TYR 70 - HA TRP 88 far 0 100 0 - 9.8-10.6 HE ARG 49 - HA GLU 120 far 0 85 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (7.20, 4.17, 60.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HE3 TRP 88 + HA TRP 88 OK 100 100 100 100 1.9-2.5 2822=98, 8998/8976=46...(17) H GLU 37 - HA PHE 38 far 0 77 0 - 5.0-5.1 H LYS 36 - HA PHE 38 far 0 82 0 - 6.6-6.9 QD PHE 45 - HA PHE 38 far 0 66 0 - 7.9-9.3 QD PHE 45 - HA GLU 120 far 0 66 0 - 8.2-8.8 QD TYR 27 - HA PHE 38 far 0 89 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (7.53, 4.17, 60.43 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HA TRP 88 OK 100 100 100 100 3.1-3.3 7046=100, 7055/2953=60...(16) H TRP 88 + HA TRP 88 OK 99 99 100 100 2.7-2.7 3.0=100 H LYS 86 - HA TRP 88 far 0 71 0 - 6.5-7.0 H LEU 95 - HA TRP 88 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (2.39, 4.17, 60.43 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 3.0-3.7 2953=100, 7055/7046=57...(19) HG3 GLU 37 - HA PHE 38 far 9 89 10 - 3.5-6.5 QE MET 46 - HA GLU 120 far 0 45 0 - 9.5-10.3 HG2 MET 59 - HA TRP 88 far 0 100 0 - 9.6-12.6 QE MET 46 - HA PHE 38 far 0 46 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (7.54, 3.30, 29.09 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.2-3.6 4.0=100 H ILE 91 - HB2 TRP 88 far 10 99 10 - 4.7-5.6 H LYS 86 - HB2 TRP 88 far 0 87 0 - 6.1-7.7 H LEU 95 - HB2 TRP 88 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2830 from cnoeabs.peaks (4.17, 3.30, 29.09 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2831 from cnoeabs.peaks (3.30, 3.30, 29.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 88 + HB2 TRP 88 OK 100 100 - 100 Peak 2832 from cnoeabs.peaks (3.07, 3.30, 29.09 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HB2 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 86 - HB2 TRP 88 far 0 100 0 - 8.9-10.7 HE3 LYS 86 - HB2 TRP 88 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2833 from cnoeabs.peaks (7.49, 3.30, 29.09 ppm; 6.28 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (7.54, 3.07, 29.09 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.2-3.5 4.0=100 H ILE 91 - HB3 TRP 88 poor 20 99 20 - 4.7-5.6 H LYS 86 - HB3 TRP 88 far 0 87 0 - 5.9-7.7 H LEU 95 - HB3 TRP 88 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (4.17, 3.07, 29.09 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2841 from cnoeabs.peaks (3.30, 3.07, 29.09 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HB3 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HB3 TRP 88 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2842 from cnoeabs.peaks (3.07, 3.07, 29.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 88 + HB3 TRP 88 OK 100 100 - 100 Peak 2843 from cnoeabs.peaks (7.49, 3.07, 29.09 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (4.29, 4.29, 59.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 89 + HA ARG 89 OK 100 100 - 100 Peak 2850 from cnoeabs.peaks (1.93, 4.29, 59.11 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 89 + HA ARG 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 86 - HA ARG 89 far 0 89 0 - 7.5-9.0 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 9.1-10.3 QE MET 68 - HA ARG 89 far 0 68 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (1.90, 4.29, 59.11 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 LYS 93 - HA ARG 89 far 0 98 0 - 5.0-5.6 HB ILE 101 - HA ARG 89 far 0 100 0 - 6.6-7.5 HB2 LYS 86 - HA ARG 89 far 0 90 0 - 7.5-9.0 QE MET 68 - HA ARG 89 far 0 99 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2852 from cnoeabs.peaks (1.67, 4.29, 59.11 ppm; 4.02 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 89 + HA ARG 89 OK 100 100 100 100 3.5-3.8 3.8=100 HD2 LYS 93 - HA ARG 89 far 0 96 0 - 5.9-8.4 HD3 LYS 93 - HA ARG 89 far 0 92 0 - 6.2-7.9 HG LEU 97 - HA ARG 89 far 0 87 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (1.72, 4.29, 59.11 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.6-3.8 3.8=100 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 8.9-9.3 HB3 ARG 109 - HA ARG 89 far 0 100 0 - 9.3-11.2 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 9.8-11.5 HB2 LYS 85 - HA ARG 89 far 0 71 0 - 9.9-10.2 Violated in 2 structures by 0.00 A. Peak 2854 from cnoeabs.peaks (3.25, 4.29, 59.11 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HA ARG 89 OK 97 100 100 97 3.5-5.4 5.5=81, 3.0/2883=58...(5) HD3 ARG 89 + HA ARG 89 OK 91 93 100 97 3.6-5.0 5.5=81, 3.0/2883=58...(5) Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (3.23, 4.29, 59.11 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HA ARG 89 OK 97 100 100 97 3.6-5.0 5.5=81, 3.0/2883=58...(5) HD2 ARG 89 + HA ARG 89 OK 90 93 100 97 3.5-5.4 5.5=81, 3.0/2883=58...(5) Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (7.75, 4.29, 59.11 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HA ARG 89 OK 100 100 100 100 3.5-3.5 3.5=100 H SER 100 - HA ARG 89 far 0 63 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2857 from cnoeabs.peaks (8.67, 4.29, 59.11 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA ARG 89 OK 100 100 100 100 3.4-3.7 7064=100, 7076/8947=69...(14) Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (4.24, 4.29, 59.11 ppm; 4.88 A increased from 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HB THR 92 + HA ARG 89 OK 100 100 100 100 4.4-4.8 2999=98, 2.1/8947=97...(10) HB THR 99 + HA ARG 89 OK 65 78 100 83 3.7-4.8 2.1/8949=41...(9) HA LYS 93 - HA ARG 89 far 0 68 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 2859 from cnoeabs.peaks (4.29, 1.93, 28.79 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 99 - HB2 ARG 89 far 9 63 15 - 2.8-6.5 HA SER 100 - HB2 ARG 89 far 0 98 0 - 6.6-8.9 HA ARG 89 - HB2 LYS 86 far 0 44 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.93, 1.93, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 89 + HB2 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 34 34 - 100 Peak 2861 from cnoeabs.peaks (1.90, 1.93, 28.79 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 93 - HB2 ARG 89 far 0 98 0 - 4.9-7.0 HB2 LYS 86 - HB2 ARG 89 far 0 90 0 - 5.5-8.8 HB3 ARG 89 - HB2 LYS 86 far 0 44 0 - 6.0-8.9 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 7.9-10.3 HG13 ILE 83 - HB2 LYS 86 far 0 37 0 - 8.2-9.3 HB2 ARG 144 - HB2 LYS 86 far 0 22 0 - 8.6-18.3 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (1.67, 1.93, 28.79 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 89 - HB2 LYS 86 far 0 44 0 - 4.3-8.6 HD2 LYS 93 - HB2 ARG 89 far 0 96 0 - 4.9-10.0 HD3 LYS 93 - HB2 ARG 89 far 0 92 0 - 5.4-9.4 HG LEU 97 - HB2 ARG 89 far 0 87 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2863 from cnoeabs.peaks (1.72, 1.93, 28.79 ppm; 3.08 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD2 LYS 86 - HB2 LYS 86 far 4 26 15 - 3.5-3.8 HB2 LYS 85 - HB2 LYS 86 far 0 25 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.3-8.8 HB2 LYS 85 - HB2 ARG 89 far 0 71 0 - 7.9-10.3 HB ILE 83 - HB2 LYS 86 far 0 22 0 - 8.1-9.0 HB3 ARG 109 - HB2 LYS 86 far 0 44 0 - 8.1-11.1 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.4-11.6 HB3 ARG 144 - HB2 LYS 86 far 0 43 0 - 8.7-18.1 HB3 GLU 81 - HB2 LYS 86 far 0 44 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2864 from cnoeabs.peaks (3.25, 1.93, 28.79 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.4-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 37 0 - 5.3-8.7 HD2 ARG 89 - HB2 LYS 86 far 0 44 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (3.23, 1.93, 28.79 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.4-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.3-8.7 HD2 ARG 89 - HB2 LYS 86 far 0 37 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (7.75, 1.93, 28.79 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + HB2 ARG 89 OK 100 100 100 100 2.5-3.8 7032=100, 2874/1.8=69...(10) H SER 100 - HB2 ARG 89 far 0 63 0 - 6.7-9.2 H GLU 90 - HB2 LYS 86 far 0 44 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (4.29, 1.90, 28.79 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.3-2.5 3.0=100 HB THR 99 - HB3 ARG 89 poor 13 63 20 - 2.6-5.8 HA SER 100 - HB3 ARG 89 far 0 98 0 - 6.0-7.4 HA ARG 89 - HB2 LYS 86 far 0 47 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (1.93, 1.90, 28.79 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.5-8.8 HB2 LYS 86 - HB3 ARG 89 far 0 89 0 - 6.0-8.9 HG13 ILE 83 - HB2 LYS 86 far 0 34 0 - 8.2-9.3 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (1.90, 1.90, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 89 + HB3 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 38 38 - 100 Peak 2870 from cnoeabs.peaks (1.67, 1.90, 28.79 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HG2 ARG 89 - HB2 LYS 86 far 2 47 5 - 4.3-8.6 HD2 LYS 93 - HB3 ARG 89 far 0 96 0 - 4.8-8.4 HD3 LYS 93 - HB3 ARG 89 far 0 92 0 - 5.4-7.8 HG LEU 97 - HB3 ARG 89 far 0 87 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (1.72, 1.90, 28.79 ppm; 3.10 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HD2 LYS 86 - HB2 LYS 86 poor 7 28 25 - 3.5-3.8 HB2 LYS 85 - HB2 LYS 86 far 0 27 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.3-8.8 HB ILE 83 - HB2 LYS 86 far 0 23 0 - 8.1-9.0 HB3 ARG 109 - HB2 LYS 86 far 0 47 0 - 8.1-11.1 HB3 ARG 144 - HB2 LYS 86 far 0 46 0 - 8.7-18.1 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 9.0-11.8 HB2 LYS 85 - HB3 ARG 89 far 0 71 0 - 9.1-10.5 HB3 GLU 81 - HB2 LYS 86 far 0 47 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (3.25, 1.90, 28.79 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.1-3.7 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.0-3.5 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 40 0 - 5.3-8.7 HD2 ARG 89 - HB2 LYS 86 far 0 47 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (3.23, 1.90, 28.79 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.1-3.7 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.3-8.7 HD2 ARG 89 - HB2 LYS 86 far 0 40 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (7.75, 1.90, 28.79 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + HB3 ARG 89 OK 100 100 100 100 3.7-4.0 7033=96, 7032/1.8=81...(10) H SER 100 - HB3 ARG 89 far 0 63 0 - 6.5-7.7 H GLU 90 - HB2 LYS 86 far 0 47 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (4.29, 1.67, 27.30 ppm; 3.83 A increased from 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 89 + HG2 ARG 89 OK 100 100 100 100 3.5-3.8 3.8=100 HA ARG 140 + HG2 ARG 140 OK 65 65 100 100 3.5-4.0 3.8=100 HA SER 138 - HG3 ARG 141 poor 19 35 55 - 3.2-4.6 HB THR 99 - HG2 ARG 89 far 0 63 0 - 4.9-7.5 HA ARG 140 - HG3 ARG 141 far 0 55 0 - 5.6-7.8 HA SER 138 - HG2 ARG 140 far 0 41 0 - 5.7-6.4 HA SER 100 - HG2 ARG 89 far 0 98 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (1.93, 1.67, 27.30 ppm; 3.02 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 79 79 100 100 2.2-2.3 2.9=100 HB2 ARG 140 - HG3 ARG 141 far 0 68 0 - 3.8-8.5 HB ILE 136 - HG2 ARG 140 far 0 58 0 - 4.3-4.5 HB2 LYS 86 - HG2 ARG 89 far 0 89 0 - 4.3-8.6 HB ILE 136 - HG3 ARG 141 far 0 49 0 - 7.9-10.9 QE MET 68 - HG2 ARG 89 far 0 68 0 - 9.6-12.1 HG13 ILE 83 - HG2 ARG 140 far 0 62 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2877 from cnoeabs.peaks (1.90, 1.67, 27.30 ppm; 2.90 A): 4 out of 16 assignments used, quality = 1.00: * HB3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB3 ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.9-3.0 2.9=96, 4728/1.8=68...(35) HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.2-2.8 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.2-2.3 2.9=96, 3.0/4707=41...(37) HB2 ARG 140 - HG3 ARG 141 far 0 38 0 - 3.8-8.5 HB ILE 136 - HG2 ARG 140 far 0 73 0 - 4.3-4.5 HB2 LYS 86 - HG2 ARG 89 far 0 90 0 - 4.3-8.6 HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 4.5-8.1 HB3 ARG 140 - HG3 ARG 141 far 0 66 0 - 4.8-7.8 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 5.3-13.3 HB3 ARG 141 - HG2 ARG 140 far 0 73 0 - 5.4-6.7 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 5.8-15.8 HB ILE 136 - HG3 ARG 141 far 0 62 0 - 7.9-10.9 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 8.6-10.9 QE MET 68 - HG2 ARG 89 far 0 99 0 - 9.6-12.1 HG13 ILE 83 - HG2 ARG 140 far 0 70 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (1.67, 1.67, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HG2 ARG 89 OK 100 100 - 100 HG2 ARG 140 + HG2 ARG 140 OK 74 74 - 100 HG3 ARG 141 + HG3 ARG 141 OK 55 55 - 100 Peak 2879 from cnoeabs.peaks (1.72, 1.67, 27.30 ppm; 2.50 A): 2 out of 12 assignments used, quality = 1.00: * HG3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 + HG2 ARG 140 OK 69 69 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HG3 ARG 141 far 0 58 0 - 3.2-8.2 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 6.0-15.9 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 6.6-14.0 HB2 LYS 85 - HG2 ARG 89 far 0 71 0 - 7.1-9.5 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 7.5-11.3 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 8.0-9.7 HB ILE 83 - HG2 ARG 140 far 0 44 0 - 8.6-9.1 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 9.0-11.4 HB3 ARG 109 - HG2 ARG 89 far 0 100 0 - 9.5-12.9 HD2 LYS 86 - HG3 ARG 141 far 0 44 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2880 from cnoeabs.peaks (3.25, 1.67, 27.30 ppm; 3.12 A increased from 2.94 A): 3 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 93 93 100 100 2.3-3.0 3.0=100 HD2 ARG 140 + HG2 ARG 140 OK 50 50 100 100 2.3-3.0 2.9=100 HD2 ARG 140 - HG3 ARG 141 far 0 42 0 - 4.1-10.0 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (3.23, 1.67, 27.30 ppm; 3.00 A): 5 out of 8 assignments used, quality = 1.00: * HD3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 89 + HG2 ARG 89 OK 93 93 100 100 2.3-3.0 3.0=100 HD2 ARG 140 + HG2 ARG 140 OK 74 74 100 100 2.3-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD3 ARG 141 + HG3 ARG 141 OK 36 36 100 100 2.5-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 0 63 0 - 4.1-10.0 HD3 ARG 140 - HG3 ARG 141 far 0 54 0 - 4.6-9.5 HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (4.29, 1.72, 27.30 ppm; 3.61 A increased from 3.40 A): 2 out of 5 assignments used, quality = 0.98: * HA ARG 89 + HG3 ARG 89 OK 95 100 100 95 2.6-3.8 3.8=89, 3.5/7035=36...(4) HA ARG 140 + HG3 ARG 140 OK 54 54 100 100 2.4-3.6 3.8=85, 4707/1.8=72...(22) HB THR 99 - HG3 ARG 89 far 3 63 5 - 3.7-7.0 HA SER 138 - HG3 ARG 140 far 0 34 0 - 4.5-7.2 HA SER 100 - HG3 ARG 89 far 0 98 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (1.93, 1.72, 27.30 ppm; 3.10 A increased from 2.92 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.9-3.0 2.9=100 HB2 LYS 86 - HG3 ARG 89 far 0 89 0 - 5.3-8.8 HB ILE 136 - HG3 ARG 140 far 0 48 0 - 5.6-5.8 QE MET 68 - HG3 ARG 89 far 0 68 0 - 9.5-11.7 HG13 ILE 83 - HG3 ARG 140 far 0 51 0 - 9.7-11.5 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (1.90, 1.72, 27.30 ppm; 2.85 A): 3 out of 11 assignments used, quality = 1.00: * HB3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HB3 ARG 140 + HG3 ARG 140 OK 65 65 100 99 2.7-2.8 2.9=91, 4706/3.8=31...(30) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 100 2.9-3.0 2.9=91, 1.8/4728=59...(30) HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 3.8-7.1 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 4.1-15.0 HB3 LYS 93 - HG3 ARG 89 far 0 98 0 - 4.4-7.8 HB2 LYS 86 - HG3 ARG 89 far 0 90 0 - 5.3-8.8 HB ILE 136 - HG3 ARG 140 far 0 61 0 - 5.6-5.8 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 6.9-10.7 QE MET 68 - HG3 ARG 89 far 0 99 0 - 9.5-11.7 HG13 ILE 83 - HG3 ARG 140 far 0 58 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (1.67, 1.72, 27.30 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 1.8-1.8 1.8=100 HG3 ARG 141 - HG3 ARG 140 far 0 54 0 - 3.2-8.2 HD2 LYS 93 - HG3 ARG 89 far 0 96 0 - 4.3-8.7 HD3 LYS 93 - HG3 ARG 89 far 0 92 0 - 5.0-8.9 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 5.1-17.7 HG13 ILE 136 - HG3 ARG 140 far 0 61 0 - 6.3-7.7 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2887 from cnoeabs.peaks (1.72, 1.72, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 89 + HG3 ARG 89 OK 100 100 - 100 HG3 ARG 140 + HG3 ARG 140 OK 57 57 - 100 Peak 2888 from cnoeabs.peaks (3.25, 1.72, 27.30 ppm; 2.89 A): 3 out of 3 assignments used, quality = 0.99: * HD2 ARG 89 + HG3 ARG 89 OK 93 100 100 93 2.2-3.0 3.0=90, 2881/1.8=16...(4) HD3 ARG 89 + HG3 ARG 89 OK 87 93 100 93 2.2-3.0 3.0=90, 2881/1.8=17...(4) HD2 ARG 140 + HG3 ARG 140 OK 40 41 100 99 2.2-3.0 2.9=95, 3.4/4728=35...(16) Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (3.23, 1.72, 27.30 ppm; 2.92 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 89 + HG3 ARG 89 OK 95 100 100 95 2.2-3.0 3.0=93, 2881/1.8=18...(4) HD2 ARG 89 + HG3 ARG 89 OK 89 93 100 95 2.2-3.0 3.0=93, 2881/1.8=17...(4) HD2 ARG 140 + HG3 ARG 140 OK 62 62 100 99 2.2-3.0 2.9=98, 3.4/4728=36...(16) HD3 ARG 140 + HG3 ARG 140 OK 52 53 100 100 2.3-3.0 2.9=98, 3.4/4728=36...(16) HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 5.7-9.7 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (4.29, 3.25, 43.40 ppm; 4.92 A increased from 4.63 A): 2 out of 6 assignments used, quality = 0.99: * HA ARG 89 + HD2 ARG 89 OK 95 100 100 95 3.5-5.4 5.5=73, 2883/3.0=56...(5) HA ARG 89 + HD3 ARG 89 OK 77 81 100 95 3.6-5.0 5.5=73, 2883/3.0=56...(5) HA SER 100 - HD3 ARG 89 poor 19 76 25 - 4.6-8.9 HB THR 99 - HD3 ARG 89 poor 17 44 40 - 4.3-7.3 HB THR 99 - HD2 ARG 89 poor 15 63 35 70 3.7-6.1 2.1/10114=51, ~10114=21 HA SER 100 - HD2 ARG 89 far 5 98 5 - 4.5-9.8 Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (1.93, 3.25, 43.40 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.4-4.0 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 65 0 - 5.3-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 89 0 - 6.6-8.8 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 9.6-12.4 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (1.90, 3.25, 43.40 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.0-3.5 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 67 0 - 5.3-8.7 HB3 LYS 93 - HD2 ARG 89 far 0 98 0 - 6.0-7.5 HB2 LYS 86 - HD2 ARG 89 far 0 90 0 - 6.6-8.8 HB3 LYS 93 - HD3 ARG 89 far 0 76 0 - 6.9-8.5 HB ILE 101 - HD2 ARG 89 far 0 100 0 - 7.3-11.6 HB ILE 101 - HD3 ARG 89 far 0 81 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 2894 from cnoeabs.peaks (1.67, 3.25, 43.40 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 LYS 93 - HD2 ARG 89 far 0 96 0 - 5.2-9.3 HD3 LYS 93 - HD2 ARG 89 far 0 92 0 - 5.7-8.8 HD2 LYS 93 - HD3 ARG 89 far 0 73 0 - 6.4-10.7 HD3 LYS 93 - HD3 ARG 89 far 0 69 0 - 6.9-10.3 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 9.3-12.0 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (1.72, 3.25, 43.40 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HB2 LYS 85 - HD3 ARG 89 far 0 50 0 - 8.1-11.4 HB2 LYS 85 - HD2 ARG 89 far 0 71 0 - 8.4-11.7 HD2 LYS 86 - HD3 ARG 89 far 0 52 0 - 8.8-11.6 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (3.25, 3.25, 43.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HD2 ARG 89 OK 100 100 - 100 HD3 ARG 89 + HD3 ARG 89 OK 70 70 - 100 Peak 2897 from cnoeabs.peaks (3.23, 3.25, 43.40 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 89 + HD2 ARG 89 OK 93 93 - 100 HD3 ARG 89 + HD3 ARG 89 OK 81 81 - 100 Reference assignment not found: HD3 ARG 89 - HD2 ARG 89 Peak 2899 from cnoeabs.peaks (4.29, 3.23, 43.40 ppm; 4.70 A): 4 out of 10 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 93 100 100 93 3.6-5.0 5.5=63, 2883/3.0=53...(5) HA ARG 140 + HD2 ARG 140 OK 74 74 100 100 3.7-5.2 4707/2.9=76, 4706/3.4=73...(26) HA ARG 89 + HD2 ARG 89 OK 68 81 90 93 3.5-5.4 5.5=63, 2883/3.0=53...(5) HA ARG 140 + HD3 ARG 140 OK 46 52 90 100 3.6-5.3 4707/2.9=76, 4706/3.4=73...(26) HB THR 99 - HD3 ARG 89 poor 15 63 40 61 4.3-7.3 ~10114=36, 2.1/10114=26 HB THR 99 - HD2 ARG 89 poor 15 44 35 - 3.7-6.1 HA SER 100 - HD3 ARG 89 far 15 98 15 - 4.6-8.9 HA SER 100 - HD2 ARG 89 far 4 76 5 - 4.5-9.8 HA SER 138 - HD2 ARG 140 far 0 48 0 - 6.3-8.8 HA SER 138 - HD3 ARG 140 far 0 32 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (1.93, 3.23, 43.40 ppm; 3.74 A): 4 out of 10 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HB2 ARG 140 + HD2 ARG 140 OK 87 87 100 100 2.9-4.0 3.4=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.4-4.0 3.5=100 HB2 ARG 140 + HD3 ARG 140 OK 63 63 100 100 2.9-3.8 3.4=100 HB ILE 136 - HD3 ARG 140 far 0 45 0 - 4.8-6.8 HB ILE 136 - HD2 ARG 140 far 0 66 0 - 5.0-7.0 HB2 LYS 86 - HD3 ARG 89 far 0 89 0 - 5.3-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 65 0 - 6.6-8.8 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 9.6-12.4 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.90, 3.23, 43.40 ppm; 3.80 A): 6 out of 18 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 86 86 100 100 1.9-3.5 3.4=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.1-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 62 62 100 100 2.0-3.6 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.9-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 35 35 100 100 2.9-3.8 3.4=100 HB ILE 136 - HD3 ARG 140 far 0 58 0 - 4.8-6.8 HB ILE 136 - HD2 ARG 140 far 0 81 0 - 5.0-7.0 HB2 ARG 144 - HD2 ARG 140 far 0 50 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 81 0 - 5.3-8.8 HB2 LYS 86 - HD3 ARG 89 far 0 90 0 - 5.3-8.7 HB2 ARG 144 - HD3 ARG 140 far 0 34 0 - 5.4-17.2 HB3 LYS 93 - HD2 ARG 89 far 0 76 0 - 6.0-7.5 HB3 ARG 141 - HD3 ARG 140 far 0 58 0 - 6.2-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 67 0 - 6.6-8.8 HB3 LYS 93 - HD3 ARG 89 far 0 98 0 - 6.9-8.5 HB ILE 101 - HD2 ARG 89 far 0 81 0 - 7.3-11.6 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.67, 3.23, 43.40 ppm; 3.27 A): 4 out of 16 assignments used, quality = 1.00: * HG2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 140 + HD2 ARG 140 OK 83 83 100 100 2.3-3.0 2.9=100 HG2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 59 59 100 100 2.2-3.0 2.9=100 HG3 ARG 141 - HD2 ARG 140 far 0 74 0 - 4.1-10.0 HB2 ARG 145 - HD2 ARG 140 far 0 89 0 - 4.4-19.2 HG3 ARG 141 - HD3 ARG 140 far 0 52 0 - 4.6-9.5 HB2 ARG 145 - HD3 ARG 140 far 0 65 0 - 5.2-19.8 HD2 LYS 93 - HD2 ARG 89 far 0 73 0 - 5.2-9.3 HD3 LYS 93 - HD2 ARG 89 far 0 69 0 - 5.7-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 81 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 58 0 - 5.7-8.2 HD2 LYS 93 - HD3 ARG 89 far 0 96 0 - 6.4-10.7 HD3 LYS 93 - HD3 ARG 89 far 0 92 0 - 6.9-10.3 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 9.3-12.0 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2903 from cnoeabs.peaks (1.72, 3.23, 43.40 ppm; 3.28 A): 4 out of 14 assignments used, quality = 1.00: * HG3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG3 ARG 140 + HD2 ARG 140 OK 77 77 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 54 54 100 100 2.3-3.0 2.9=100 HB3 ARG 144 - HD2 ARG 140 far 0 88 0 - 5.9-16.6 HB3 ARG 144 - HD3 ARG 140 far 0 64 0 - 6.0-16.9 HB3 ARG 109 - HD3 ARG 140 far 0 65 0 - 7.8-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 71 0 - 8.1-11.4 HB2 LYS 85 - HD2 ARG 89 far 0 50 0 - 8.4-11.7 HB3 ARG 109 - HD2 ARG 140 far 0 89 0 - 8.6-12.4 HD2 LYS 86 - HD3 ARG 89 far 0 73 0 - 8.8-11.6 HB ILE 83 - HD2 ARG 140 far 0 50 0 - 9.8-11.9 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 9.9-12.1 HB ILE 83 - HD3 ARG 140 far 0 34 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (3.25, 3.23, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HD3 ARG 89 + HD3 ARG 89 OK 93 93 - 100 HD2 ARG 89 + HD2 ARG 89 OK 81 81 - 100 HD2 ARG 140 + HD2 ARG 140 OK 57 57 - 100 Reference assignment not found: HD2 ARG 89 - HD3 ARG 89 Peak 2905 from cnoeabs.peaks (3.23, 3.23, 43.40 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HD3 ARG 89 OK 100 100 - 100 HD2 ARG 140 + HD2 ARG 140 OK 83 83 - 100 HD2 ARG 89 + HD2 ARG 89 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 50 50 - 100 Peak 2907 from cnoeabs.peaks (7.75, 4.08, 58.53 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HA GLU 90 OK 100 100 100 100 2.8-2.8 2.9=100 H SER 100 - HA GLU 90 far 0 63 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (4.08, 4.08, 58.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 2909 from cnoeabs.peaks (2.03, 4.08, 58.53 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 78 78 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (2.00, 4.08, 58.53 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 GLU 90 + HA GLU 90 OK 78 78 100 100 2.7-3.0 3.0=100 QE MET 59 - HA GLU 90 far 0 90 0 - 8.7-9.8 HB3 GLU 75 - HA GLU 90 far 0 60 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (2.27, 4.08, 58.53 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + HA GLU 90 OK 99 100 100 99 2.7-3.6 3.8=85, 1.8/2939=44...(16) HG3 GLU 90 + HA GLU 90 OK 85 90 95 99 3.8-4.2 3.8=85, 1.8/2939=58...(17) HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (2.26, 4.08, 58.53 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.99: * HG3 GLU 90 + HA GLU 90 OK 94 100 95 99 3.8-4.2 3.8=74, 1.8/2939=55...(17) HG2 GLU 90 + HA GLU 90 OK 89 90 100 98 2.7-3.6 3.8=74, 1.8/2939=40...(16) Violated in 0 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (7.53, 4.08, 58.53 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + HA GLU 90 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 95 - HA GLU 90 far 0 99 0 - 6.9-7.1 H TRP 88 - HA GLU 90 far 0 99 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (7.62, 4.08, 58.53 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 93 + HA GLU 90 OK 100 100 100 100 3.5-3.7 7080=100, 7089/3033=77...(12) H LEU 97 - HA GLU 90 far 0 57 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (1.84, 4.08, 58.53 ppm; 3.76 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HA GLU 90 OK 100 100 100 100 3.4-3.6 3021=100, 1.8/3033=89...(4) HB3 LYS 76 - HA GLU 90 far 0 92 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (1.89, 4.08, 58.53 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 93 + HA GLU 90 OK 100 100 100 100 2.8-3.2 3033=100, 1.8/3021=64...(4) HB3 ARG 89 - HA GLU 90 far 0 98 0 - 4.6-5.6 QE MET 68 - HA GLU 90 far 0 90 0 - 7.2-7.8 HB2 LYS 86 - HA GLU 90 far 0 71 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (7.75, 2.03, 28.78 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.9 3.9=99, 7040/1.8=50...(22) Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (4.08, 2.03, 28.78 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HA THR 99 - HB2 GLU 90 far 0 68 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2919 from cnoeabs.peaks (2.03, 2.03, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 90 + HB2 GLU 90 OK 100 100 - 100 Peak 2920 from cnoeabs.peaks (2.00, 2.03, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLU 90 + HB2 GLU 90 OK 78 78 - 100 Reference assignment not found: HB3 GLU 90 - HB2 GLU 90 Peak 2921 from cnoeabs.peaks (2.27, 2.03, 28.78 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.3 3.0=100 HG3 GLU 75 - HB2 GLU 90 far 0 90 0 - 5.5-7.7 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (2.26, 2.03, 28.78 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.3 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (7.53, 2.03, 28.78 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HB2 GLU 90 OK 100 100 100 100 2.6-3.7 4.7=84, 7048/2917=69...(19) H TRP 88 - HB2 GLU 90 far 0 99 0 - 5.8-6.1 H LEU 95 - HB2 GLU 90 far 0 99 0 - 8.0-9.2 H LYS 86 - HB2 GLU 90 far 0 71 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2924 from cnoeabs.peaks (7.75, 2.00, 28.78 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + HB3 GLU 90 OK 100 100 100 100 3.5-3.6 3.9=92, 7039/1.8=49...(21) Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (4.08, 2.00, 28.78 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.3-2.4 3.0=100 HA THR 99 - HB3 GLU 90 far 0 68 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (2.03, 2.00, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLU 90 + HB3 GLU 90 OK 78 78 - 100 Reference assignment not found: HB2 GLU 90 - HB3 GLU 90 Peak 2927 from cnoeabs.peaks (2.00, 2.00, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 90 + HB3 GLU 90 OK 100 100 - 100 Peak 2928 from cnoeabs.peaks (2.27, 2.00, 28.78 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.6-2.9 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (2.26, 2.00, 28.78 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (7.53, 2.00, 28.78 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + HB3 GLU 90 OK 100 100 100 100 3.8-4.2 4.7=82, 7048/2924=70...(16) H TRP 88 - HB3 GLU 90 far 0 99 0 - 7.3-7.5 H LEU 95 - HB3 GLU 90 far 0 99 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2931 from cnoeabs.peaks (7.75, 2.27, 36.00 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 90 + HG2 GLU 90 OK 100 100 100 100 1.6-2.9 7041=53, 2924/3.0=51...(25) H GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.6-3.7 2924/3.0=51, 2917/3.0=49...(24) H GLU 90 - HG3 GLU 75 far 0 39 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 2932 from cnoeabs.peaks (4.08, 2.27, 36.00 ppm; 3.43 A): 2 out of 5 assignments used, quality = 0.99: * HA GLU 90 + HG2 GLU 90 OK 98 100 100 98 2.7-3.6 3.8=72, 2912/1.8=36...(16) HA GLU 90 + HG3 GLU 90 OK 68 73 95 98 3.8-4.2 3.8=72, 2911/1.8=36...(16) HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.2-8.3 HA THR 99 - HG2 GLU 90 far 0 68 0 - 7.9-9.1 HA THR 99 - HG3 GLU 90 far 0 43 0 - 9.2-10.3 Violated in 1 structures by 0.00 A. Peak 2933 from cnoeabs.peaks (2.03, 2.27, 36.00 ppm; 3.51 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.8-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-2.3 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.6-2.9 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 25 0 - 5.4-7.0 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.5-7.7 Violated in 0 structures by 0.00 A. Peak 2934 from cnoeabs.peaks (2.00, 2.27, 36.00 ppm; 3.12 A): 5 out of 10 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.6-2.9 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.6-2.9 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.2-2.3 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.4-7.0 HB2 GLU 90 - HG3 GLU 75 far 0 25 0 - 5.5-7.7 HB3 GLU 75 - HG3 GLU 90 far 0 37 0 - 7.9-9.6 HB3 GLU 75 - HG2 GLU 90 far 0 60 0 - 8.5-10.8 QE MET 59 - HG2 GLU 90 far 0 90 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (2.27, 2.27, 36.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HG2 GLU 90 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 76 76 - 100 HG3 GLU 90 + HG3 GLU 90 OK 60 60 - 100 HG3 GLU 75 + HG3 GLU 75 OK 31 31 - 100 Peak 2936 from cnoeabs.peaks (2.26, 2.27, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 90 + HG2 GLU 90 OK 90 90 - 100 HG3 GLU 90 + HG3 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 61 61 - 100 Reference assignment not found: HG3 GLU 90 - HG2 GLU 90 Peak 2937 from cnoeabs.peaks (7.53, 2.27, 36.00 ppm; 4.39 A): 2 out of 11 assignments used, quality = 1.00: * H ILE 91 + HG2 GLU 90 OK 100 100 100 100 2.1-4.2 2930/3.0=63, 2923/3.0=63...(19) H ILE 91 + HG3 GLU 90 OK 73 73 100 100 3.8-4.4 2930/3.0=63, 2923/3.0=63...(20) H TRP 88 - HG2 GLU 90 far 0 99 0 - 5.1-5.9 H TRP 88 - HG3 GLU 90 far 0 71 0 - 5.2-6.0 H ILE 91 - HG3 GLU 75 far 0 39 0 - 6.7-7.2 H LYS 86 - HG3 GLU 90 far 0 45 0 - 7.8-8.7 H LEU 95 - HG2 GLU 90 far 0 99 0 - 8.0-9.6 H LYS 86 - HG2 GLU 90 far 0 71 0 - 8.3-8.9 H LEU 95 - HG3 GLU 75 far 0 37 0 - 9.1-9.5 H LYS 86 - HG3 GLU 142 far 0 46 0 - 9.2-12.7 H LEU 95 - HG3 GLU 90 far 0 70 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2938 from cnoeabs.peaks (7.75, 2.26, 36.00 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.6-3.7 7042=53, 2924/3.0=51...(24) H GLU 90 + HG2 GLU 90 OK 73 73 100 100 1.6-2.9 2924/3.0=51, 2917/3.0=49...(24) Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (4.08, 2.26, 36.00 ppm; 3.46 A): 2 out of 4 assignments used, quality = 0.98: * HA GLU 90 + HG3 GLU 90 OK 93 100 95 98 3.8-4.2 3.8=74, 2911/1.8=36...(16) HA GLU 90 + HG2 GLU 90 OK 72 73 100 98 2.7-3.6 3.8=74, 2912/1.8=37...(16) HA THR 99 - HG2 GLU 90 far 0 43 0 - 7.9-9.1 HA THR 99 - HG3 GLU 90 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (2.03, 2.26, 36.00 ppm; 3.31 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.6-2.9 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.6-2.9 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (2.00, 2.26, 36.00 ppm; 3.04 A): 5 out of 8 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.2-2.3 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.8-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.6-2.9 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.2-3.0 3.0=100 HB3 GLU 75 - HG3 GLU 90 far 0 60 0 - 7.9-9.6 HB3 GLU 75 - HG2 GLU 90 far 0 37 0 - 8.5-10.8 QE MET 59 - HG2 GLU 90 far 0 60 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (2.27, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 90 + HG3 GLU 90 OK 90 90 - 100 HG2 GLU 90 + HG2 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Reference assignment not found: HG2 GLU 90 - HG3 GLU 90 Peak 2943 from cnoeabs.peaks (2.26, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HG3 GLU 90 OK 100 100 - 100 HG2 GLU 90 + HG2 GLU 90 OK 60 60 - 100 HG3 GLU 142 + HG3 GLU 142 OK 35 35 - 100 Peak 2944 from cnoeabs.peaks (7.53, 2.26, 36.00 ppm; 4.34 A): 2 out of 9 assignments used, quality = 1.00: * H ILE 91 + HG3 GLU 90 OK 100 100 100 100 3.8-4.4 2930/3.0=62, 2923/3.0=61...(20) H ILE 91 + HG2 GLU 90 OK 73 73 100 100 2.1-4.2 2930/3.0=62, 2923/3.0=61...(19) H TRP 88 - HG2 GLU 90 far 0 71 0 - 5.1-5.9 H TRP 88 - HG3 GLU 90 far 0 99 0 - 5.2-6.0 H LYS 86 - HG3 GLU 90 far 0 71 0 - 7.8-8.7 H LEU 95 - HG2 GLU 90 far 0 70 0 - 8.0-9.6 H LYS 86 - HG2 GLU 90 far 0 45 0 - 8.3-8.9 H LYS 86 - HG3 GLU 142 far 0 26 0 - 9.2-12.7 H LEU 95 - HG3 GLU 90 far 0 99 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (7.53, 3.70, 62.58 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + HA ILE 91 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 95 - HA ILE 91 far 0 99 0 - 4.9-5.1 H TRP 88 - HA ILE 91 far 0 99 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (3.70, 3.70, 62.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 91 + HA ILE 91 OK 100 100 - 100 Peak 2947 from cnoeabs.peaks (2.39, 3.70, 62.58 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 MET 59 - HA ILE 91 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (0.93, 3.70, 62.58 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + HA ILE 91 OK 100 100 100 100 2.2-2.3 3.2=100 HB2 LEU 108 - HA ILE 91 far 0 100 0 - 6.7-7.4 HB2 LEU 64 - HA ILE 91 far 0 99 0 - 9.5-10.7 QD2 LEU 29 - HA ILE 91 far 0 96 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (1.42, 3.70, 62.58 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HA ILE 91 OK 100 100 100 100 3.3-3.5 3.8=100 HG3 LYS 93 - HA ILE 91 far 0 97 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (1.05, 3.70, 62.58 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HA ILE 91 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2951 from cnoeabs.peaks (0.32, 3.70, 62.58 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HA ILE 91 OK 100 100 100 100 2.2-2.3 2987=100, 2989/2963=55...(28) Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (8.67, 3.70, 62.58 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA ILE 91 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2953 from cnoeabs.peaks (4.17, 2.39, 35.83 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * HA TRP 88 + HB ILE 91 OK 100 100 100 100 3.0-3.7 2828=97, 7046/7055=56...(19) HA PHE 38 - HG3 GLU 37 far 10 97 10 - 3.5-6.5 HA PHE 67 - HG3 GLU 37 far 0 68 0 - 8.4-11.7 HA LEU 64 - HB ILE 91 far 0 100 0 - 8.9-9.3 HB2 SER 44 - HG3 GLU 37 far 0 93 0 - 9.0-11.6 HG1 THR 74 - HB ILE 91 far 0 100 0 - 9.3-9.6 HA LYS 76 - HB ILE 91 far 0 87 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2954 from cnoeabs.peaks (7.53, 2.39, 35.83 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HB ILE 91 OK 100 100 100 100 2.8-2.9 7055=100, 7056/2.1=69...(28) H TRP 88 - HB ILE 91 far 0 99 0 - 5.6-6.3 H LEU 95 - HB ILE 91 far 0 99 0 - 5.9-6.1 H LYS 86 - HB ILE 91 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2955 from cnoeabs.peaks (3.70, 2.39, 35.83 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HB ILE 91 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 108 - HB ILE 91 far 0 83 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2956 from cnoeabs.peaks (2.39, 2.39, 35.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB ILE 91 + HB ILE 91 OK 100 100 - 100 HG3 GLU 37 + HG3 GLU 37 OK 96 96 - 100 Peak 2957 from cnoeabs.peaks (0.93, 2.39, 35.83 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HB ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 108 + HB ILE 91 OK 32 100 40 80 4.0-4.6 3511/9944=33...(13) HB2 LEU 64 - HB ILE 91 far 0 99 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (1.42, 2.39, 35.83 ppm; 4.28 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 LYS 36 + HG3 GLU 37 OK 65 88 75 99 2.4-6.3 1.8/9800=68...(14) HB2 ARG 35 - HG3 GLU 37 far 0 75 0 - 6.6-9.1 HG3 LYS 93 - HB ILE 91 far 0 97 0 - 9.2-9.3 HG LEU 116 - HB ILE 91 far 0 76 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (1.05, 2.39, 35.83 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 ARG 35 - HG3 GLU 37 far 0 73 0 - 6.2-10.4 HB2 LEU 116 - HB ILE 91 far 0 96 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2960 from cnoeabs.peaks (0.32, 2.39, 35.83 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 91 + HB ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 42 - HG3 GLU 37 far 0 86 0 - 8.4-10.7 HG2 LYS 123 - HG3 GLU 37 far 0 83 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (8.67, 2.39, 35.83 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HB ILE 91 OK 100 100 100 100 2.5-2.6 7069=100, 2969/2.1=71...(23) Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (7.53, 0.93, 18.02 ppm; 3.82 A increased from 3.39 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + QG2 ILE 91 OK 100 100 100 100 3.7-3.7 7056=100, 7055/2.1=81...(27) H LEU 95 - QG2 ILE 91 far 0 99 0 - 4.8-4.9 H TRP 88 - QG2 ILE 91 far 0 99 0 - 6.0-6.7 H LYS 86 - QG2 ILE 91 far 0 71 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2963 from cnoeabs.peaks (3.70, 0.93, 18.02 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.2-2.3 3.2=84, 2987/2989=51...(32) HA LEU 108 - QG2 ILE 91 far 0 83 0 - 5.5-6.2 HB THR 74 - QG2 ILE 91 far 0 93 0 - 7.6-8.0 HA THR 107 - QG2 ILE 91 far 0 97 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2964 from cnoeabs.peaks (2.39, 0.93, 18.02 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 MET 59 - QG2 ILE 91 far 0 100 0 - 7.6-9.4 HG3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2965 from cnoeabs.peaks (0.93, 0.93, 18.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 91 + QG2 ILE 91 OK 100 100 - 100 Peak 2966 from cnoeabs.peaks (1.42, 0.93, 18.02 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + QG2 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HG LEU 116 - QG2 ILE 91 far 0 76 0 - 6.6-7.4 HB3 LEU 66 - QG2 ILE 91 far 0 68 0 - 7.5-8.0 HG3 LYS 93 - QG2 ILE 91 far 0 97 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 2967 from cnoeabs.peaks (1.05, 0.93, 18.02 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.4-2.4 3.2=77, 2.1/2989=64...(22) HB2 LEU 116 - QG2 ILE 91 far 0 96 0 - 6.2-7.3 QD2 LEU 26 - QG2 ILE 91 far 0 65 0 - 7.8-8.3 QG2 THR 110 - QG2 ILE 91 far 0 89 0 - 9.1-10.1 QG2 VAL 53 - QG2 ILE 91 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2968 from cnoeabs.peaks (0.32, 0.93, 18.02 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 91 + QG2 ILE 91 OK 100 100 100 100 1.8-2.0 2989=100, 2.1/2967=56...(29) QD2 LEU 42 - QG2 ILE 91 far 0 92 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 2969 from cnoeabs.peaks (8.67, 0.93, 18.02 ppm; 3.88 A increased from 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + QG2 ILE 91 OK 100 100 100 100 3.8-3.9 7070=92, 7069/2.1=81...(21) Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (7.53, 1.42, 27.10 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.6-1.7 7057=100, 7058/1.8=82...(28) H TRP 88 + HG12 ILE 91 OK 30 99 30 100 3.9-4.5 3.0/10067=47...(23) H LEU 95 - HG12 ILE 91 far 0 99 0 - 7.6-7.7 H LYS 86 - HG12 ILE 91 far 0 71 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (3.70, 1.42, 27.10 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.3-3.5 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 83 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (2.39, 1.42, 27.10 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 MET 59 - HG12 ILE 91 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2973 from cnoeabs.peaks (0.93, 1.42, 27.10 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 108 - HG12 ILE 91 far 0 100 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 2974 from cnoeabs.peaks (1.42, 1.42, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 91 + HG12 ILE 91 OK 100 100 - 100 Peak 2975 from cnoeabs.peaks (1.05, 1.42, 27.10 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2976 from cnoeabs.peaks (0.32, 1.42, 27.10 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2978 from cnoeabs.peaks (7.53, 1.05, 27.10 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG13 ILE 91 OK 100 100 100 100 3.3-3.3 7058=100, 7057/1.8=84...(28) H TRP 88 - HG13 ILE 91 far 0 99 0 - 4.4-5.3 H LYS 86 - HG13 ILE 91 far 0 71 0 - 7.9-8.4 H LEU 95 - HG13 ILE 91 far 0 99 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 2979 from cnoeabs.peaks (3.70, 1.05, 27.10 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + HG13 ILE 91 OK 100 100 100 100 3.9-3.9 3.8=100 HA LEU 108 - HG13 ILE 91 far 0 83 0 - 6.9-7.7 HB THR 74 - HG13 ILE 91 far 0 93 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (2.39, 1.05, 27.10 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2981 from cnoeabs.peaks (0.93, 1.05, 27.10 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.4-2.4 3.2=100 HB2 LEU 108 - HG13 ILE 91 far 0 100 0 - 4.6-5.6 HB2 LEU 64 - HG13 ILE 91 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (1.42, 1.05, 27.10 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 - HG13 ILE 91 far 0 76 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (1.05, 1.05, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG13 ILE 91 OK 100 100 - 100 Peak 2984 from cnoeabs.peaks (0.32, 1.05, 27.10 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (7.53, 0.32, 10.52 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.3-2.7 7059=91, 7057/2.1=66...(32) H TRP 88 - QD1 ILE 91 far 0 99 0 - 4.6-5.0 H LEU 95 - QD1 ILE 91 far 0 99 0 - 6.5-6.7 H LYS 86 - QD1 ILE 91 far 0 71 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2987 from cnoeabs.peaks (3.70, 0.32, 10.52 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.2-2.3 2951=85, 2963/2989=50...(28) HB THR 74 - QD1 ILE 91 far 0 93 0 - 7.2-7.4 HA LEU 108 - QD1 ILE 91 far 0 83 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 2988 from cnoeabs.peaks (2.39, 0.32, 10.52 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 91 + QD1 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 MET 59 - QD1 ILE 91 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2989 from cnoeabs.peaks (0.93, 0.32, 10.52 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.8-2.0 2968=97, 2967/2.1=55...(29) HB2 LEU 108 - QD1 ILE 91 far 0 100 0 - 5.7-6.4 HB2 LEU 64 - QD1 ILE 91 far 0 99 0 - 9.4-10.4 QD2 LEU 29 - QD1 ILE 91 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2990 from cnoeabs.peaks (1.42, 0.32, 10.52 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 93 - QD1 ILE 91 far 0 97 0 - 7.9-8.2 HG LEU 116 - QD1 ILE 91 far 0 76 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (1.05, 0.32, 10.52 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 116 - QD1 ILE 91 far 0 96 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 2992 from cnoeabs.peaks (0.32, 0.32, 10.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + QD1 ILE 91 OK 100 100 - 100 Peak 2994 from cnoeabs.peaks (8.67, 3.65, 66.86 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA THR 92 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (3.65, 3.65, 66.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 92 + HA THR 92 OK 100 100 - 100 Peak 2996 from cnoeabs.peaks (4.24, 3.65, 66.86 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 92 + HA THR 92 OK 100 100 100 100 2.5-2.5 3.0=100 HA LYS 93 - HA THR 92 far 0 68 0 - 4.8-4.9 HA LEU 95 - HA THR 92 far 0 63 0 - 5.5-5.6 HB THR 99 - HA THR 92 far 0 78 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 2997 from cnoeabs.peaks (1.15, 3.65, 66.86 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * QG2 THR 92 + HA THR 92 OK 100 100 100 100 2.2-2.2 3.2=100 QD1 LEU 69 + HA THR 92 OK 68 96 100 71 3.5-3.7 9074/9067=25...(16) HB2 LEU 72 - HA THR 92 far 0 96 0 - 6.6-6.8 HG LEU 64 - HA THR 92 far 0 90 0 - 7.8-8.0 HG2 LYS 76 - HA THR 92 far 0 97 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2998 from cnoeabs.peaks (7.62, 3.65, 66.86 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 93 + HA THR 92 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 97 + HA THR 92 OK 57 57 100 100 3.5-4.0 4.8/9116=59...(17) HD22 ASN 96 - HA THR 92 far 0 83 0 - 7.6-8.3 H LEU 66 - HA THR 92 far 0 89 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (4.29, 4.24, 67.71 ppm; 4.88 A increased from 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HB THR 92 OK 100 100 100 100 4.4-4.8 8947/2.1=97, 8952/2.8=79...(10) HB THR 99 + HB THR 92 OK 57 63 100 91 4.1-5.3 ~10120=51, ~10163=50...(9) HA LEU 95 - HB THR 92 far 0 78 0 - 7.1-7.3 HA SER 100 - HB THR 92 far 0 98 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (8.67, 4.24, 67.71 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HB THR 92 OK 100 100 100 100 3.6-3.6 7075=100, 7076/2.1=86...(19) Violated in 0 structures by 0.00 A. Peak 3001 from cnoeabs.peaks (3.65, 4.24, 67.71 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + HB THR 92 OK 100 100 100 100 2.5-2.5 3.0=100 HA2 GLY 94 - HB THR 92 far 0 92 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 3002 from cnoeabs.peaks (4.24, 4.24, 67.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 92 + HB THR 92 OK 100 100 - 100 Peak 3003 from cnoeabs.peaks (1.15, 4.24, 67.71 ppm; 3.04 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 92 + HB THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 - HB THR 92 far 0 96 0 - 5.3-5.6 HB2 LEU 72 - HB THR 92 far 0 96 0 - 8.6-8.8 HG LEU 64 - HB THR 92 far 0 90 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (7.62, 4.24, 67.71 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 93 + HB THR 92 OK 100 100 100 100 3.5-3.6 7086/2.1=60, 7085=59...(20) H LEU 97 + HB THR 92 OK 54 57 100 95 3.2-3.6 4.0/9021=37, 4.8/9113=35...(14) HD22 ASN 96 - HB THR 92 far 0 83 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 3005 from cnoeabs.peaks (8.67, 1.15, 22.16 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * H THR 92 + QG2 THR 92 OK 100 100 100 100 2.3-2.5 7076=100, 2.9/3006=52...(23) H ILE 56 - QG2 THR 18 far 0 34 0 - 4.5-12.9 H VAL 53 - QG2 THR 18 far 0 35 0 - 9.1-18.6 Violated in 0 structures by 0.00 A. Peak 3006 from cnoeabs.peaks (3.65, 1.15, 22.16 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.99: * HA THR 92 + QG2 THR 92 OK 99 100 100 99 2.2-2.2 3.2=77, 2.9/7076=46...(20) HA2 GLY 94 - QG2 THR 92 far 0 92 0 - 7.5-7.6 HD3 PRO 12 - QG2 THR 18 far 0 39 0 - 8.4-13.5 HA ILE 83 - QG2 THR 92 far 0 93 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (4.24, 1.15, 22.16 ppm; 2.70 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 92 + QG2 THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 99 - QG2 THR 92 far 0 78 0 - 4.8-5.2 HA LYS 93 - QG2 THR 92 far 0 68 0 - 5.4-5.4 HA LEU 95 - QG2 THR 92 far 0 63 0 - 6.8-6.9 HA THR 102 - QG2 THR 92 far 0 60 0 - 8.3-8.9 HB THR 102 - QG2 THR 92 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (1.15, 1.15, 22.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 92 + QG2 THR 92 OK 100 100 - 100 QG2 THR 18 + QG2 THR 18 OK 33 33 - 100 Peak 3009 from cnoeabs.peaks (7.62, 1.15, 22.16 ppm; 4.18 A increased from 3.52 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 93 + QG2 THR 92 OK 100 100 100 100 3.9-4.0 7086=100, 3.2/7076=78...(22) H LEU 97 + QG2 THR 92 OK 57 57 100 99 4.3-4.6 4.0/10105=53...(15) HD22 ASN 96 - QG2 THR 92 far 0 83 0 - 7.4-8.4 H LEU 66 - QG2 THR 92 far 0 89 0 - 8.6-9.3 H VAL 82 - QG2 THR 92 far 0 97 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 3010 from cnoeabs.peaks (7.62, 4.22, 58.90 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HA LYS 93 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 97 - HA LYS 93 far 0 57 0 - 3.9-4.3 HD22 ASN 96 - HA LYS 93 far 0 83 0 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 3011 from cnoeabs.peaks (4.22, 4.22, 58.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 93 + HA LYS 93 OK 100 100 - 100 Peak 3012 from cnoeabs.peaks (1.84, 4.22, 58.90 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HA LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 MET 68 - HA LYS 93 far 0 85 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (1.89, 4.22, 58.90 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.6-2.7 3.0=100 QE MET 68 - HA LYS 93 far 0 90 0 - 6.4-6.8 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.6-8.4 HB ILE 101 - HA LYS 93 far 0 97 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (1.53, 4.22, 58.90 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-2.7 3046=100, 1.8/3057=69...(20) Violated in 0 structures by 0.00 A. Peak 3015 from cnoeabs.peaks (1.41, 4.22, 58.90 ppm; 3.64 A increased from 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 3.4-3.6 3057=100, 1.8/3046=83...(22) HG12 ILE 91 - HA LYS 93 far 0 97 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 3016 from cnoeabs.peaks (1.68, 4.22, 58.90 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.7-4.0 3069/3.0=76, 3.0/3046=75...(36) HD3 LYS 93 + HA LYS 93 OK 65 65 100 100 2.1-3.5 3.0/3046=75, 3.0/3057=70...(37) HG LEU 97 - HA LYS 93 far 0 99 0 - 4.9-5.5 HB3 LEU 95 - HA LYS 93 far 0 71 0 - 5.8-6.0 HG2 ARG 89 - HA LYS 93 far 0 96 0 - 6.8-9.9 HB2 LEU 95 - HA LYS 93 far 0 96 0 - 7.0-7.1 HB2 MET 68 - HA LYS 93 far 0 90 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 3017 from cnoeabs.peaks (1.65, 4.22, 58.90 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-3.5 3052/3046=82...(37) HD2 LYS 93 + HA LYS 93 OK 65 65 100 100 2.7-4.0 3.0/3046=79, 3.0/3057=74...(36) HG2 ARG 89 - HA LYS 93 far 0 92 0 - 6.8-9.9 HB2 LEU 95 - HA LYS 93 far 0 92 0 - 7.0-7.1 HB2 MET 68 - HA LYS 93 far 0 97 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 3018 from cnoeabs.peaks (2.95, 4.22, 58.90 ppm; 6.07 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 93 + HA LYS 93 OK 100 100 100 100 4.6-5.7 5.9=100 HE3 LYS 93 + HA LYS 93 OK 97 97 100 100 4.4-5.6 5.9=100 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (2.94, 4.22, 58.90 ppm; 6.02 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 93 + HA LYS 93 OK 100 100 100 100 4.4-5.6 5.9=100 HE2 LYS 93 + HA LYS 93 OK 97 97 100 100 4.6-5.7 5.9=100 Violated in 0 structures by 0.00 A. Peak 3020 from cnoeabs.peaks (7.81, 4.22, 58.90 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + HA LYS 93 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3021 from cnoeabs.peaks (4.08, 1.84, 32.09 ppm; 3.74 A increased from 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 90 + HB2 LYS 93 OK 100 100 100 100 3.4-3.6 2915=98, 3033/1.8=89...(4) HA THR 99 - HB2 LYS 93 far 0 68 0 - 7.1-8.2 HA GLU 90 - HB3 LYS 76 far 0 73 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 3022 from cnoeabs.peaks (7.62, 1.84, 32.09 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.8-3.0 7088=100, 7089/1.8=70...(39) H VAL 82 - HB3 LYS 76 far 0 68 0 - 3.6-4.2 H LEU 97 - HB2 LYS 93 far 0 57 0 - 6.5-6.8 HD22 ASN 96 - HB2 LYS 93 far 0 83 0 - 7.6-9.9 Violated in 1 structures by 0.00 A. Peak 3023 from cnoeabs.peaks (4.22, 1.84, 32.09 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 68 0 - 6.2-6.3 HA LYS 85 - HB3 LYS 76 far 0 72 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3024 from cnoeabs.peaks (1.84, 1.84, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HB2 LYS 93 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 62 62 - 100 Peak 3025 from cnoeabs.peaks (1.89, 1.84, 32.09 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 - HB2 LYS 93 far 0 90 0 - 5.6-6.1 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 6.4-8.3 HB3 LYS 85 - HB3 LYS 76 far 0 37 0 - 6.5-8.0 HG13 ILE 83 - HB3 LYS 76 far 0 48 0 - 7.5-7.9 QE MET 68 - HB3 LYS 76 far 0 60 0 - 8.6-9.3 HB3 LEU 69 - HB3 LYS 76 far 0 63 0 - 9.6-10.3 HB2 LYS 86 - HB3 LYS 76 far 0 45 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (1.53, 1.84, 32.09 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.8-3.0 2.9=100 HG3 LYS 76 + HB3 LYS 76 OK 73 73 100 100 2.3-2.5 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 73 73 100 100 3.5-3.9 3.5=100 HG3 LYS 85 - HB3 LYS 76 far 0 71 0 - 4.6-5.5 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.3-8.7 HG3 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.5-9.5 QB ALA 135 - HB3 LYS 76 far 0 73 0 - 8.6-9.1 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3027 from cnoeabs.peaks (1.41, 1.84, 32.09 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.3 2.9=100 HG12 ILE 91 - HB3 LYS 76 far 0 67 0 - 5.4-6.2 HG12 ILE 91 - HB2 LYS 93 far 0 97 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (1.68, 1.84, 32.09 ppm; 3.81 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.7-3.4 3.4=100 HD3 LYS 93 + HB2 LYS 93 OK 65 65 100 100 3.6-3.9 3.4=100 HB2 LYS 85 - HB3 LYS 76 far 0 50 0 - 5.4-6.8 HG2 ARG 89 - HB2 LYS 93 far 0 96 0 - 5.8-9.3 HG LEU 97 - HB2 LYS 93 far 0 99 0 - 7.0-7.5 HB2 MET 68 - HB2 LYS 93 far 0 90 0 - 7.3-7.8 HB3 LEU 95 - HB2 LYS 93 far 0 71 0 - 7.5-7.7 HB2 LEU 95 - HB2 LYS 93 far 0 96 0 - 8.3-8.4 HG2 ARG 89 - HB3 LYS 76 far 0 66 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 62 0 - 9.0-10.3 HB VAL 71 - HB3 LYS 76 far 0 66 0 - 9.1-9.9 HB VAL 71 - HB2 LYS 93 far 0 96 0 - 9.3-9.9 HD2 LYS 86 - HB3 LYS 76 far 0 48 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3029 from cnoeabs.peaks (1.65, 1.84, 32.09 ppm; 3.55 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.6-3.9 3.4=100 HD2 LYS 93 + HB2 LYS 93 OK 65 65 100 100 2.7-3.4 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 92 0 - 5.8-9.3 HB2 MET 68 - HB2 LYS 93 far 0 97 0 - 7.3-7.8 HB2 LEU 95 - HB2 LYS 93 far 0 92 0 - 8.3-8.4 HG2 ARG 89 - HB3 LYS 76 far 0 62 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 66 0 - 9.0-10.3 HB VAL 71 - HB3 LYS 76 far 0 62 0 - 9.1-9.9 HB VAL 71 - HB2 LYS 93 far 0 92 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (2.95, 1.84, 32.09 ppm; 5.80 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 4.0-5.0 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 4.0-5.2 5.1=100 HE3 LYS 85 + HB3 LYS 76 OK 29 72 55 74 3.8-8.3 ~2255=18, 11509/2.9=15...(11) HE2 LYS 85 - HB3 LYS 76 poor 15 73 20 - 5.3-7.7 HA VAL 71 - HB3 LYS 76 far 0 50 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (2.94, 1.84, 32.09 ppm; 5.75 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 4.0-5.2 5.1=100 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 100 4.0-5.0 5.1=100 HE3 LYS 85 + HB3 LYS 76 OK 30 73 55 74 3.8-8.3 ~2255=18, 8336/8891=15...(11) HE2 LYS 85 - HB3 LYS 76 poor 14 69 20 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 3032 from cnoeabs.peaks (7.81, 1.84, 32.09 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HB2 LYS 93 OK 100 100 100 100 2.5-2.7 7100=100, 3044/1.8=66...(27) H GLY 94 - HB3 LYS 76 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3033 from cnoeabs.peaks (4.08, 1.89, 32.09 ppm; 3.13 A): 1 out of 8 assignments used, quality = 0.94: * HA GLU 90 + HB3 LYS 93 OK 94 100 100 94 2.8-3.2 2916=74, 3021/1.8=52...(4) HA THR 99 - HB3 LYS 93 far 0 68 0 - 5.5-6.6 HA LYS 34 - HB2 LYS 36 far 0 64 0 - 5.6-6.5 HD3 PRO 33 - HB2 LYS 36 far 0 51 0 - 6.6-9.1 HA LYS 24 - HB2 LYS 36 far 0 51 0 - 6.9-9.2 HD2 PRO 33 - HB2 LYS 36 far 0 39 0 - 7.0-9.4 HA PRO 52 - HB3 LYS 48 far 0 48 0 - 7.2-7.7 HA LEU 26 - HB2 LYS 36 far 0 63 0 - 7.5-9.2 Violated in 2 structures by 0.00 A. Peak 3034 from cnoeabs.peaks (7.62, 1.89, 32.09 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.1-2.2 7089=100, 7088/1.8=69...(39) H LEU 97 - HB3 LYS 93 far 0 57 0 - 6.2-6.6 HD22 ASN 96 - HB3 LYS 93 far 0 83 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (4.22, 1.89, 32.09 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-2.7 3.0=100 HA PHE 45 + HB3 LYS 48 OK 29 68 50 86 3.1-4.5 1021=35, 10469/2.9=29...(10) HB THR 92 - HB3 LYS 93 far 0 68 0 - 5.2-5.3 HA PHE 43 - HB3 LYS 48 far 0 50 0 - 8.2-8.8 HA PHE 67 - HB2 LYS 36 far 0 40 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 48 + HB3 LYS 48 OK 39 39 100 100 1.8-1.8 1.8=100 HD3 LYS 36 - HB2 LYS 36 poor 14 45 30 - 2.1-4.2 HB3 GLU 28 - HB2 LYS 36 far 0 55 0 - 7.8-9.7 HB3 MET 68 - HB3 LYS 93 far 0 85 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.89, 1.89, 32.09 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 93 + HB3 LYS 93 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 56 56 - 100 HB2 LYS 36 + HB2 LYS 36 OK 50 50 - 100 Peak 3038 from cnoeabs.peaks (1.53, 1.89, 32.09 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.3-2.9 2.9=100 HG2 LYS 34 - HB2 LYS 36 far 0 33 0 - 6.5-8.6 HB2 LEU 29 - HB2 LYS 36 far 0 64 0 - 7.3-10.6 HG3 LYS 76 - HB3 LYS 93 far 0 100 0 - 8.5-9.6 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (1.41, 1.89, 32.09 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-2.9 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 64 64 100 100 2.3-3.0 3.0=100 HB2 ARG 35 - HB2 LYS 36 poor 12 60 20 - 3.9-6.8 HG2 ARG 49 - HB3 LYS 48 far 0 36 0 - 4.7-7.2 HG12 ILE 91 - HB3 LYS 93 far 0 97 0 - 6.9-7.1 HG2 LYS 24 - HB2 LYS 36 far 0 64 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (1.68, 1.89, 32.09 ppm; 4.08 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.1-3.6 3.4=100 HD3 LYS 48 + HB3 LYS 48 OK 67 67 100 100 1.9-3.5 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.5-3.7 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 61 61 100 100 2.0-3.5 3.6=100 HG2 ARG 89 - HB3 LYS 93 far 10 96 10 - 4.5-8.1 HG LEU 97 - HB3 LYS 93 far 0 99 0 - 6.5-7.1 HB3 LEU 95 - HB3 LYS 93 far 0 71 0 - 7.7-7.9 HB2 MET 68 - HB3 LYS 93 far 0 90 0 - 8.3-8.8 HB2 LEU 95 - HB3 LYS 93 far 0 96 0 - 8.7-8.9 HG LEU 26 - HB2 LYS 36 far 0 59 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 3041 from cnoeabs.peaks (1.65, 1.89, 32.09 ppm; 3.73 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=100 HD2 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.1-3.6 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 57 57 100 100 2.0-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 46 46 100 100 1.9-3.5 3.6=100 HG2 ARG 89 - HB3 LYS 93 far 0 92 0 - 4.5-8.1 HD2 LYS 24 - HB2 LYS 36 far 0 44 0 - 6.4-12.1 HB3 LEU 26 - HB2 LYS 36 far 0 54 0 - 6.5-8.3 HG3 LYS 34 - HB2 LYS 36 far 0 44 0 - 7.7-9.8 HB2 MET 68 - HB3 LYS 93 far 0 97 0 - 8.3-8.8 HB2 LEU 95 - HB3 LYS 93 far 0 92 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 3042 from cnoeabs.peaks (2.95, 1.89, 32.09 ppm; 6.06 A): 5 out of 7 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.0-4.7 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.1-5.5 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.3-4.7 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 48 48 100 100 3.4-6.6 ~10971=69, ~11476=62...(21) HB2 ASP 30 - HB2 LYS 36 far 0 33 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 65 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (2.94, 1.89, 32.09 ppm; 6.00 A): 6 out of 7 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.1-5.5 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.0-4.7 5.1=100 HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 2.8-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 30 32 95 100 3.4-6.6 ~10971=67, ~11476=61...(21) HD2 ARG 35 + HB2 LYS 36 OK 20 33 70 86 2.8-8.1 3.8/10728=55, ~659=22...(11) HB3 PHE 67 - HB2 LYS 36 far 0 58 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (7.81, 1.89, 32.09 ppm; 3.67 A increased from 3.46 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 94 + HB3 LYS 93 OK 100 100 100 100 3.4-3.7 7100/1.8=80...(27) H TYR 27 - HB2 LYS 36 far 0 62 0 - 5.6-7.7 H SER 44 - HB3 LYS 48 far 0 67 0 - 7.3-7.9 H LEU 26 - HB2 LYS 36 far 0 54 0 - 8.1-10.1 Violated in 1 structures by 0.00 A. Peak 3045 from cnoeabs.peaks (7.62, 1.53, 24.58 ppm; 4.33 A increased from 3.47 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 93 + HG2 LYS 93 OK 100 100 100 100 4.0-4.4 7090=100, 7089/2.9=88...(34) H VAL 82 - HG3 LYS 76 far 0 91 0 - 4.9-5.9 HD22 ASN 96 - HG2 LYS 93 far 0 83 0 - 5.5-8.4 H LEU 97 - HG2 LYS 93 far 0 57 0 - 5.8-6.6 H LYS 93 - HG3 LYS 76 far 0 95 0 - 8.0-8.9 Violated in 1 structures by 0.00 A. Peak 3046 from cnoeabs.peaks (4.22, 1.53, 24.58 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.1-2.7 3014=100, 3057/1.8=65...(20) HB THR 92 - HG2 LYS 93 far 0 68 0 - 6.1-6.6 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3047 from cnoeabs.peaks (1.84, 1.53, 24.58 ppm; 3.34 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 84 84 100 100 2.3-2.5 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 77 0 - 6.7-7.9 HG LEU 69 - HG3 LYS 76 far 0 81 0 - 8.5-9.0 HB2 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.5-9.5 HB3 LEU 126 - HG3 LYS 76 far 0 95 0 - 9.9-11.2 HB3 MET 68 - HG2 LYS 93 far 0 85 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3048 from cnoeabs.peaks (1.89, 1.53, 24.58 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 ARG 89 - HG2 LYS 93 far 0 98 0 - 5.9-9.2 HB3 LYS 85 - HG3 LYS 76 far 0 53 0 - 6.7-7.9 QE MET 68 - HG2 LYS 93 far 0 90 0 - 7.1-7.9 QE MET 68 - HG3 LYS 76 far 0 82 0 - 7.9-8.3 HG13 ILE 83 - HG3 LYS 76 far 0 68 0 - 8.0-8.8 HB3 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.5-9.6 HB3 ARG 89 - HG3 LYS 76 far 0 92 0 - 8.7-9.8 HB2 LYS 86 - HG3 LYS 76 far 0 63 0 - 8.8-9.7 HB3 LEU 69 - HG3 LYS 76 far 0 86 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3049 from cnoeabs.peaks (1.53, 1.53, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG2 LYS 93 OK 100 100 - 100 HG3 LYS 76 + HG3 LYS 76 OK 95 95 - 100 Peak 3050 from cnoeabs.peaks (1.41, 1.53, 24.58 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 91 - HG3 LYS 76 far 0 90 0 - 3.8-4.2 HG12 ILE 91 - HG2 LYS 93 far 0 97 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3051 from cnoeabs.peaks (1.68, 1.53, 24.58 ppm; 2.78 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=82, 1.8/3082=62...(34) HD3 LYS 93 + HG2 LYS 93 OK 64 65 100 98 2.3-2.5 3.0=82, ~3069=19...(31) HB2 LYS 85 - HG3 LYS 76 far 0 70 0 - 5.4-6.4 HG2 ARG 89 - HG3 LYS 76 far 0 88 0 - 6.5-8.8 HG2 ARG 89 - HG2 LYS 93 far 0 96 0 - 7.0-10.9 HG LEU 97 - HG2 LYS 93 far 0 99 0 - 7.0-7.6 HB3 LEU 95 - HG2 LYS 93 far 0 71 0 - 7.7-8.5 HB2 LEU 95 - HG2 LYS 93 far 0 96 0 - 8.8-9.7 HB2 MET 68 - HG2 LYS 93 far 0 90 0 - 8.8-9.7 HB VAL 71 - HG3 LYS 76 far 0 88 0 - 8.9-9.4 HD2 LYS 86 - HG3 LYS 76 far 0 68 0 - 9.7-10.4 HD2 LYS 93 - HG3 LYS 76 far 0 95 0 - 9.7-11.1 HB2 MET 68 - HG3 LYS 76 far 0 82 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (1.65, 1.53, 24.58 ppm; 2.85 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.5 3082=97, 3063/1.8=31...(33) HD2 LYS 93 + HG2 LYS 93 OK 65 65 100 100 3.0-3.0 3.0=88, 1.8/3082=65...(35) HG2 ARG 89 - HG3 LYS 76 far 0 84 0 - 6.5-8.8 HG2 ARG 89 - HG2 LYS 93 far 0 92 0 - 7.0-10.9 HB2 LEU 95 - HG2 LYS 93 far 0 92 0 - 8.8-9.7 HB2 MET 68 - HG2 LYS 93 far 0 97 0 - 8.8-9.7 HB VAL 71 - HG3 LYS 76 far 0 84 0 - 8.9-9.4 HD2 LYS 93 - HG3 LYS 76 far 0 58 0 - 9.7-11.1 HB2 MET 68 - HG3 LYS 76 far 0 90 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (2.95, 1.53, 24.58 ppm; 3.91 A increased from 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.5-4.0 3.8=100 HE3 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.8-3.9 3.8=100 HE3 LYS 85 - HG3 LYS 76 far 0 94 0 - 4.9-9.1 HE2 LYS 85 - HG3 LYS 76 far 0 95 0 - 5.8-8.9 HA VAL 71 - HG3 LYS 76 far 0 70 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (2.94, 1.53, 24.58 ppm; 3.91 A increased from 3.68 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.9 3.8=100 HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.5-4.0 3.8=100 HE3 LYS 85 - HG3 LYS 76 far 0 95 0 - 4.9-9.1 HE2 LYS 85 - HG3 LYS 76 far 0 92 0 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (7.81, 1.53, 24.58 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HG2 LYS 93 OK 100 100 100 100 4.4-5.1 7102=90, 7100/2.9=88...(23) H GLY 94 - HG3 LYS 76 far 0 95 0 - 8.0-8.8 Violated in 1 structures by 0.02 A. Peak 3056 from cnoeabs.peaks (7.62, 1.41, 24.58 ppm; 3.65 A): 0 out of 3 assignments used, quality = 0.00: ! H LYS 93 - HG3 LYS 93 far 0 100 0 - 4.6-4.7 HD22 ASN 96 - HG3 LYS 93 far 0 83 0 - 6.9-9.9 H LEU 97 - HG3 LYS 93 far 0 57 0 - 7.2-7.7 Violated in 20 structures by 0.92 A. Peak 3057 from cnoeabs.peaks (4.22, 1.41, 24.58 ppm; 3.49 A increased from 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 3.4-3.6 3015=95, 3046/1.8=79...(22) HB THR 92 - HG3 LYS 93 far 0 68 0 - 7.4-7.5 Violated in 2 structures by 0.01 A. Peak 3058 from cnoeabs.peaks (1.84, 1.41, 24.58 ppm; 3.13 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 GLU 28 + HG2 LYS 24 OK 20 81 30 83 2.9-6.3 3.0/8054=29, ~10862=18...(12) HD3 LYS 36 - HG2 LYS 24 far 0 68 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.89, 1.41, 24.58 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.6-2.9 2.9=100 HB2 LYS 24 + HG2 LYS 24 OK 87 87 100 100 2.2-2.9 3.0=100 QE MET 68 - HG3 LYS 93 far 0 90 0 - 6.8-7.4 HB3 ARG 89 - HG3 LYS 93 far 0 98 0 - 6.8-9.4 HB2 LYS 36 - HG2 LYS 24 far 0 74 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (1.53, 1.41, 24.58 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG2 LYS 24 far 0 90 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 3061 from cnoeabs.peaks (1.41, 1.41, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + HG3 LYS 93 OK 100 100 - 100 HG2 LYS 24 + HG2 LYS 24 OK 90 90 - 100 Peak 3062 from cnoeabs.peaks (1.68, 1.41, 24.58 ppm; 3.05 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HD3 LYS 93 + HG3 LYS 93 OK 65 65 100 100 3.0-3.0 3.0=100 HG2 ARG 89 - HG3 LYS 93 far 0 96 0 - 6.7-10.5 HG LEU 26 - HG2 LYS 24 far 0 85 0 - 8.2-10.0 HG LEU 97 - HG3 LYS 93 far 0 99 0 - 8.2-8.8 HB3 LEU 95 - HG3 LYS 93 far 0 71 0 - 8.7-9.1 HB2 MET 68 - HG3 LYS 93 far 0 90 0 - 8.9-9.5 HB2 LEU 95 - HG3 LYS 93 far 0 96 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3063 from cnoeabs.peaks (1.65, 1.41, 24.58 ppm; 2.73 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 93 + HG3 LYS 93 OK 99 100 100 99 3.0-3.0 3.0=78, 3052/1.8=64...(33) HD2 LYS 93 + HG3 LYS 93 OK 65 65 100 99 2.4-2.7 3.0=78, ~3052=34...(34) HD2 LYS 24 + HG2 LYS 24 OK 60 65 100 92 2.5-2.9 3.0=79, 11362/3.0=27...(6) HG2 ARG 89 - HG3 LYS 93 far 0 92 0 - 6.7-10.5 HB3 LEU 26 - HG2 LYS 24 far 0 79 0 - 7.7-9.6 HB2 MET 68 - HG3 LYS 93 far 0 97 0 - 8.9-9.5 HB2 LEU 95 - HG3 LYS 93 far 0 92 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (2.95, 1.41, 24.58 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.5 3.8=76, 1.8/3105=38...(39) HE3 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.1-3.6 3.8=76, ~3052=35...(39) HB3 TYR 27 - HG2 LYS 24 poor 18 72 35 73 3.5-5.9 8049/8054=26...(8) Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (2.94, 1.41, 24.58 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.6 3.8=77, ~3052=35...(39) HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.1-3.5 3.8=77, 1.8/3105=38...(39) HB3 TYR 27 - HG2 LYS 24 poor 17 49 35 - 3.5-5.9 HD2 ARG 35 - HG2 LYS 24 far 0 51 0 - 7.0-12.9 Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (7.81, 1.41, 24.58 ppm; 4.59 A increased from 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 94 + HG3 LYS 93 OK 100 100 100 100 4.5-4.8 7103=98, 7100/2.9=85...(25) H TYR 27 + HG2 LYS 24 OK 56 88 75 86 4.1-6.2 3.9/10901=41...(8) H LEU 26 - HG2 LYS 24 far 0 79 0 - 5.5-7.1 H TRP 17 - HG2 LYS 24 far 0 56 0 - 7.9-16.2 Violated in 0 structures by 0.00 A. Peak 3067 from cnoeabs.peaks (7.62, 1.68, 28.90 ppm; 4.40 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HD2 LYS 93 OK 100 100 100 100 4.1-4.7 7088/3069=84...(47) HD22 ASN 96 - HD2 LYS 93 far 0 83 0 - 5.5-10.8 H LEU 97 - HD2 LYS 93 far 0 57 0 - 6.0-8.1 Violated in 2 structures by 0.02 A. Peak 3068 from cnoeabs.peaks (4.22, 1.68, 28.90 ppm; 3.74 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.7-4.0 3017/1.8=72, 3016=70...(36) HA PHE 45 + HD3 LYS 48 OK 92 99 100 93 2.0-3.4 10830=43, 10469/3.0=38...(10) HA PHE 45 + HD2 LYS 48 OK 64 87 80 92 1.9-5.2 10469/3.0=38...(10) HB THR 92 - HD2 LYS 93 far 0 68 0 - 6.8-7.0 HA PHE 43 - HD2 LYS 48 far 0 66 0 - 7.4-9.4 HA PHE 43 - HD3 LYS 48 far 0 80 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3069 from cnoeabs.peaks (1.84, 1.68, 28.90 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.7-3.4 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 62 65 95 100 2.9-4.2 3.6=95, 2.9/1178=31...(42) HB2 LYS 48 + HD2 LYS 48 OK 53 53 100 100 3.3-4.1 3.6=95, 2.9/1178=31...(43) HB3 MET 68 - HD2 LYS 93 far 0 85 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3070 from cnoeabs.peaks (1.89, 1.68, 28.90 ppm; 3.90 A): 5 out of 7 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.1-3.6 3.4=100 HB3 LYS 48 + HD3 LYS 48 OK 87 87 100 100 1.9-3.5 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 75 75 100 100 2.9-4.2 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 73 73 100 100 2.0-3.5 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 62 62 100 100 3.3-4.1 3.6=100 HB3 ARG 89 - HD2 LYS 93 far 0 98 0 - 4.8-8.4 QE MET 68 - HD2 LYS 93 far 0 90 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (1.53, 1.68, 28.90 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 122 - HD3 LYS 48 far 0 84 0 - 9.1-12.4 HG3 LYS 76 - HD2 LYS 93 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (1.41, 1.68, 28.90 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 ARG 49 - HD3 LYS 48 far 0 60 0 - 5.2-7.2 HG2 ARG 49 - HD2 LYS 48 far 0 48 0 - 5.4-8.7 HG12 ILE 91 - HD2 LYS 93 far 0 97 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (1.68, 1.68, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 93 + HD2 LYS 93 OK 100 100 - 100 HD3 LYS 48 + HD3 LYS 48 OK 98 98 - 100 HD2 LYS 48 + HD2 LYS 48 OK 79 79 - 100 Peak 3074 from cnoeabs.peaks (1.65, 1.68, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 0.98: HD3 LYS 48 + HD3 LYS 48 OK 75 75 - 100 HD2 LYS 48 + HD2 LYS 48 OK 75 75 - 100 HD2 LYS 93 + HD2 LYS 93 OK 65 65 - 100 Reference assignment not found: HD3 LYS 93 - HD2 LYS 93 Peak 3075 from cnoeabs.peaks (2.95, 1.68, 28.90 ppm; 3.54 A): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.2-2.9 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.4-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 87 87 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 86 86 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (2.94, 1.68, 28.90 ppm; 3.53 A): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 94 94 100 100 2.2-2.9 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 84 84 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 80 80 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (7.62, 1.65, 28.90 ppm; 4.86 A increased from 4.32 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + HD3 LYS 93 OK 100 100 100 100 4.2-4.7 7089/3.4=90, 7088/3.4=89...(49) HD22 ASN 96 - HD3 LYS 93 far 4 83 5 - 4.7-9.6 H LEU 97 - HD3 LYS 93 far 3 57 5 - 5.4-7.3 H VAL 82 - HG13 ILE 136 far 0 90 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3079 from cnoeabs.peaks (4.22, 1.65, 28.90 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.1-3.5 3017=93, 3046/3052=68...(37) HA PHE 45 + HD2 LYS 48 OK 57 77 80 93 1.9-5.2 10469/3.0=37...(10) HB THR 92 - HD3 LYS 93 far 0 68 0 - 6.0-6.5 HA PHE 43 - HD2 LYS 48 far 0 57 0 - 7.4-9.4 HA ALA 134 - HG13 ILE 136 far 0 92 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 3080 from cnoeabs.peaks (1.84, 1.65, 28.90 ppm; 4.08 A increased from 3.44 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.6-3.9 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 45 45 100 100 3.3-4.1 3.6=100 HB VAL 80 - HG13 ILE 136 far 0 62 0 - 9.0-9.5 HB2 ARG 144 - HG13 ILE 136 far 0 52 0 - 9.6-20.8 HB3 MET 68 - HD3 LYS 93 far 0 85 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3081 from cnoeabs.peaks (1.89, 1.65, 28.90 ppm; 3.56 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=100 HB ILE 136 + HG13 ILE 136 OK 72 72 100 100 2.6-2.7 2.9=100 HB3 LYS 48 + HD2 LYS 48 OK 64 64 100 100 2.0-3.5 3.6=97, 2.9/1178=30...(45) HB2 LYS 48 + HD2 LYS 48 OK 53 53 100 100 3.3-4.1 3.6=97, 2.9/1178=30...(43) HB3 ARG 89 - HD3 LYS 93 far 0 98 0 - 5.4-7.8 HG13 ILE 83 - HG13 ILE 136 far 0 67 0 - 5.6-6.3 QE MET 68 - HD3 LYS 93 far 0 90 0 - 7.3-9.1 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 76 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 3082 from cnoeabs.peaks (1.53, 1.65, 28.90 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-2.5 3052=100, 3051/1.8=42...(39) QB ALA 135 - HG13 ILE 136 far 0 94 0 - 4.9-5.0 HB3 LEU 79 - HG13 ILE 136 far 0 67 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3083 from cnoeabs.peaks (1.41, 1.65, 28.90 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 49 - HD2 LYS 48 far 0 41 0 - 5.4-8.7 HD2 LYS 114 - HG13 ILE 136 far 0 92 0 - 8.8-11.6 HG12 ILE 91 - HD3 LYS 93 far 0 97 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3084 from cnoeabs.peaks (1.68, 1.65, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 0.96: HD2 LYS 48 + HD2 LYS 48 OK 70 70 - 100 HD3 LYS 93 + HD3 LYS 93 OK 65 65 - 100 HG13 ILE 136 + HG13 ILE 136 OK 65 65 - 100 Reference assignment not found: HD2 LYS 93 - HD3 LYS 93 Peak 3085 from cnoeabs.peaks (1.65, 1.65, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 94 94 - 100 HD2 LYS 48 + HD2 LYS 48 OK 65 65 - 100 Peak 3086 from cnoeabs.peaks (2.95, 1.65, 28.90 ppm; 3.16 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3087 from cnoeabs.peaks (2.94, 1.65, 28.90 ppm; 3.15 A): 4 out of 5 assignments used, quality = 1.00: * HE3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.5-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 74 74 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 71 71 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3090 from cnoeabs.peaks (4.22, 2.95, 41.80 ppm; 5.80 A): 6 out of 15 assignments used, quality = 1.00: * HA LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.6-5.7 3017/3.0=97, 3046/3.8=95...(31) HA PHE 45 + HE2 LYS 48 OK 100 100 100 100 2.3-5.0 10469/3.6=78...(9) HA PHE 45 + HE3 LYS 48 OK 99 100 100 100 3.6-5.7 10469/3.6=78...(9) HA LYS 85 + HE2 LYS 85 OK 99 99 100 99 4.2-5.8 5.8=99 HA LYS 85 + HE3 LYS 85 OK 96 97 100 99 2.9-6.0 5.8=99 HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.4-5.6 3017/3.0=97, 3046/3.8=95...(31) HA ILE 101 - HE2 LYS 61 far 4 76 5 - 6.4-11.1 HA ILE 101 - HE3 LYS 61 far 0 76 0 - 6.5-11.2 HB THR 102 - HE2 LYS 61 far 0 65 0 - 7.7-12.5 HB THR 92 - HE3 LYS 93 far 0 57 0 - 7.9-8.9 HA PHE 43 - HE2 LYS 48 far 0 83 0 - 8.3-10.5 HB THR 92 - HE2 LYS 93 far 0 68 0 - 8.6-9.0 HB THR 102 - HE3 LYS 61 far 0 65 0 - 8.8-13.2 HA PHE 43 - HE3 LYS 48 far 0 82 0 - 9.5-11.2 HA THR 102 - HE2 LYS 61 far 0 77 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3091 from cnoeabs.peaks (1.84, 2.95, 41.80 ppm; 4.87 A): 6 out of 14 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-5.0 3069/3.0=92, 5.1=85...(50) HB2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.0-5.2 3069/3.0=92, 5.1=85...(50) HB3 LYS 85 + HE2 LYS 85 OK 85 85 100 100 2.0-4.2 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 81 81 100 100 2.1-4.6 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 99 3.7-5.5 4.9=99 HB2 LYS 48 + HE3 LYS 48 OK 67 67 100 99 2.4-5.0 4.9=99 HB3 LYS 76 - HE3 LYS 85 far 13 88 15 - 3.8-8.3 HB2 MET 11 - HE2 LYS 61 far 6 43 15 - 2.7-8.6 HB2 MET 11 - HE3 LYS 61 far 6 43 15 - 3.7-8.4 HB3 LYS 76 - HE2 LYS 85 far 5 92 5 - 5.3-7.7 HB VAL 80 - HE2 LYS 85 far 0 71 0 - 7.1-10.5 HB VAL 80 - HE3 LYS 85 far 0 67 0 - 7.1-9.9 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3092 from cnoeabs.peaks (1.89, 2.95, 41.80 ppm; 5.33 A): 8 out of 20 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-4.7 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.1-5.5 5.1=100 HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 2.8-4.6 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.3-4.7 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 3.7-5.5 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.4-5.0 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 60 60 100 100 2.0-4.2 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 56 56 100 100 2.1-4.6 4.8=100 HB3 ARG 89 - HE3 LYS 93 far 0 88 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 98 0 - 6.5-9.6 HB2 LYS 86 - HE3 LYS 85 far 0 67 0 - 7.4-11.0 HB2 LYS 86 - HE2 LYS 85 far 0 71 0 - 7.5-10.3 HB2 MET 59 - HE3 LYS 61 far 0 41 0 - 7.7-11.6 QE MET 68 - HE3 LYS 93 far 0 78 0 - 7.8-10.0 QE MET 68 - HE2 LYS 93 far 0 90 0 - 7.8-9.8 HB2 MET 59 - HE2 LYS 61 far 0 41 0 - 8.0-11.8 HB ILE 101 - HE3 LYS 61 far 0 72 0 - 8.3-12.9 HG13 ILE 83 - HE2 LYS 85 far 0 76 0 - 8.3-11.0 HB ILE 101 - HE2 LYS 61 far 0 72 0 - 8.3-12.8 HG13 ILE 83 - HE3 LYS 85 far 0 72 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 3093 from cnoeabs.peaks (1.53, 2.95, 41.80 ppm; 4.72 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-4.0 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.8-4.2 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 96 96 100 100 2.6-4.0 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.8-3.9 3.8=100 HG3 LYS 76 - HE3 LYS 85 far 15 98 15 - 4.9-9.1 HD2 LYS 76 - HE3 LYS 85 far 15 98 15 - 5.0-9.5 HG3 LYS 76 - HE2 LYS 85 far 0 100 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 100 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 6.7-8.7 HB2 GLU 122 - HE2 LYS 48 far 0 87 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3094 from cnoeabs.peaks (1.41, 2.95, 41.80 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.1-3.5 3.8=98, ~3052=43...(39) HG3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.1-3.6 3.8=98, ~3052=43...(39) HG2 ARG 49 - HE3 LYS 48 far 0 62 0 - 7.1-10.0 HG2 ARG 49 - HE2 LYS 48 far 0 63 0 - 7.4-9.5 HG2 LYS 86 - HE3 LYS 85 far 0 69 0 - 7.7-11.3 HG12 ILE 91 - HE3 LYS 85 far 0 93 0 - 8.2-11.5 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 8.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 96 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 3095 from cnoeabs.peaks (1.68, 2.95, 41.80 ppm; 3.29 A): 9 out of 25 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 95 95 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.4-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 22 74 30 98 3.2-5.1 4.8=32, 3.0/2652=24...(49) HB2 LYS 85 - HE2 LYS 85 far 12 78 15 - 2.4-5.0 HB ILE 58 - HE2 LYS 61 far 0 51 0 - 4.9-10.1 HB ILE 58 - HE3 LYS 61 far 0 51 0 - 5.4-9.9 HG2 ARG 89 - HE2 LYS 93 far 0 96 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 84 0 - 6.3-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 76 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 72 0 - 7.3-9.8 HB3 LEU 95 - HE3 LYS 93 far 0 60 0 - 9.0-11.5 HG LEU 97 - HE3 LYS 93 far 0 90 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 96 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 99 0 - 9.5-10.6 HB2 PRO 57 - HE3 LYS 61 far 0 41 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 41 0 - 9.7-14.6 HB3 LEU 95 - HE2 LYS 93 far 0 71 0 - 9.8-11.5 HG2 ARG 89 - HE3 LYS 85 far 0 92 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 78 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3096 from cnoeabs.peaks (1.65, 2.95, 41.80 ppm; 3.07 A): 8 out of 15 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 91 91 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.2-2.9 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.5-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.4-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 92 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 80 0 - 6.3-11.3 HG2 ARG 89 - HE2 LYS 85 far 0 92 0 - 9.1-13.9 HB2 PRO 57 - HE3 LYS 61 far 0 77 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 77 0 - 9.7-14.6 HG2 ARG 89 - HE3 LYS 85 far 0 88 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 86 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3097 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 HE2 LYS 61 + HE2 LYS 61 OK 65 65 - 100 HE3 LYS 61 + HE3 LYS 61 OK 65 65 - 100 Peak 3098 from cnoeabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 98 98 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 96 96 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 HE2 LYS 61 + HE2 LYS 61 OK 76 76 - 100 HE3 LYS 61 + HE3 LYS 61 OK 76 76 - 100 Reference assignment not found: HE3 LYS 93 - HE2 LYS 93 Peak 3101 from cnoeabs.peaks (4.22, 2.94, 41.80 ppm; 5.05 A): 6 out of 15 assignments used, quality = 1.00: * HA LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.4-5.6 3017/3.0=88, 3046/3.8=84...(31) HA PHE 45 + HE3 LYS 48 OK 90 97 95 98 3.6-5.7 10469/3.6=63...(8) HA PHE 45 + HE2 LYS 48 OK 88 90 100 98 2.3-5.0 10469/3.6=63...(8) HA LYS 85 + HE2 LYS 85 OK 74 92 80 100 4.2-5.8 2573/3.5=89, 2574/3.5=79...(41) HA LYS 93 + HE2 LYS 93 OK 74 92 80 100 4.6-5.7 3017/3.0=88, 3046/3.8=84...(31) HA LYS 85 + HE3 LYS 85 OK 54 98 55 100 2.9-6.0 2573/3.5=89, 2574/3.5=79...(39) HA ILE 101 - HE2 LYS 61 far 0 98 0 - 6.4-11.1 HA ILE 101 - HE3 LYS 61 far 0 98 0 - 6.5-11.2 HB THR 102 - HE2 LYS 61 far 0 89 0 - 7.7-12.5 HB THR 92 - HE3 LYS 93 far 0 68 0 - 7.9-8.9 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.3-10.5 HB THR 92 - HE2 LYS 93 far 0 57 0 - 8.6-9.0 HB THR 102 - HE3 LYS 61 far 0 89 0 - 8.8-13.2 HA PHE 43 - HE3 LYS 48 far 0 77 0 - 9.5-11.2 HA THR 102 - HE2 LYS 61 far 0 99 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3102 from cnoeabs.peaks (1.84, 2.94, 41.80 ppm; 4.50 A): 6 out of 14 assignments used, quality = 1.00: HB2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-5.0 3069/3.0=86, 5.1=67...(50) HB3 LYS 85 + HE3 LYS 85 OK 83 83 100 100 2.1-4.6 4.8=81, 3.0/2652=38...(43) HB3 LYS 85 + HE2 LYS 85 OK 75 75 100 100 2.0-4.2 4.8=81, 3.0/2652=38...(45) HB2 LYS 48 + HE3 LYS 48 OK 63 63 100 100 2.4-5.0 4.9=78, 3.0/1145=26...(37) * HB2 LYS 93 + HE3 LYS 93 OK 55 100 55 100 4.0-5.2 3069/3.0=86, 5.1=67...(50) HB2 LYS 48 + HE2 LYS 48 OK 47 55 85 100 3.7-5.5 4.9=78, 2264/3.6=24...(37) HB3 LYS 76 - HE3 LYS 85 far 14 90 15 - 3.8-8.3 HB2 MET 11 - HE2 LYS 61 far 9 63 15 - 2.7-8.6 HB2 MET 11 - HE3 LYS 61 far 9 63 15 - 3.7-8.4 HB3 LYS 76 - HE2 LYS 85 far 0 82 0 - 5.3-7.7 HB VAL 80 - HE2 LYS 85 far 0 62 0 - 7.1-10.5 HB VAL 80 - HE3 LYS 85 far 0 69 0 - 7.1-9.9 HB3 LEU 126 - HE3 LYS 85 far 0 99 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 94 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3103 from cnoeabs.peaks (1.89, 2.94, 41.80 ppm; 4.55 A): 8 out of 20 assignments used, quality = 1.00: * HB3 LYS 93 + HE3 LYS 93 OK 95 100 95 100 4.1-5.5 3070/3.0=85, 5.1=70...(50) HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-4.7 3070/3.0=85, 5.1=70...(50) HB3 LYS 48 + HE3 LYS 48 OK 85 85 100 100 2.3-4.7 4.9=81, 3.0/1145=27...(39) HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 2.8-4.6 4.9=81, ~1143=23...(39) HB2 LYS 48 + HE3 LYS 48 OK 72 72 100 100 2.4-5.0 4.9=81, 3.0/1145=27...(38) HB3 LYS 85 + HE3 LYS 85 OK 58 58 100 100 2.1-4.6 4.8=84, 3.0/2652=38...(43) HB2 LYS 48 + HE2 LYS 48 OK 54 64 85 100 3.7-5.5 4.9=81, ~1143=23...(38) HB3 LYS 85 + HE2 LYS 85 OK 52 52 100 100 2.0-4.2 4.8=84, 3.0/2652=39...(45) HB3 ARG 89 - HE3 LYS 93 far 0 98 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 88 0 - 6.5-9.6 HB2 LYS 86 - HE3 LYS 85 far 0 69 0 - 7.4-11.0 HB2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.5-10.3 HB2 MET 59 - HE3 LYS 61 far 0 60 0 - 7.7-11.6 QE MET 68 - HE3 LYS 93 far 0 90 0 - 7.8-10.0 QE MET 68 - HE2 LYS 93 far 0 78 0 - 7.8-9.8 HB2 MET 59 - HE2 LYS 61 far 0 60 0 - 8.0-11.8 HB ILE 101 - HE3 LYS 61 far 0 95 0 - 8.3-12.9 HG13 ILE 83 - HE2 LYS 85 far 0 66 0 - 8.3-11.0 HB ILE 101 - HE2 LYS 61 far 0 95 0 - 8.3-12.8 HG13 ILE 83 - HE3 LYS 85 far 0 74 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 3104 from cnoeabs.peaks (1.53, 2.94, 41.80 ppm; 3.90 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.8-3.9 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.6-4.0 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-4.0 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 92 92 100 100 2.8-4.2 3.5=100 HG3 LYS 76 - HE3 LYS 85 far 0 99 0 - 4.9-9.1 HD2 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.0-9.5 HG3 LYS 76 - HE2 LYS 85 far 0 94 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 93 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 93 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 6.7-8.7 HB2 GLU 122 - HE2 LYS 48 far 0 72 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (1.41, 2.94, 41.80 ppm; 3.43 A increased from 3.23 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.1-3.6 3.8=74, 3065/1.8=36...(39) HG3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.1-3.5 3.8=74, 3065/1.8=37...(39) HG2 ARG 49 - HE3 LYS 48 far 0 58 0 - 7.1-10.0 HG2 ARG 49 - HE2 LYS 48 far 0 50 0 - 7.4-9.5 HG2 LYS 86 - HE3 LYS 85 far 0 71 0 - 7.7-11.3 HG12 ILE 91 - HE3 LYS 85 far 0 95 0 - 8.2-11.5 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 8.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 88 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 3106 from cnoeabs.peaks (1.68, 2.94, 41.80 ppm; 3.29 A): 9 out of 25 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 96 96 100 100 2.5-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 90 90 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 88 88 100 100 2.2-2.9 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 82 82 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 55 55 100 100 2.5-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 23 76 30 98 3.2-5.1 4.8=32, 3.0/2652=23...(49) HB2 LYS 85 - HE2 LYS 85 far 10 69 15 - 2.4-5.0 HB ILE 58 - HE2 LYS 61 far 0 73 0 - 4.9-10.1 HB ILE 58 - HE3 LYS 61 far 0 73 0 - 5.4-9.9 HG2 ARG 89 - HE2 LYS 93 far 0 84 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 96 0 - 6.3-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 66 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 74 0 - 7.3-9.8 HB3 LEU 95 - HE3 LYS 93 far 0 71 0 - 9.0-11.5 HG LEU 97 - HE3 LYS 93 far 0 99 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 87 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 90 0 - 9.5-10.6 HB2 PRO 57 - HE3 LYS 61 far 0 60 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 60 0 - 9.7-14.6 HB3 LEU 95 - HE2 LYS 93 far 0 60 0 - 9.8-11.5 HG2 ARG 89 - HE3 LYS 85 far 0 94 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 90 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3107 from cnoeabs.peaks (1.65, 2.94, 41.80 ppm; 2.92 A): 8 out of 15 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=95, 3052/3.8=35...(38) HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-3.0 3.0=95, 3052/3.8=35...(35) HD2 LYS 48 + HE3 LYS 48 OK 84 86 100 97 2.3-3.0 3.0=95, 1178/3.6=17...(9) HD2 LYS 48 + HE2 LYS 48 OK 75 78 100 97 2.2-3.0 3.0=95, 1178/3.6=17...(9) HD3 LYS 48 + HE3 LYS 48 OK 70 72 100 97 2.5-3.0 3.0=95, 1178/3.6=17...(9) HD2 LYS 93 + HE3 LYS 93 OK 65 65 100 99 2.4-3.0 3.0=95, 3.0/3105=20...(36) HD3 LYS 48 + HE2 LYS 48 OK 62 64 100 97 2.2-2.9 3.0=95, 1178/3.6=17...(9) HD2 LYS 93 + HE2 LYS 93 OK 54 55 100 99 2.2-3.0 3.0=95, 3.0/3065=19...(34) HG2 ARG 89 - HE2 LYS 93 far 0 80 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 6.3-11.3 HG2 ARG 89 - HE2 LYS 85 far 0 82 0 - 9.1-13.9 HB2 PRO 57 - HE3 LYS 61 far 0 99 0 - 9.6-14.3 HB2 PRO 57 - HE2 LYS 61 far 0 99 0 - 9.7-14.6 HG2 ARG 89 - HE3 LYS 85 far 0 90 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3108 from cnoeabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE3 LYS 48 + HE3 LYS 48 OK 97 97 - 100 HE2 LYS 85 + HE2 LYS 85 OK 94 94 - 100 HE2 LYS 93 + HE2 LYS 93 OK 92 92 - 100 HE2 LYS 48 + HE2 LYS 48 OK 89 89 - 100 HE2 LYS 61 + HE2 LYS 61 OK 89 89 - 100 HE3 LYS 61 + HE3 LYS 61 OK 89 89 - 100 Reference assignment not found: HE2 LYS 93 - HE3 LYS 93 Peak 3109 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 93 + HE3 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE3 LYS 61 + HE3 LYS 61 OK 98 98 - 100 HE2 LYS 61 + HE2 LYS 61 OK 98 98 - 100 HE3 LYS 48 + HE3 LYS 48 OK 95 95 - 100 HE2 LYS 85 + HE2 LYS 85 OK 90 90 - 100 HE2 LYS 93 + HE2 LYS 93 OK 87 87 - 100 HE2 LYS 48 + HE2 LYS 48 OK 83 83 - 100 Peak 3111 from cnoeabs.peaks (7.81, 3.64, 46.49 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + HA2 GLY 94 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3112 from cnoeabs.peaks (3.64, 3.64, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 3113 from cnoeabs.peaks (3.96, 3.64, 46.49 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 29 - HA2 GLY 94 far 0 92 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3114 from cnoeabs.peaks (7.54, 3.64, 46.49 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HA2 GLY 94 OK 100 100 100 100 3.5-3.5 3.5=100 H ILE 91 - HA2 GLY 94 far 0 99 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 3115 from cnoeabs.peaks (7.81, 3.96, 46.49 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + HA3 GLY 94 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 3116 from cnoeabs.peaks (3.64, 3.96, 46.49 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 92 - HA3 GLY 94 far 0 92 0 - 5.6-5.7 Violated in 0 structures by 0.00 A. Peak 3117 from cnoeabs.peaks (3.96, 3.96, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 3118 from cnoeabs.peaks (7.54, 3.96, 46.49 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HA3 GLY 94 OK 100 100 100 100 3.0-3.0 3.5=100 H ILE 91 - HA3 GLY 94 far 0 99 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 3119 from cnoeabs.peaks (7.54, 4.27, 54.31 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 H LYS 86 - HA ALA 135 far 0 70 0 - 7.0-7.8 H ILE 91 - HA LEU 95 far 0 99 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 3120 from cnoeabs.peaks (4.27, 4.27, 54.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 95 + HA LEU 95 OK 100 100 - 100 HA ALA 135 + HA ALA 135 OK 80 80 - 100 Peak 3121 from cnoeabs.peaks (1.67, 4.27, 54.31 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 MET 68 + HA LEU 95 OK 94 100 100 94 3.2-3.6 8430/3124=46...(13) HG LEU 97 - HA LEU 95 far 0 87 0 - 5.0-5.4 HD2 LYS 93 - HA LEU 95 far 0 96 0 - 6.9-10.1 HG13 ILE 136 - HA ALA 135 far 0 78 0 - 7.1-7.1 HB VAL 71 - HA LEU 95 far 0 100 0 - 7.2-7.6 HD3 LYS 93 - HA LEU 95 far 0 92 0 - 7.4-9.8 HG2 ARG 140 - HA ALA 135 far 0 79 0 - 7.5-7.9 HG3 ARG 141 - HA ALA 135 far 0 70 0 - 8.2-10.1 HG LEU 26 - HA LEU 95 far 0 76 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3122 from cnoeabs.peaks (1.70, 4.27, 54.31 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HG LEU 97 - HA LEU 95 far 0 85 0 - 5.0-5.4 HD2 LYS 86 - HA ALA 135 far 0 85 0 - 6.4-8.0 HD2 LYS 93 - HA LEU 95 far 0 71 0 - 6.9-10.1 HG3 ARG 141 - HA ALA 135 far 0 65 0 - 8.2-10.1 HG LEU 66 - HA LEU 95 far 0 81 0 - 9.3-10.8 HB3 ARG 109 - HA ALA 135 far 0 67 0 - 9.3-10.3 HB3 GLU 81 - HA ALA 135 far 0 56 0 - 9.4-9.7 HB2 LYS 85 - HA ALA 135 far 0 85 0 - 9.7-10.3 HG LEU 26 - HA LEU 95 far 0 93 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3123 from cnoeabs.peaks (1.76, 4.27, 54.31 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 3.6-3.6 2.1/3124=85, 4.3=66...(18) HB ILE 83 + HA ALA 135 OK 21 84 25 100 4.2-4.4 9643/2.1=73...(24) HG LEU 72 - HA LEU 95 far 0 68 0 - 6.8-7.2 HG3 ARG 140 - HA ALA 135 far 0 67 0 - 7.7-9.1 HB3 MET 59 - HA LEU 95 far 0 85 0 - 8.3-10.2 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 8.8-10.8 HB2 GLU 81 - HA ALA 135 far 0 65 0 - 9.2-9.5 HG LEU 39 - HA LEU 95 far 0 93 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3124 from cnoeabs.peaks (0.78, 4.27, 54.31 ppm; 2.96 A): 1 out of 7 assignments used, quality = 0.99: * QD2 LEU 95 + HA LEU 95 OK 99 100 100 99 2.6-2.8 3152=66, 2.1/3123=44...(20) QG1 VAL 80 - HA ALA 135 far 0 67 0 - 3.7-4.0 QD1 ILE 136 - HA ALA 135 far 0 63 0 - 4.5-4.7 QD2 LEU 72 - HA LEU 95 far 0 90 0 - 4.9-5.2 QD1 LEU 72 - HA LEU 95 far 0 83 0 - 7.3-7.6 QD1 LEU 79 - HA ALA 135 far 0 85 0 - 7.8-8.3 QG2 VAL 73 - HA LEU 95 far 0 78 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3125 from cnoeabs.peaks (0.82, 4.27, 54.31 ppm; 3.15 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 80 - HA ALA 135 far 10 65 15 - 3.7-4.0 ! QD1 LEU 95 - HA LEU 95 far 0 100 0 - 4.0-4.1 Violated in 20 structures by 0.35 A. Peak 3126 from cnoeabs.peaks (8.08, 4.27, 54.31 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + HA LEU 95 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3127 from cnoeabs.peaks (7.54, 1.67, 42.25 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HB2 LEU 95 OK 100 100 100 100 3.5-3.6 3.9=100 H ILE 91 - HB2 LEU 95 far 0 99 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 3128 from cnoeabs.peaks (4.27, 1.67, 42.25 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB THR 92 - HB2 LEU 95 far 0 63 0 - 6.3-6.5 HB THR 99 - HB2 LEU 95 far 0 99 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3129 from cnoeabs.peaks (1.67, 1.67, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 95 + HB2 LEU 95 OK 100 100 - 100 Peak 3130 from cnoeabs.peaks (1.70, 1.67, 42.25 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 - HB2 LEU 95 far 13 85 15 - 3.8-4.2 HG LEU 66 - HB2 LEU 95 far 0 81 0 - 7.5-9.2 HD2 LYS 93 - HB2 LEU 95 far 0 71 0 - 8.2-10.9 HG LEU 26 - HB2 LEU 95 far 0 93 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 3131 from cnoeabs.peaks (1.76, 1.67, 42.25 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 MET 59 - HB2 LEU 95 far 0 85 0 - 6.5-8.5 HG LEU 72 - HB2 LEU 95 far 0 68 0 - 7.4-7.8 HB3 ARG 35 - HB2 LEU 95 far 0 98 0 - 9.2-11.5 HG2 PRO 57 - HB2 LEU 95 far 0 71 0 - 9.5-10.3 HG LEU 39 - HB2 LEU 95 far 0 93 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3132 from cnoeabs.peaks (0.78, 1.67, 42.25 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.3-2.4 3.1=100 QD2 LEU 72 - HB2 LEU 95 far 0 90 0 - 5.6-6.0 QG2 VAL 73 - HB2 LEU 95 far 0 78 0 - 7.5-8.0 QD1 LEU 72 - HB2 LEU 95 far 0 83 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 3133 from cnoeabs.peaks (0.82, 1.67, 42.25 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.5-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 3135 from cnoeabs.peaks (7.54, 1.70, 42.25 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HB3 LEU 95 OK 100 100 100 100 3.1-3.2 3.9=100 H ILE 91 - HB3 LEU 95 far 0 99 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (4.27, 1.70, 42.25 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 92 - HB3 LEU 95 far 3 63 5 - 4.8-5.2 HB THR 99 - HB3 LEU 95 far 0 99 0 - 8.2-10.0 HA ARG 89 - HB3 LEU 95 far 0 78 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (1.67, 1.70, 42.25 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB3 LEU 95 OK 83 87 100 96 2.3-2.8 3161/3.1=24, 2.1/3220=24...(28) HB2 MET 68 - HB3 LEU 95 far 0 100 0 - 4.9-5.3 HD3 LYS 93 - HB3 LEU 95 far 0 92 0 - 7.2-9.4 HD2 LYS 93 - HB3 LEU 95 far 0 96 0 - 7.3-9.8 HB VAL 71 - HB3 LEU 95 far 0 100 0 - 9.1-9.4 HG LEU 26 - HB3 LEU 95 far 0 76 0 - 9.5-10.8 HB2 PRO 57 - HB3 LEU 95 far 0 90 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3138 from cnoeabs.peaks (1.70, 1.70, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 95 + HB3 LEU 95 OK 100 100 - 100 Peak 3139 from cnoeabs.peaks (1.76, 1.70, 42.25 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 MET 59 - HB3 LEU 95 far 0 85 0 - 5.5-7.3 HG LEU 72 - HB3 LEU 95 far 0 68 0 - 7.6-7.9 HG2 PRO 57 - HB3 LEU 95 far 0 71 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3140 from cnoeabs.peaks (0.78, 1.70, 42.25 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 72 - HB3 LEU 95 far 0 90 0 - 6.2-6.6 QG2 VAL 73 - HB3 LEU 95 far 0 78 0 - 8.1-8.5 QD1 LEU 72 - HB3 LEU 95 far 0 83 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 3141 from cnoeabs.peaks (0.82, 1.70, 42.25 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.1-2.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 3143 from cnoeabs.peaks (7.54, 1.76, 26.21 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HG LEU 95 OK 100 100 100 100 1.7-1.9 7118=100, 7119/2.1=85...(21) H ILE 91 - HG LEU 95 far 0 99 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 3144 from cnoeabs.peaks (4.27, 1.76, 26.21 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + HG LEU 95 OK 100 100 100 100 3.6-3.6 3123=100, 3124/2.1=94...(18) HB THR 92 + HG LEU 95 OK 62 63 100 99 4.0-4.2 2.1/10082=49, ~9067=40...(21) HB THR 99 - HG LEU 95 far 0 99 0 - 7.2-8.7 HA ARG 89 - HG LEU 95 far 0 78 0 - 7.2-7.5 HA LEU 95 - HG LEU 39 far 0 68 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (1.67, 1.76, 26.21 ppm; 4.11 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 68 + HG LEU 95 OK 100 100 100 100 4.1-4.3 8430/2.1=65, ~8427=43...(29) HG LEU 97 + HG LEU 95 OK 86 87 100 99 2.5-2.8 3161/2.1=40, ~10096=37...(23) HD2 LYS 93 - HG LEU 95 far 0 96 0 - 6.4-8.3 HD3 LYS 93 - HG LEU 95 far 0 92 0 - 6.6-8.2 HG LEU 26 - HG LEU 39 far 0 44 0 - 6.8-7.4 HB VAL 71 - HG LEU 95 far 0 100 0 - 7.8-8.0 HB VAL 71 - HG LEU 39 far 0 68 0 - 8.9-9.5 HB2 MET 68 - HG LEU 39 far 0 67 0 - 9.1-9.5 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 9.1-11.0 HB2 LEU 95 - HG LEU 39 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3146 from cnoeabs.peaks (1.70, 1.76, 26.21 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HG LEU 97 + HG LEU 95 OK 84 85 100 99 2.5-2.8 3162/2.1=40, ~10096=37...(23) HD2 LYS 93 - HG LEU 95 far 0 71 0 - 6.4-8.3 HG LEU 66 - HG LEU 39 far 0 48 0 - 6.6-7.2 HG LEU 26 - HG LEU 39 far 0 59 0 - 6.8-7.4 HD2 LYS 36 - HG LEU 39 far 0 34 0 - 6.8-8.3 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.4-10.1 HG LEU 66 - HG LEU 95 far 0 81 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3147 from cnoeabs.peaks (1.76, 1.76, 26.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 95 + HG LEU 95 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 59 59 - 100 Peak 3148 from cnoeabs.peaks (0.78, 1.76, 26.21 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 - HG LEU 95 far 0 90 0 - 4.6-5.1 QD1 LEU 72 - HG LEU 95 far 0 83 0 - 6.5-6.7 QG2 VAL 73 - HG LEU 95 far 0 78 0 - 6.6-6.9 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 8.3-8.7 QD2 LEU 72 - HG LEU 39 far 0 56 0 - 9.7-10.2 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 9.8-10.4 QG2 THR 74 - HG LEU 39 far 0 66 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3149 from cnoeabs.peaks (0.82, 1.76, 26.21 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 42 - HG LEU 39 far 0 68 0 - 7.3-7.8 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3151 from cnoeabs.peaks (7.54, 0.78, 22.75 ppm; 3.43 A): 1 out of 10 assignments used, quality = 1.00: * H LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.2-2.4 7119=100, 7118/2.1=69...(23) H LEU 95 - QD2 LEU 72 poor 16 45 35 - 3.9-4.4 H ILE 91 - QD2 LEU 72 far 0 42 0 - 5.3-5.9 H ILE 91 - QD2 LEU 95 far 0 99 0 - 5.4-5.5 H TRP 88 - QD1 LEU 79 far 0 97 0 - 6.6-7.3 H LYS 86 - QD1 LEU 79 far 0 82 0 - 7.2-7.6 H ILE 91 - QD1 LEU 79 far 0 94 0 - 7.9-8.3 H TRP 88 - QD2 LEU 95 far 0 100 0 - 8.8-9.4 H ILE 91 - QG2 THR 74 far 0 60 0 - 9.3-9.7 H TRP 88 - QD2 LEU 72 far 0 45 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3152 from cnoeabs.peaks (4.27, 0.78, 22.75 ppm; 2.91 A increased from 2.74 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.6-2.8 3124=95, 3123/2.1=42...(20) HA3 GLY 78 + QG2 THR 74 OK 51 60 100 86 3.1-3.2 1.8/8705=22...(13) HA LEU 95 - QD2 LEU 72 far 0 45 0 - 4.9-5.2 HB THR 92 - QD2 LEU 95 far 0 63 0 - 5.2-5.5 HA3 GLY 78 - QD1 LEU 79 far 0 94 0 - 5.5-5.9 HA ARG 89 - QD2 LEU 95 far 0 78 0 - 7.2-7.5 HB THR 92 - QD2 LEU 72 far 0 22 0 - 7.4-7.7 HB THR 99 - QD2 LEU 95 far 0 99 0 - 7.8-9.0 HA ALA 135 - QD1 LEU 79 far 0 92 0 - 7.8-8.3 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 8.1-8.8 HA PRO 118 - QD1 LEU 79 far 0 93 0 - 8.3-9.5 HA PRO 118 - QG2 THR 74 far 0 59 0 - 8.6-9.1 HB THR 99 - QD2 LEU 72 far 0 43 0 - 8.8-10.0 HA3 GLY 78 - QD2 LEU 72 far 0 42 0 - 9.1-9.3 HA ARG 89 - QD1 LEU 79 far 0 72 0 - 9.8-10.2 HA3 GLY 78 - QD2 LEU 95 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3153 from cnoeabs.peaks (1.67, 0.78, 22.75 ppm; 2.88 A): 5 out of 26 assignments used, quality = 1.00: HB2 MET 68 + QD2 LEU 95 OK 98 100 100 98 1.7-1.8 8430=54, 2.9/8427=40...(24) * HB2 LEU 95 + QD2 LEU 95 OK 97 100 100 97 2.3-2.4 3.1=77, 3.0/3124=44...(19) HG2 ARG 124 + QG2 THR 74 OK 49 63 100 78 1.8-2.7 11070=27, 4208/9481=18...(11) HB VAL 71 + QD2 LEU 72 OK 42 45 100 93 2.7-2.8 2.1/8516=31, ~10171=23...(20) HB2 MET 68 + QD2 LEU 72 OK 27 44 100 61 2.7-3.1 8430=23, 1965/8424=19...(10) HG LEU 97 - QD2 LEU 95 far 0 87 0 - 4.0-4.2 HB VAL 71 - QD2 LEU 95 far 0 100 0 - 4.8-4.9 HG13 ILE 136 - QD1 LEU 79 far 0 90 0 - 5.0-5.7 HB2 LEU 95 - QD2 LEU 72 far 0 45 0 - 5.6-6.0 HD2 LYS 93 - QD2 LEU 72 far 0 40 0 - 5.8-8.1 HB VAL 71 - QG2 THR 74 far 0 63 0 - 5.9-6.0 HD2 LYS 93 - QD2 LEU 95 far 0 96 0 - 6.4-8.3 HG LEU 97 - QD2 LEU 72 far 0 34 0 - 6.8-7.3 HD3 LYS 93 - QD2 LEU 95 far 0 92 0 - 7.0-8.3 HD3 LYS 93 - QD2 LEU 72 far 0 37 0 - 7.0-8.4 HB2 LYS 114 - QD1 LEU 79 far 0 86 0 - 7.2-8.4 HG2 ARG 124 - QD1 LEU 79 far 0 96 0 - 8.1-9.5 HG2 ARG 89 - QD2 LEU 72 far 0 45 0 - 8.2-10.9 HB2 MET 68 - QG2 THR 74 far 0 62 0 - 8.5-8.8 HG LEU 26 - QD2 LEU 95 far 0 76 0 - 8.6-9.4 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 8.7-10.2 HB2 PRO 57 - QD2 LEU 95 far 0 90 0 - 8.8-9.3 HG2 ARG 140 - QD1 LEU 79 far 0 91 0 - 9.4-10.3 HG2 ARG 124 - QD2 LEU 72 far 0 44 0 - 9.4-10.0 HB VAL 71 - QD1 LEU 79 far 0 97 0 - 9.7-10.4 HB2 PRO 57 - QD1 LEU 79 far 0 84 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (1.70, 0.78, 22.75 ppm; 3.34 A increased from 2.97 A): 2 out of 18 assignments used, quality = 1.00: * HB3 LEU 95 + QD2 LEU 95 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 ARG 109 + QD1 LEU 79 OK 22 78 30 92 3.6-4.7 3.0/9271=43, 2.8/2400=21...(21) HG LEU 97 - QD2 LEU 95 far 0 85 0 - 4.0-4.2 HD2 LYS 93 - QD2 LEU 72 far 0 26 0 - 5.8-8.1 HB3 LEU 95 - QD2 LEU 72 far 0 45 0 - 6.2-6.6 HB3 GLU 81 - QD1 LEU 79 far 0 67 0 - 6.3-6.5 HD2 LYS 93 - QD2 LEU 95 far 0 71 0 - 6.4-8.3 HG LEU 66 - QD2 LEU 95 far 0 81 0 - 6.7-7.9 HG LEU 97 - QD2 LEU 72 far 0 33 0 - 6.8-7.3 HB3 GLU 81 - QG2 THR 74 far 0 39 0 - 7.2-7.4 HD2 LYS 86 - QD1 LEU 79 far 0 96 0 - 7.9-9.7 HB2 LYS 85 - QD1 LEU 79 far 0 96 0 - 8.1-9.3 HG3 ARG 89 - QD2 LEU 72 far 0 29 0 - 8.2-10.6 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 8.4-9.5 HG LEU 26 - QD2 LEU 95 far 0 93 0 - 8.6-9.4 HB3 ARG 109 - QD2 LEU 95 far 0 85 0 - 9.4-10.7 HG LEU 66 - QD1 LEU 79 far 0 74 0 - 9.7-10.3 HG3 ARG 89 - QD1 LEU 79 far 0 72 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3155 from cnoeabs.peaks (1.76, 0.78, 22.75 ppm; 2.64 A): 2 out of 19 assignments used, quality = 1.00: * HG LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 72 + QD2 LEU 72 OK 25 25 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD2 LEU 95 far 0 68 0 - 3.8-4.2 HB ILE 83 - QD1 LEU 79 far 0 95 0 - 4.3-4.8 HG LEU 95 - QD2 LEU 72 far 0 45 0 - 4.6-5.1 HB2 GLU 81 - QD1 LEU 79 far 0 76 0 - 6.2-6.5 HB2 GLU 81 - QG2 THR 74 far 0 45 0 - 6.6-6.9 HB3 MET 59 - QD2 LEU 95 far 0 85 0 - 6.8-8.1 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 8.2-10.2 HG LEU 72 - QG2 THR 74 far 0 36 0 - 8.3-8.5 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 8.3-8.7 HG2 PRO 57 - QD2 LEU 95 far 0 71 0 - 8.5-9.0 HB3 ARG 35 - QD2 LEU 72 far 0 42 0 - 8.5-10.9 HG2 PRO 57 - QD1 LEU 79 far 0 65 0 - 8.7-9.6 HG LEU 72 - QD1 LEU 79 far 0 62 0 - 9.4-9.9 HG3 ARG 140 - QD1 LEU 79 far 0 78 0 - 9.5-11.4 HG LEU 39 - QD2 LEU 72 far 0 38 0 - 9.7-10.2 HG LEU 95 - QD1 LEU 79 far 0 97 0 - 9.8-10.4 HG LEU 39 - QG2 THR 74 far 0 54 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3156 from cnoeabs.peaks (0.78, 0.78, 22.75 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + QD2 LEU 95 OK 100 100 - 100 QD1 LEU 79 + QD1 LEU 79 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 61 61 - 100 QD2 LEU 72 + QD2 LEU 72 OK 36 36 - 100 Peak 3157 from cnoeabs.peaks (0.82, 0.78, 22.75 ppm; 2.50 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QG2 THR 74 far 0 36 0 - 3.4-3.9 QD1 LEU 95 - QD2 LEU 72 far 0 45 0 - 5.0-5.3 QG1 VAL 80 - QD1 LEU 79 far 0 76 0 - 5.3-5.6 QD1 LEU 95 - QD1 LEU 79 far 0 97 0 - 7.3-7.8 QD2 LEU 126 - QD1 LEU 79 far 0 62 0 - 7.8-8.3 QG1 VAL 80 - QG2 THR 74 far 0 45 0 - 8.4-8.6 QD1 LEU 95 - QG2 THR 74 far 0 63 0 - 8.5-8.9 QD2 LEU 126 - QD2 LEU 72 far 0 25 0 - 8.8-9.2 HG LEU 42 - QG2 THR 74 far 0 63 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3159 from cnoeabs.peaks (7.54, 0.82, 26.88 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + QD1 LEU 95 OK 100 100 100 100 3.5-3.6 7120=100, 7119/2.1=84...(24) H ILE 91 - QD1 LEU 95 far 0 99 0 - 5.7-5.9 H TRP 88 - QD1 LEU 95 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3160 from cnoeabs.peaks (4.27, 0.82, 26.88 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 4.0-4.1 4.0=97, 3124/2.1=91...(21) HB THR 92 + QD1 LEU 95 OK 62 63 100 99 3.6-4.0 3.0/9067=65, 2.1/9074=50...(24) HA ARG 89 - QD1 LEU 95 far 0 78 0 - 6.4-6.7 HB THR 99 - QD1 LEU 95 far 0 99 0 - 7.0-8.3 HA PRO 118 - HG LEU 42 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 3161 from cnoeabs.peaks (1.67, 0.82, 26.88 ppm; 3.38 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.5-2.5 3.1=100 HG LEU 97 + QD1 LEU 95 OK 85 87 100 98 1.9-2.3 3.0/10096=42, 2.1/941=27...(25) HB2 MET 68 - QD1 LEU 95 far 0 100 0 - 4.2-4.4 HB2 PRO 57 - QD1 LEU 95 far 0 90 0 - 6.8-7.2 HB VAL 71 - QD1 LEU 95 far 0 100 0 - 7.0-7.3 HD3 LYS 93 - QD1 LEU 95 far 0 92 0 - 7.3-8.5 HD2 LYS 93 - QD1 LEU 95 far 0 96 0 - 7.3-8.6 HG LEU 26 - QD1 LEU 95 far 0 76 0 - 8.1-9.1 HD2 LYS 48 - HG LEU 42 far 0 100 0 - 8.6-11.0 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.6-9.5 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 8.6-9.8 HG LEU 26 - HG LEU 42 far 0 74 0 - 9.1-10.5 HB2 LYS 114 - HG LEU 42 far 0 91 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3162 from cnoeabs.peaks (1.70, 0.82, 26.88 ppm; 3.33 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.2 3.1=100 HG LEU 97 + QD1 LEU 95 OK 83 85 100 97 1.9-2.3 3.0/10096=41, 2.1/941=27...(26) HG LEU 66 - HG LEU 42 far 0 79 0 - 5.2-8.1 HG LEU 66 - QD1 LEU 95 far 0 81 0 - 6.2-7.7 HD2 LYS 93 - QD1 LEU 95 far 0 71 0 - 7.3-8.6 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 7.9-9.1 HG LEU 26 - QD1 LEU 95 far 0 93 0 - 8.1-9.1 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 8.3-9.4 HG LEU 26 - HG LEU 42 far 0 92 0 - 9.1-10.5 HB ILE 58 - QD1 LEU 95 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 3163 from cnoeabs.peaks (1.76, 0.82, 26.88 ppm; 3.20 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 95 far 0 85 0 - 4.2-5.5 HG LEU 72 - QD1 LEU 95 far 0 68 0 - 5.7-6.0 HG2 PRO 57 - QD1 LEU 95 far 0 71 0 - 6.9-7.4 HG LEU 39 - HG LEU 42 far 0 92 0 - 7.3-7.8 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 8.1-10.3 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.4-9.9 HB3 ARG 35 - QD1 LEU 95 far 0 98 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3164 from cnoeabs.peaks (0.78, 0.82, 26.88 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - QD1 LEU 95 far 0 78 0 - 5.0-5.3 QD2 LEU 72 - QD1 LEU 95 far 0 90 0 - 5.0-5.3 QD1 LEU 72 - QD1 LEU 95 far 0 83 0 - 6.5-6.7 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 7.3-7.8 QG2 THR 74 - QD1 LEU 95 far 0 99 0 - 8.5-8.9 QG2 THR 74 - HG LEU 42 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3165 from cnoeabs.peaks (0.82, 0.82, 26.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 HG LEU 42 + HG LEU 42 OK 100 100 - 100 Peak 3167 from cnoeabs.peaks (8.08, 4.38, 53.73 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 96 + HA ASN 96 OK 100 100 100 100 2.5-2.6 7130=100, 7149/7150=35...(13) H ASN 96 - HA ASP 30 far 0 49 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3168 from cnoeabs.peaks (4.38, 4.38, 53.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 96 + HA ASN 96 OK 100 100 - 100 HA ASP 30 + HA ASP 30 OK 43 43 - 100 Peak 3169 from cnoeabs.peaks (2.74, 4.38, 53.73 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 96 + HA ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 49 0 - 6.7-8.4 HB2 PHE 38 - HA ASP 30 far 0 46 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3170 from cnoeabs.peaks (3.11, 4.38, 53.73 ppm; 3.21 A increased from 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 96 + HA ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASN 96 - HA ASP 30 far 0 49 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (7.60, 4.38, 53.73 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 96 + HA ASN 96 OK 100 100 100 100 1.8-3.9 7144=95, 7145/3175=83 H LYS 93 - HA ASN 96 far 0 83 0 - 6.1-6.4 HD22 ASN 96 - HA ASP 30 far 0 49 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3173 from cnoeabs.peaks (7.65, 4.38, 53.73 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HA ASN 96 OK 100 100 100 100 3.2-3.4 7150=100, 7149/7130=66...(11) H LYS 93 - HA ASN 96 far 0 57 0 - 6.1-6.4 H LEU 66 - HA ASP 30 far 0 42 0 - 9.9-10.7 Violated in 2 structures by 0.00 A. Peak 3174 from cnoeabs.peaks (8.08, 2.74, 37.09 ppm; 3.70 A increased from 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + HB2 ASN 96 OK 100 100 100 100 3.5-3.7 7131=100, 7130/3175=80...(11) Violated in 0 structures by 0.00 A. Peak 3175 from cnoeabs.peaks (4.38, 2.74, 37.09 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.98: * HA ASN 96 + HB2 ASN 96 OK 98 100 100 98 2.4-3.0 3.0=84, 7130/7131=36...(11) HA ASP 30 - HB2 ASN 96 far 0 96 0 - 6.7-8.4 HA ASP 65 - HB2 ASN 96 far 0 78 0 - 7.3-8.6 Violated in 1 structures by 0.01 A. Peak 3176 from cnoeabs.peaks (2.74, 2.74, 37.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HB2 ASN 96 OK 100 100 - 100 Peak 3177 from cnoeabs.peaks (3.11, 2.74, 37.09 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB2 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3178 from cnoeabs.peaks (6.80, 2.74, 37.09 ppm; 3.97 A increased from 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 96 + HB2 ASN 96 OK 100 100 100 100 3.5-4.1 3.5=100 QD PHE 67 - HB2 ASN 96 far 0 89 0 - 9.1-10.5 Violated in 2 structures by 0.01 A. Peak 3179 from cnoeabs.peaks (7.60, 2.74, 37.09 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.3-3.5 7145=100, 3172/3175=35 H LYS 93 - HB2 ASN 96 far 0 83 0 - 8.0-8.2 Violated in 2 structures by 0.04 A. Peak 3180 from cnoeabs.peaks (7.65, 2.74, 37.09 ppm; 4.43 A increased from 3.54 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HB2 ASN 96 OK 100 100 100 100 3.4-4.4 7151=98, 7152/1.8=92...(8) H LYS 93 - HB2 ASN 96 far 0 57 0 - 8.0-8.2 H LEU 66 - HB2 ASN 96 far 0 95 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3181 from cnoeabs.peaks (8.08, 3.11, 37.09 ppm; 3.74 A increased from 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.5-3.7 7132=98, 7130/3.0=78...(15) H ASP 16 - HB3 ASN 96 far 0 89 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 3182 from cnoeabs.peaks (4.38, 3.11, 37.09 ppm; 3.15 A increased from 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 65 - HB3 ASN 96 far 0 78 0 - 7.1-8.1 HA ASP 30 - HB3 ASN 96 far 0 96 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 3183 from cnoeabs.peaks (2.74, 3.11, 37.09 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HB3 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3184 from cnoeabs.peaks (3.11, 3.11, 37.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB3 ASN 96 OK 100 100 - 100 Peak 3185 from cnoeabs.peaks (6.80, 3.11, 37.09 ppm; 4.28 A increased from 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.5-4.1 3.5=100 QD PHE 67 - HB3 ASN 96 far 0 89 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3186 from cnoeabs.peaks (7.60, 3.11, 37.09 ppm; 3.52 A increased from 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.3-3.5 3.5=100 H LYS 93 - HB3 ASN 96 far 0 83 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 3187 from cnoeabs.peaks (7.65, 3.11, 37.09 ppm; 3.79 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HB3 ASN 96 OK 100 100 100 100 3.3-4.3 7152=100, 7150/3.0=65...(11) H LYS 93 - HB3 ASN 96 far 0 57 0 - 8.1-8.3 H LEU 66 - HB3 ASN 96 far 0 95 0 - 9.2-10.2 Violated in 1 structures by 0.03 A. Peak 3188 from cnoeabs.peaks (7.65, 4.55, 52.55 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 97 + HA LEU 97 OK 100 100 100 100 2.7-2.9 2.9=100 H LYS 93 - HA LEU 97 far 0 57 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 3189 from cnoeabs.peaks (4.55, 4.55, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 97 + HA LEU 97 OK 100 100 - 100 Peak 3190 from cnoeabs.peaks (1.60, 4.55, 52.55 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 64 - HA LEU 97 far 0 97 0 - 7.8-9.2 HD3 LYS 61 - HA LEU 97 far 0 96 0 - 7.9-11.0 HG LEU 108 - HA LEU 97 far 0 100 0 - 8.0-9.5 HD2 LYS 61 - HA LEU 97 far 0 96 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 3191 from cnoeabs.peaks (1.26, 4.55, 52.55 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 97 + HA LEU 97 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 101 - HA LEU 97 far 0 68 0 - 5.0-5.7 QB ALA 104 - HA LEU 97 far 0 73 0 - 5.6-6.2 QG2 THR 99 - HA LEU 97 far 0 100 0 - 6.4-7.3 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.8-9.9 HG2 LYS 61 - HA LEU 97 far 0 99 0 - 7.9-10.1 QG2 THR 102 - HA LEU 97 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (1.68, 4.55, 52.55 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.6-3.7 2.1/3217=97, 4.3=94...(20) HB3 LEU 95 + HA LEU 97 OK 20 85 25 96 4.7-5.0 7158/2.9=34...(15) HB2 LEU 95 - HA LEU 97 far 0 87 0 - 6.4-6.7 HD2 LYS 93 - HA LEU 97 far 0 99 0 - 8.0-9.6 HB2 MET 68 - HA LEU 97 far 0 78 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3193 from cnoeabs.peaks (0.85, 4.55, 52.55 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.0-2.3 3217=100, 7159/2.9=55...(28) QD1 LEU 64 - HA LEU 97 far 0 95 0 - 6.5-6.9 QG2 ILE 56 - HA LEU 97 far 0 85 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3194 from cnoeabs.peaks (0.88, 4.55, 52.55 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + HA LEU 97 OK 100 100 100 100 3.6-3.9 3.7=100 QD1 ILE 101 + HA LEU 97 OK 100 100 100 100 2.9-3.3 9172=77, 10178/3.0=66...(22) QG2 ILE 101 - HA LEU 97 far 0 100 0 - 6.0-6.6 QD1 LEU 64 - HA LEU 97 far 0 81 0 - 6.5-6.9 QG1 VAL 63 - HA LEU 97 far 0 68 0 - 7.9-8.7 QG2 ILE 56 - HA LEU 97 far 0 92 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3195 from cnoeabs.peaks (7.65, 1.60, 41.43 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 97 + HB2 LEU 97 OK 100 100 100 100 3.5-3.6 7156=100, 7157/1.8=85...(18) H VAL 82 - HB2 LEU 79 far 0 55 0 - 5.9-6.2 H LYS 93 - HB2 LEU 97 far 0 57 0 - 6.2-6.7 H GLU 122 - HB2 LEU 79 far 0 63 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3196 from cnoeabs.peaks (4.55, 1.60, 41.43 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 98 - HB2 LEU 97 far 0 100 0 - 5.0-5.5 HA MET 59 - HB2 LEU 97 far 0 99 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 3197 from cnoeabs.peaks (1.60, 1.60, 41.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 97 + HB2 LEU 97 OK 100 100 - 100 HB2 LEU 79 + HB2 LEU 79 OK 69 69 - 100 Peak 3198 from cnoeabs.peaks (1.26, 1.60, 41.43 ppm; 3.20 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 104 - HB2 LEU 97 poor 15 73 20 - 3.6-4.4 HG12 ILE 101 - HB2 LEU 97 far 0 68 0 - 4.0-4.5 HB2 LEU 132 - HB2 LEU 79 far 0 73 0 - 5.7-6.3 QG2 THR 99 - HB2 LEU 97 far 0 100 0 - 5.8-7.6 QG2 THR 102 - HB2 LEU 97 far 0 97 0 - 7.6-10.2 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 8.3-10.4 HG2 LYS 61 - HB2 LEU 97 far 0 99 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 3199 from cnoeabs.peaks (1.68, 1.60, 41.43 ppm; 4.11 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 97 + HB2 LEU 97 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 95 - HB2 LEU 97 far 0 85 0 - 5.0-5.4 HB2 LEU 95 - HB2 LEU 97 far 0 87 0 - 6.5-7.0 HG2 ARG 124 - HB2 LEU 79 far 0 53 0 - 7.1-8.8 HD2 LYS 93 - HB2 LEU 97 far 0 99 0 - 8.6-9.8 HG2 ARG 89 - HB2 LEU 97 far 0 87 0 - 9.5-11.0 HB2 MET 68 - HB2 LEU 97 far 0 78 0 - 9.5-9.9 HB ILE 58 - HB2 LEU 97 far 0 89 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3200 from cnoeabs.peaks (0.85, 1.60, 41.43 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.4-2.6 3.1=100 QD1 LEU 64 - HB2 LEU 97 far 0 95 0 - 5.4-6.4 QG2 ILE 83 - HB2 LEU 79 far 0 70 0 - 7.2-7.6 QD1 LEU 64 - HB2 LEU 79 far 0 66 0 - 8.7-9.8 QG2 ILE 56 - HB2 LEU 97 far 0 85 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3201 from cnoeabs.peaks (0.88, 1.60, 41.43 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.1-2.2 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 99 100 100 100 1.8-1.9 10178=83, 8319/8325=43...(22) QG2 VAL 80 - HB2 LEU 79 far 0 66 0 - 4.5-4.8 QG2 ILE 101 - HB2 LEU 97 far 0 100 0 - 4.6-5.2 QD1 LEU 64 - HB2 LEU 97 far 0 81 0 - 5.4-6.4 QG2 ILE 83 - HB2 LEU 79 far 0 45 0 - 7.2-7.6 QG1 VAL 63 - HB2 LEU 97 far 0 68 0 - 8.6-9.5 QD1 LEU 64 - HB2 LEU 79 far 0 53 0 - 8.7-9.8 QG2 ILE 56 - HB2 LEU 97 far 0 92 0 - 8.7-9.6 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3202 from cnoeabs.peaks (7.65, 1.26, 41.43 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.7-3.0 7157=100, 3195/1.8=77...(18) H LYS 93 - HB3 LEU 97 far 0 57 0 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 3203 from cnoeabs.peaks (4.55, 1.26, 41.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 98 - HB3 LEU 97 far 0 100 0 - 5.0-5.2 HA MET 59 - HB3 LEU 97 far 0 99 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 3204 from cnoeabs.peaks (1.60, 1.26, 41.43 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 108 - HB3 LEU 97 far 0 100 0 - 5.5-7.3 HB3 LEU 64 - HB3 LEU 97 far 0 97 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 3205 from cnoeabs.peaks (1.26, 1.26, 41.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 97 + HB3 LEU 97 OK 100 100 - 100 Peak 3206 from cnoeabs.peaks (1.68, 1.26, 41.43 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 95 - HB3 LEU 97 far 0 85 0 - 4.6-4.8 HB2 LEU 95 - HB3 LEU 97 far 0 87 0 - 6.1-6.4 HD2 LYS 93 - HB3 LEU 97 far 0 99 0 - 7.0-8.2 HG2 ARG 89 - HB3 LEU 97 far 0 87 0 - 8.3-9.5 HB2 MET 68 - HB3 LEU 97 far 0 78 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3207 from cnoeabs.peaks (0.85, 1.26, 41.43 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 64 - HB3 LEU 97 far 0 95 0 - 5.6-6.4 QG2 ILE 56 - HB3 LEU 97 far 0 85 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (0.88, 1.26, 41.43 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-2.6 3.2=100 QD1 ILE 101 + HB3 LEU 97 OK 98 100 100 98 2.6-3.1 10178/1.8=67...(20) QG2 ILE 101 - HB3 LEU 97 far 0 100 0 - 5.4-6.4 QD1 LEU 64 - HB3 LEU 97 far 0 81 0 - 5.6-6.4 QG2 ILE 56 - HB3 LEU 97 far 0 92 0 - 9.4-10.4 QG1 VAL 63 - HB3 LEU 97 far 0 68 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (7.65, 1.68, 26.52 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 97 + HG LEU 97 OK 100 100 100 100 1.9-2.3 7159/2.1=78, 7160/2.1=68...(21) H LEU 66 - HG LEU 26 far 0 81 0 - 4.4-4.9 H LYS 93 - HG LEU 97 far 0 57 0 - 4.7-5.3 H LEU 66 - HG LEU 97 far 0 95 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (4.55, 1.68, 26.52 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HG LEU 97 OK 100 100 100 100 3.6-3.7 4.3=100 HA PRO 98 - HG LEU 97 far 0 100 0 - 6.7-7.1 HA MET 59 - HG LEU 97 far 0 99 0 - 7.4-8.2 HA GLU 28 - HG LEU 26 far 0 89 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3211 from cnoeabs.peaks (1.60, 1.68, 26.52 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 108 - HG LEU 97 far 0 100 0 - 5.9-7.0 HB3 LEU 64 - HG LEU 97 far 0 97 0 - 6.4-7.8 HB3 LEU 64 - HG LEU 26 far 0 84 0 - 6.9-8.0 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (1.26, 1.68, 26.52 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 QB ALA 104 - HG LEU 97 far 0 73 0 - 5.1-5.8 HG12 ILE 101 - HG LEU 97 far 0 68 0 - 6.5-7.1 QG2 THR 99 - HG LEU 97 far 0 100 0 - 7.0-8.4 HG12 ILE 58 - HG LEU 26 far 0 51 0 - 8.0-9.2 QG2 THR 102 - HG LEU 97 far 0 97 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (1.68, 1.68, 26.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 97 + HG LEU 97 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 89 89 - 100 Peak 3214 from cnoeabs.peaks (0.85, 1.68, 26.52 ppm; 3.08 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 26 OK 55 71 85 91 2.7-3.8 3.1/10597=28, ~10911=20...(26) QD1 LEU 64 - HG LEU 97 far 0 95 0 - 4.0-4.7 QD1 LEU 64 - HG LEU 26 far 0 81 0 - 6.4-7.1 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 8.0-9.3 QG2 ILE 56 - HG LEU 97 far 0 85 0 - 8.1-9.1 HB3 LEU 42 - HG LEU 26 far 0 64 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (0.88, 1.68, 26.52 ppm; 3.13 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 26 OK 70 78 95 95 2.7-3.8 3.1/10597=29...(28) QD1 ILE 101 - HG LEU 97 far 0 100 0 - 3.9-4.4 QD1 LEU 64 - HG LEU 97 far 0 81 0 - 4.0-4.7 QG1 VAL 63 - HG LEU 26 far 0 55 0 - 4.1-4.5 QG1 VAL 53 - HG LEU 26 far 0 58 0 - 5.0-6.1 QD1 LEU 64 - HG LEU 26 far 0 67 0 - 6.4-7.1 QG2 ILE 101 - HG LEU 97 far 0 100 0 - 6.8-7.2 QG2 ILE 56 - HG LEU 97 far 0 92 0 - 8.1-9.1 QG1 VAL 63 - HG LEU 97 far 0 68 0 - 8.2-9.2 HB3 LEU 42 - HG LEU 26 far 0 82 0 - 8.3-9.6 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (7.65, 0.85, 22.50 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.1 7159=100, 2.9/3217=69...(20) H LEU 66 + QD1 LEU 64 OK 64 73 100 88 3.1-3.9 9847/2.1=30, ~11154=27...(10) H LEU 97 - QD1 LEU 64 far 0 82 0 - 5.6-6.0 H LYS 93 - QD2 LEU 97 far 0 57 0 - 5.9-6.2 H LEU 66 - QD2 LEU 97 far 0 95 0 - 6.6-7.1 H LYS 93 - QD1 LEU 64 far 0 40 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 3217 from cnoeabs.peaks (4.55, 0.85, 22.50 ppm; 2.73 A): 1 out of 6 assignments used, quality = 0.98: * HA LEU 97 + QD2 LEU 97 OK 98 100 100 98 2.0-2.3 3193=52, 2.9/7159=35...(25) HA MET 59 - QD2 LEU 97 far 0 99 0 - 4.9-5.4 HA PRO 98 - QD2 LEU 97 far 0 100 0 - 5.7-6.0 HA MET 59 - QD1 LEU 64 far 0 79 0 - 6.2-7.5 HA LEU 97 - QD1 LEU 64 far 0 82 0 - 6.5-6.9 HA PRO 98 - QD1 LEU 64 far 0 81 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (1.60, 0.85, 22.50 ppm; 3.24 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.4-2.6 3.1=100 HB3 LEU 64 + QD1 LEU 64 OK 76 76 100 100 3.2-3.2 3.2=100 HB3 LEU 64 - QD2 LEU 97 far 0 97 0 - 4.2-5.4 HG LEU 108 - QD1 LEU 64 far 0 82 0 - 4.3-5.9 HB2 LEU 97 - QD1 LEU 64 far 0 82 0 - 5.4-6.4 HG LEU 108 - QD2 LEU 97 far 0 100 0 - 5.8-6.9 HD3 LYS 61 - QD2 LEU 97 far 0 96 0 - 7.4-9.9 HD2 LYS 61 - QD2 LEU 97 far 0 96 0 - 8.3-9.9 HB2 LEU 79 - QD1 LEU 64 far 0 77 0 - 8.7-9.8 HG3 ARG 109 - QD1 LEU 64 far 0 47 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3219 from cnoeabs.peaks (1.26, 0.85, 22.50 ppm; 3.32 A increased from 2.95 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 100 100 100 100 3.1-3.2 3.1=100 HG12 ILE 101 - QD2 LEU 97 far 0 68 0 - 4.7-5.5 QB ALA 104 - QD2 LEU 97 far 0 73 0 - 4.9-5.7 HB3 LEU 97 - QD1 LEU 64 far 0 82 0 - 5.6-6.4 QB ALA 104 - QD1 LEU 64 far 0 53 0 - 6.2-6.8 QG2 THR 99 - QD2 LEU 97 far 0 100 0 - 6.7-7.8 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 7.5-8.7 HG2 LYS 61 - QD2 LEU 97 far 0 99 0 - 7.5-9.2 HG12 ILE 101 - QD1 LEU 64 far 0 49 0 - 7.5-8.4 HG12 ILE 58 - QD2 LEU 97 far 0 63 0 - 7.8-9.1 HG12 ILE 58 - QD1 LEU 64 far 0 45 0 - 8.1-8.8 QG2 THR 102 - QD2 LEU 97 far 0 97 0 - 8.2-10.3 QG2 THR 99 - QD1 LEU 64 far 0 82 0 - 9.3-10.3 QG2 THR 102 - QD1 LEU 64 far 0 76 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3220 from cnoeabs.peaks (1.68, 0.85, 22.50 ppm; 2.65 A): 3 out of 17 assignments used, quality = 1.00: * HG LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 + QD2 LEU 97 OK 76 85 100 90 1.8-2.2 3.9/10137=16...(33) HB2 LEU 95 + QD2 LEU 97 OK 30 87 40 87 3.1-3.6 3.9/10137=16...(30) HB2 LEU 95 - QD1 LEU 64 far 10 65 15 - 3.0-3.6 HB3 LEU 95 - QD1 LEU 64 far 0 63 0 - 3.6-4.1 HG LEU 97 - QD1 LEU 64 far 0 82 0 - 4.0-4.7 HB2 MET 68 - QD1 LEU 64 far 0 57 0 - 5.1-5.6 HB2 MET 68 - QD2 LEU 97 far 0 78 0 - 6.0-6.5 HG LEU 26 - QD1 LEU 64 far 0 81 0 - 6.4-7.1 HD2 LYS 93 - QD2 LEU 97 far 0 99 0 - 7.1-8.8 HB VAL 71 - QD1 LEU 64 far 0 65 0 - 7.5-7.9 HB ILE 58 - QD2 LEU 97 far 0 89 0 - 7.7-8.3 HG LEU 26 - QD2 LEU 97 far 0 100 0 - 8.0-9.3 HB ILE 58 - QD1 LEU 64 far 0 67 0 - 8.4-9.0 HB VAL 71 - QD2 LEU 97 far 0 87 0 - 9.4-9.9 HD2 LYS 93 - QD1 LEU 64 far 0 80 0 - 9.7-11.2 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3221 from cnoeabs.peaks (0.85, 0.85, 22.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 97 + QD2 LEU 97 OK 100 100 - 100 QD1 LEU 64 + QD1 LEU 64 OK 73 73 - 100 Peak 3222 from cnoeabs.peaks (0.88, 0.85, 22.50 ppm; 2.50 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 ILE 101 + QD2 LEU 97 OK 30 100 35 87 2.9-3.6 8319/11586=31...(15) QD1 LEU 97 - QD1 LEU 64 poor 11 82 40 33 2.5-3.5 3228=10, 1822/3.2=4...(13) QD1 LEU 64 - QD2 LEU 97 far 4 81 5 - 3.1-3.7 QG2 ILE 56 - QD1 LEU 64 far 0 70 0 - 4.2-4.9 QG1 VAL 63 - QD2 LEU 97 far 0 68 0 - 5.4-6.1 QG2 ILE 101 - QD2 LEU 97 far 0 100 0 - 5.4-5.8 QD1 ILE 101 - QD1 LEU 64 far 0 81 0 - 5.5-6.0 QG2 ILE 56 - QD2 LEU 97 far 0 92 0 - 5.8-6.4 QG1 VAL 63 - QD1 LEU 64 far 0 49 0 - 6.0-6.4 QG2 ILE 101 - QD1 LEU 64 far 0 82 0 - 6.8-7.4 QG1 VAL 53 - QD1 LEU 64 far 0 51 0 - 6.9-7.7 HB3 LEU 42 - QD1 LEU 64 far 0 74 0 - 9.3-9.9 QG1 VAL 53 - QD2 LEU 97 far 0 71 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (7.65, 0.88, 26.03 ppm; 3.95 A increased from 3.51 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.6-3.8 7160=100, 7159/2.1=84...(20) H LYS 93 - QD1 LEU 97 far 0 57 0 - 5.1-5.8 H LEU 66 - QD1 LEU 97 far 0 95 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 3224 from cnoeabs.peaks (4.55, 0.88, 26.03 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.6-3.9 3.7=100 HA MET 59 - QD1 LEU 97 far 5 99 5 - 4.3-5.1 HA PRO 98 - QD1 LEU 97 far 0 100 0 - 6.4-6.6 Violated in 4 structures by 0.01 A. Peak 3225 from cnoeabs.peaks (1.60, 0.88, 26.03 ppm; 3.05 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.2 3.2=88, 1.8/3226=68...(21) HG LEU 108 + QD1 LEU 97 OK 28 100 75 37 3.4-4.4 9026/9130=15...(8) HB3 LEU 64 - QD1 LEU 97 far 10 97 10 - 3.6-5.4 HD3 LYS 61 - QD1 LEU 97 far 0 96 0 - 8.3-10.9 HD2 LYS 61 - QD1 LEU 97 far 0 96 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3226 from cnoeabs.peaks (1.26, 0.88, 26.03 ppm; 3.04 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.4-2.6 3.2=86, 1.8/3225=53...(21) QB ALA 104 + QD1 LEU 97 OK 41 73 70 80 2.8-4.1 9197/9130=29...(14) HG12 ILE 101 - QD1 LEU 97 far 0 68 0 - 3.8-4.9 QG2 THR 99 - QD1 LEU 97 far 0 100 0 - 6.3-7.6 QG2 THR 102 - QD1 LEU 97 far 0 97 0 - 7.1-9.1 HG12 ILE 58 - QD1 LEU 97 far 0 63 0 - 8.0-9.5 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 8.2-9.7 HG2 LYS 61 - QD1 LEU 97 far 0 99 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (1.68, 0.88, 26.03 ppm; 2.73 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD1 LEU 97 far 13 85 15 - 3.3-4.0 HB2 LEU 95 - QD1 LEU 97 far 0 87 0 - 4.1-4.8 HB2 MET 68 - QD1 LEU 97 far 0 78 0 - 6.4-7.0 HB ILE 58 - QD1 LEU 97 far 0 89 0 - 7.8-8.6 HD2 LYS 93 - QD1 LEU 97 far 0 99 0 - 7.9-9.0 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 8.5-9.2 HG LEU 26 - QD1 LEU 97 far 0 100 0 - 8.7-10.4 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (0.85, 0.88, 26.03 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 64 - QD1 LEU 97 poor 11 95 40 30 2.5-3.5 3222=8, 10130/9129=3...(13) QG2 ILE 56 - QD1 LEU 97 far 0 85 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 3229 from cnoeabs.peaks (0.88, 0.88, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 97 + QD1 LEU 97 OK 100 100 - 100 Peak 3230 from cnoeabs.peaks (4.55, 3.42, 50.25 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.1-2.4 3231=96, 3233/1.8=70...(16) HA PRO 98 + HD2 PRO 98 OK 99 100 100 99 4.1-4.1 3.6=96, 3232/1.8=36...(7) HA MET 59 - HD2 PRO 98 far 0 99 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 3231 from cnoeabs.peaks (3.42, 4.55, 52.55 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA LEU 97 OK 100 100 100 100 2.1-2.4 3.8=88, 1.8/3233=72...(17) Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (4.55, 3.90, 50.25 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.3 3233=92, 3231/1.8=70...(15) HA PRO 98 + HD3 PRO 98 OK 98 100 100 98 3.6-3.6 3.6=94, 3230/1.8=35...(6) HA MET 59 - HD3 PRO 98 far 0 99 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (3.90, 4.55, 52.55 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA LEU 97 OK 100 100 100 100 2.3-2.3 3.8=90, 1.8/3231=74...(16) Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (4.55, 3.42, 50.25 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.1-2.4 3231=95, 3233/1.8=70...(16) * HA PRO 98 + HD2 PRO 98 OK 99 100 100 99 4.1-4.1 3.6=96, 3242/1.8=36...(7) HA MET 59 - HD2 PRO 98 far 0 95 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 3235 from cnoeabs.peaks (2.35, 3.42, 50.25 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (1.95, 3.42, 50.25 ppm; 4.03 A increased from 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLN 62 - HD2 PRO 98 far 0 71 0 - 6.5-7.8 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 8.7-9.4 HB2 ARG 89 - HD2 PRO 98 far 0 87 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3237 from cnoeabs.peaks (2.04, 3.42, 50.25 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 HB3 LYS 61 - HD2 PRO 98 far 0 63 0 - 7.1-7.9 HB3 GLN 62 - HD2 PRO 98 far 0 76 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3238 from cnoeabs.peaks (2.06, 3.42, 50.25 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HD2 PRO 98 far 0 90 0 - 7.1-7.9 HB3 GLN 62 - HD2 PRO 98 far 0 97 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (3.42, 3.42, 50.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 3240 from cnoeabs.peaks (3.90, 3.42, 50.25 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (4.55, 3.90, 50.25 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.3 3233=91, 3231/1.8=70...(15) * HA PRO 98 + HD3 PRO 98 OK 98 100 100 98 3.6-3.6 3.6=94, 3234/1.8=36...(6) HA MET 59 - HD3 PRO 98 far 0 95 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 3243 from cnoeabs.peaks (2.35, 3.90, 50.25 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (1.95, 3.90, 50.25 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 62 - HD3 PRO 98 far 0 71 0 - 5.5-6.8 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 8.1-8.8 HG2 PRO 12 - HD3 PRO 98 far 0 71 0 - 8.9-15.3 HG3 PRO 12 - HD3 PRO 98 far 0 63 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 3245 from cnoeabs.peaks (2.04, 3.90, 50.25 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HD3 PRO 98 far 0 63 0 - 6.4-7.1 HB3 GLN 62 - HD3 PRO 98 far 0 76 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (2.06, 3.90, 50.25 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB3 LYS 61 - HD3 PRO 98 far 0 90 0 - 6.4-7.1 HB3 GLN 62 - HD3 PRO 98 far 0 97 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (3.42, 3.90, 50.25 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3248 from cnoeabs.peaks (3.90, 3.90, 50.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 Peak 3250 from cnoeabs.peaks (4.55, 4.55, 62.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 3251 from cnoeabs.peaks (2.35, 4.55, 62.62 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (1.95, 4.55, 62.62 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 7.3-11.0 HB2 GLN 62 - HA PRO 98 far 0 71 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 3253 from cnoeabs.peaks (2.04, 4.55, 62.62 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 4.0-4.0 3.8=100 HB3 LYS 61 - HA PRO 98 far 0 63 0 - 9.3-10.5 HB3 GLN 62 - HA PRO 98 far 0 76 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (2.06, 4.55, 62.62 ppm; 4.05 A increased from 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-3.9 3.8=100 HB3 LYS 61 - HA PRO 98 far 0 90 0 - 9.3-10.5 HB3 GLN 62 - HA PRO 98 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3255 from cnoeabs.peaks (3.42, 4.55, 62.62 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (3.90, 4.55, 62.62 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3257 from cnoeabs.peaks (8.31, 4.55, 62.62 ppm; 3.45 A increased from 3.07 A): 1 out of 1 assignment used, quality = 0.99: * H THR 99 + HA PRO 98 OK 99 100 100 99 2.2-3.3 3.6=90, 7163/2.3=51...(10) Violated in 0 structures by 0.00 A. Peak 3258 from cnoeabs.peaks (4.55, 2.35, 32.00 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 97 - HB2 PRO 98 far 0 100 0 - 5.5-5.6 HA MET 59 - HB2 PRO 98 far 0 95 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3259 from cnoeabs.peaks (2.35, 2.35, 32.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 3260 from cnoeabs.peaks (1.95, 2.35, 32.00 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 89 - HB2 PRO 98 far 0 87 0 - 8.7-11.5 HB2 GLN 62 - HB2 PRO 98 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3261 from cnoeabs.peaks (2.04, 2.35, 32.00 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 HB3 LYS 61 - HB2 PRO 98 far 0 63 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (2.06, 2.35, 32.00 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HB2 PRO 98 far 0 90 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (3.42, 2.35, 32.00 ppm; 4.18 A increased from 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3264 from cnoeabs.peaks (3.90, 2.35, 32.00 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3265 from cnoeabs.peaks (8.31, 2.35, 32.00 ppm; 4.16 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HB2 PRO 98 OK 100 100 100 100 3.5-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 3266 from cnoeabs.peaks (4.55, 1.95, 32.00 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 97 - HB3 PRO 98 far 0 100 0 - 4.8-4.9 HA MET 59 - HB3 PRO 98 far 0 95 0 - 9.0-10.0 HA GLU 28 - HB2 LYS 34 far 0 81 0 - 9.6-12.0 HA HIS 14 - HB3 MET 11 far 0 44 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3267 from cnoeabs.peaks (2.35, 1.95, 32.00 ppm; 2.51 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 11 + HB3 MET 11 OK 43 49 100 89 2.2-2.9 3.0=59, 3.3/29=18...(14) HB2 GLN 47 - HB3 PRO 52 far 4 74 5 - 3.0-3.8 HB3 GLN 47 - HB3 PRO 52 far 0 74 0 - 4.1-5.3 Violated in 0 structures by 0.00 A. Peak 3268 from cnoeabs.peaks (1.95, 1.95, 32.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 81 81 - 100 HB2 LYS 34 + HB2 LYS 34 OK 73 73 - 100 HB3 PRO 52 + HB3 PRO 52 OK 70 70 - 100 Peak 3269 from cnoeabs.peaks (2.04, 1.95, 32.00 ppm; 4.11 A): 5 out of 12 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 76 76 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 70 70 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 69 73 100 94 3.9-4.2 2.8/6176=62, ~6178=30...(10) HB3 LYS 61 - HB3 MET 11 far 0 49 0 - 6.7-10.7 HB2 PRO 33 - HB2 LYS 34 far 0 79 0 - 7.2-7.4 HB3 LYS 61 - HB3 PRO 98 far 0 63 0 - 7.5-8.9 HB3 GLN 62 - HB3 MET 11 far 0 60 0 - 7.7-15.2 HB3 GLN 62 - HB3 PRO 98 far 0 76 0 - 8.9-10.1 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 9.4-11.4 HG3 PRO 98 - HB3 MET 11 far 0 80 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3270 from cnoeabs.peaks (2.06, 1.95, 32.00 ppm; 3.41 A): 4 out of 12 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 48 48 100 100 1.8-1.8 1.8=100 HA ARG 35 - HB2 LYS 34 far 4 81 5 - 3.9-4.2 HB3 LYS 61 - HB3 MET 11 far 0 74 0 - 6.7-10.7 HB2 PRO 33 - HB2 LYS 34 far 0 64 0 - 7.2-7.4 HB3 LYS 61 - HB3 PRO 98 far 0 90 0 - 7.5-8.9 HB3 GLN 62 - HB3 MET 11 far 0 81 0 - 7.7-15.2 HB3 GLN 62 - HB3 PRO 98 far 0 97 0 - 8.9-10.1 HD2 ARG 49 - HB3 PRO 52 far 0 71 0 - 9.4-11.4 HG3 PRO 98 - HB3 MET 11 far 0 88 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (3.42, 1.95, 32.00 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (3.90, 1.95, 32.00 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 36 - HB2 LYS 34 far 0 44 0 - 7.5-7.8 HA MET 46 - HB3 PRO 52 far 0 80 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 3273 from cnoeabs.peaks (8.31, 1.95, 32.00 ppm; 4.56 A increased from 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 99 + HB3 PRO 98 OK 100 100 100 100 4.0-4.5 4.2=100 H VAL 71 - HB2 LYS 34 far 0 67 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 3274 from cnoeabs.peaks (4.55, 2.04, 27.30 ppm; 3.95 A increased from 3.72 A): 4 out of 6 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HA LEU 97 + HG2 PRO 98 OK 100 100 100 100 4.3-4.5 3231/2.3=75, 3233/2.3=74...(20) HA PRO 98 + HG3 PRO 98 OK 87 87 100 100 4.0-4.0 3.8=100 HA LEU 97 + HG3 PRO 98 OK 85 86 100 100 4.3-4.5 3231/2.3=75, 3233/2.3=74...(18) HA MET 59 - HG3 PRO 98 far 0 78 0 - 6.8-8.1 HA MET 59 - HG2 PRO 98 far 0 95 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (2.35, 2.04, 27.30 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.95, 2.04, 27.30 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HB2 GLN 62 - HG3 PRO 98 far 0 55 0 - 6.8-7.9 HB2 LYS 61 - HG3 PRO 98 far 0 85 0 - 7.9-8.4 HB2 GLN 62 - HG2 PRO 98 far 0 71 0 - 8.0-9.2 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 9.1-9.9 HG3 PRO 12 - HG3 PRO 98 far 0 48 0 - 9.3-15.8 HB2 ARG 89 - HG2 PRO 98 far 0 87 0 - 9.4-11.2 HG2 PRO 12 - HG3 PRO 98 far 0 55 0 - 9.8-14.7 HB3 MET 11 - HG3 PRO 98 far 0 80 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3277 from cnoeabs.peaks (2.04, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 79 79 - 100 Peak 3278 from cnoeabs.peaks (2.06, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG2 PRO 98 OK 96 96 - 100 HG3 PRO 98 + HG3 PRO 98 OK 87 87 - 100 Reference assignment not found: HG3 PRO 98 - HG2 PRO 98 Peak 3279 from cnoeabs.peaks (3.42, 2.04, 27.30 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (3.90, 2.04, 27.30 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (4.55, 2.06, 27.30 ppm; 3.99 A increased from 3.76 A): 4 out of 6 assignments used, quality = 1.00: * HA PRO 98 + HG3 PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HA LEU 97 + HG3 PRO 98 OK 100 100 100 100 4.3-4.5 3231/2.3=76, 3233/2.3=76...(18) HA PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.9-3.9 3.8=100 HA LEU 97 + HG2 PRO 98 OK 85 86 100 100 4.3-4.5 3231/2.3=76, 3233/2.3=76...(20) HA MET 59 - HG3 PRO 98 far 0 95 0 - 6.8-8.1 HA MET 59 - HG2 PRO 98 far 0 78 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (2.35, 2.06, 27.30 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (1.95, 2.06, 27.30 ppm; 3.12 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 2.3=100 HB2 GLN 62 - HG3 PRO 98 far 0 71 0 - 6.8-7.9 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 7.9-8.4 HB2 GLN 62 - HG2 PRO 98 far 0 55 0 - 8.0-9.2 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 9.1-9.9 HG3 PRO 12 - HG3 PRO 98 far 0 63 0 - 9.3-15.8 HB2 ARG 89 - HG2 PRO 98 far 0 70 0 - 9.4-11.2 HG2 PRO 12 - HG3 PRO 98 far 0 71 0 - 9.8-14.7 HB3 MET 11 - HG3 PRO 98 far 0 97 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3285 from cnoeabs.peaks (2.04, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 PRO 98 + HG3 PRO 98 OK 96 96 - 100 HG2 PRO 98 + HG2 PRO 98 OK 87 87 - 100 Reference assignment not found: HG2 PRO 98 - HG3 PRO 98 Peak 3286 from cnoeabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 79 79 - 100 Peak 3287 from cnoeabs.peaks (3.42, 2.06, 27.30 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (3.90, 2.06, 27.30 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (8.31, 4.10, 62.91 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HA THR 99 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3291 from cnoeabs.peaks (4.10, 4.10, 62.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 99 + HA THR 99 OK 100 100 - 100 HA PRO 52 + HA PRO 52 OK 95 95 - 100 Peak 3292 from cnoeabs.peaks (4.27, 4.10, 62.91 ppm; 2.74 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 99 + HA THR 99 OK 100 100 100 100 2.4-2.6 3296=100, 3295/3.0=28...(10) HB THR 92 - HA THR 99 poor 20 78 45 56 3.3-4.5 2.1/10120=28, ~10121=11...(10) HA ARG 89 - HA THR 99 far 0 63 0 - 3.5-4.0 HA2 GLY 50 - HA PRO 52 far 0 96 0 - 7.3-7.6 HA ARG 49 - HA PRO 52 far 0 94 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (1.26, 4.10, 62.91 ppm; 3.35 A increased from 2.98 A): 3 out of 5 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 LEU 97 + HA THR 99 OK 49 100 70 70 3.6-5.2 10105/10120=33...(14) QB ALA 104 + HA THR 99 OK 46 78 100 59 2.9-3.5 9197/10120=29...(11) HG12 ILE 101 - HA THR 99 far 0 63 0 - 6.1-6.8 QG2 THR 102 - HA THR 99 far 0 98 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (7.73, 4.10, 62.91 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H SER 100 + HA THR 99 OK 100 100 100 100 2.9-3.4 3.6=100 H GLU 90 - HA THR 99 far 0 63 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 3295 from cnoeabs.peaks (8.31, 4.27, 68.69 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HB THR 99 OK 100 100 100 100 2.5-3.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3296 from cnoeabs.peaks (4.10, 4.27, 68.69 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + HB THR 99 OK 100 100 100 100 2.4-2.6 3292=100, 3.0/3295=27...(9) HA GLU 90 - HB THR 99 far 0 68 0 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 3297 from cnoeabs.peaks (4.27, 4.27, 68.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HB THR 99 OK 100 100 - 100 Peak 3298 from cnoeabs.peaks (1.26, 4.27, 68.69 ppm; 2.65 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 97 - HB THR 99 far 0 100 0 - 4.3-6.3 QB ALA 104 - HB THR 99 far 0 78 0 - 4.8-5.6 HG12 ILE 101 - HB THR 99 far 0 63 0 - 8.3-8.9 HB3 LEU 87 - HB THR 99 far 0 68 0 - 9.1-10.9 QG2 THR 102 - HB THR 99 far 0 98 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (8.31, 1.26, 21.65 ppm; 3.69 A increased from 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + QG2 THR 99 OK 100 100 100 100 2.2-3.6 4.0=80, 3295/2.1=65...(10) Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (4.10, 1.26, 21.65 ppm; 3.29 A increased from 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + QG2 THR 99 OK 100 100 100 100 3.2-3.2 3.2=100 HA GLU 90 - QG2 THR 99 far 0 68 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 3302 from cnoeabs.peaks (4.27, 1.26, 21.65 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 89 - QG2 THR 99 far 0 63 0 - 4.8-5.3 HB THR 92 - QG2 THR 99 far 0 78 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 3303 from cnoeabs.peaks (1.26, 1.26, 21.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + QG2 THR 99 OK 100 100 - 100 Peak 3305 from cnoeabs.peaks (7.73, 4.30, 57.98 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H SER 100 + HA SER 100 OK 100 100 100 100 2.9-2.9 2.9=100 H GLU 90 - HA SER 100 far 0 63 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (4.30, 4.30, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 100 + HA SER 100 OK 100 100 - 100 Peak 3307 from cnoeabs.peaks (3.83, 4.30, 57.98 ppm; 3.12 A increased from 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + HA SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 104 - HA SER 100 far 0 98 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 3308 from cnoeabs.peaks (4.01, 4.30, 57.98 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.94: * HB3 SER 100 + HA SER 100 OK 94 100 100 94 2.2-2.9 3.0=82, 3315/2.9=30...(5) HB2 SER 103 - HA SER 100 far 0 100 0 - 9.2-10.3 HB THR 107 - HA SER 100 far 0 100 0 - 9.6-10.4 Violated in 3 structures by 0.01 A. Peak 3309 from cnoeabs.peaks (7.43, 4.30, 57.98 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HA SER 100 OK 100 100 100 100 3.2-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 3310 from cnoeabs.peaks (7.73, 3.83, 62.85 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H SER 100 + HB2 SER 100 OK 100 100 100 100 2.4-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 3311 from cnoeabs.peaks (4.30, 3.83, 62.85 ppm; 3.20 A increased from 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 89 - HB2 SER 100 far 0 98 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 3312 from cnoeabs.peaks (3.83, 3.83, 62.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 100 + HB2 SER 100 OK 100 100 - 100 Peak 3313 from cnoeabs.peaks (4.01, 3.83, 62.85 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 100 + HB2 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3314 from cnoeabs.peaks (7.43, 3.83, 62.85 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HB2 SER 100 OK 100 100 100 100 3.6-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (7.73, 4.01, 62.85 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * H SER 100 + HB3 SER 100 OK 100 100 100 100 2.6-3.7 7180=86, 2.9/3308=80...(6) H GLN 62 - HA VAL 63 far 0 78 0 - 4.8-5.0 H LEU 132 - HB3 SER 138 far 0 80 0 - 9.8-10.2 H SER 100 - HB2 SER 103 far 0 76 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (4.30, 4.01, 62.85 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HA SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-2.9 3.0=100 HA ILE 56 - HA VAL 63 far 0 76 0 - 5.9-6.2 HA ARG 140 - HB2 SER 138 far 0 48 0 - 7.7-8.2 HA ARG 89 - HB3 SER 100 far 0 98 0 - 7.8-9.3 HA ARG 140 - HB3 SER 138 far 0 48 0 - 7.9-8.4 HA PRO 12 - HA VAL 63 far 0 54 0 - 8.5-15.3 HA SER 100 - HB2 SER 103 far 0 76 0 - 9.2-10.3 HA THR 18 - HA VAL 63 far 0 70 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (3.83, 4.01, 62.85 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB2 SER 100 + HB3 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 104 - HB2 SER 103 far 0 72 0 - 4.6-4.9 HA GLN 133 - HB3 SER 138 far 0 80 0 - 7.8-8.2 HA ALA 104 - HB3 SER 100 far 0 98 0 - 8.6-9.5 HA LEU 66 - HA VAL 63 far 0 76 0 - 8.6-9.2 HA THR 110 - HB2 SER 103 far 0 60 0 - 9.1-10.1 HA GLN 133 - HB2 SER 138 far 0 80 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (4.01, 4.01, 62.85 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 SER 100 + HB3 SER 100 OK 100 100 - 100 HB2 SER 103 + HB2 SER 103 OK 76 76 - 100 HB3 SER 138 + HB3 SER 138 OK 70 70 - 100 HB2 SER 138 + HB2 SER 138 OK 70 70 - 100 HA VAL 63 + HA VAL 63 OK 68 68 - 100 Peak 3320 from cnoeabs.peaks (7.43, 4.21, 60.96 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HA ILE 101 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (4.21, 4.21, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + HA ILE 101 OK 100 100 - 100 HA PHE 45 + HA PHE 45 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 65 65 - 100 Peak 3322 from cnoeabs.peaks (1.90, 4.21, 60.96 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 48 + HA PHE 45 OK 33 65 60 85 3.1-4.5 3.8/6431=33...(10) HB2 MET 59 - HA ILE 101 far 0 87 0 - 6.0-8.7 HB2 PRO 118 - HA PHE 45 far 0 80 0 - 7.5-9.7 HB3 LYS 48 - HA PHE 43 far 0 45 0 - 8.2-8.8 HB2 PRO 118 - HA PHE 43 far 0 56 0 - 8.8-11.3 HB3 ARG 89 - HA ILE 101 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (0.88, 4.21, 60.96 ppm; 3.07 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-2.5 3337=100, 3340/3324=47...(38) QD1 ILE 101 + HA ILE 101 OK 75 100 75 100 3.5-3.8 2.1/3324=57, 3361=54...(33) QG1 VAL 53 - HA PHE 43 far 0 51 0 - 4.0-4.8 HB3 LEU 42 - HA PHE 43 far 0 66 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.1-7.1 HB3 LEU 42 - HA PHE 45 far 0 91 0 - 7.9-8.4 QG2 ILE 56 - HA PHE 43 far 0 62 0 - 8.5-9.4 QG1 VAL 53 - HA PHE 45 far 0 73 0 - 9.6-10.3 QD1 LEU 64 - HA ILE 101 far 0 76 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (1.23, 4.21, 60.96 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + HA ILE 101 OK 100 100 100 100 2.9-3.3 3345=100, 3340/3337=70...(27) QG2 THR 99 - HA ILE 101 far 0 63 0 - 6.5-7.1 QG2 THR 107 - HA ILE 101 far 0 97 0 - 6.9-7.5 HG3 LYS 61 - HA ILE 101 far 0 63 0 - 7.1-9.4 HB3 LEU 97 - HA ILE 101 far 0 68 0 - 7.2-7.7 HD3 LYS 123 - HA PHE 45 far 0 93 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (1.49, 4.21, 60.96 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.2-2.5 3353=100, 1.8/3324=79...(28) HB2 GLU 122 - HA PHE 45 far 0 82 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (0.89, 4.21, 60.96 ppm; 3.07 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-2.5 3337=100, 3340/3324=47...(38) * QD1 ILE 101 + HA ILE 101 OK 75 100 75 100 3.5-3.8 2.1/3324=57, 3361=54...(33) QG1 VAL 53 - HA PHE 43 far 0 56 0 - 4.0-4.8 HB3 LEU 42 - HA PHE 43 far 0 62 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.1-7.1 HB3 LEU 42 - HA PHE 45 far 0 86 0 - 7.9-8.4 QG2 ILE 56 - HA PHE 43 far 0 56 0 - 8.5-9.4 QG1 VAL 53 - HA PHE 45 far 0 80 0 - 9.6-10.3 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (8.24, 4.21, 60.96 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * H THR 102 + HA ILE 101 OK 100 100 100 100 2.1-2.2 3.6=100 H ALA 105 - HA ILE 101 far 0 97 0 - 7.0-7.3 H LEU 39 - HA PHE 43 far 0 43 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (7.43, 1.90, 37.21 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HB ILE 101 OK 100 100 100 100 2.4-2.5 7188=100, 3336/2.1=60...(27) Violated in 0 structures by 0.00 A. Peak 3329 from cnoeabs.peaks (4.21, 1.90, 37.21 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HB ILE 101 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 102 - HB ILE 101 far 0 100 0 - 5.5-5.7 HB THR 102 - HB ILE 101 far 0 83 0 - 5.7-6.9 HA LYS 93 - HB ILE 101 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (1.90, 1.90, 37.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 101 + HB ILE 101 OK 100 100 - 100 Peak 3331 from cnoeabs.peaks (0.88, 1.90, 37.21 ppm; 2.59 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-2.2 3362=80, 3361/3.0=25...(40) QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.0-5.2 QD1 LEU 64 - HB ILE 101 far 0 76 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 3332 from cnoeabs.peaks (1.23, 1.90, 37.21 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HB ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 LEU 97 - HB ILE 101 far 0 68 0 - 5.0-5.9 QG2 THR 107 - HB ILE 101 far 0 97 0 - 5.4-5.9 QG2 THR 99 - HB ILE 101 far 0 63 0 - 6.1-6.7 HG3 LYS 61 - HB ILE 101 far 0 63 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 3333 from cnoeabs.peaks (1.49, 1.90, 37.21 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HB ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 PRO 57 - HB ILE 101 far 0 63 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (0.89, 1.90, 37.21 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-2.2 3362=100, 3361/3.0=33...(42) QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.0-5.2 QD1 LEU 64 - HB ILE 101 far 0 68 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (8.24, 1.90, 37.21 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H THR 102 + HB ILE 101 OK 100 100 100 100 4.1-4.4 4.3=100 H ALA 105 + HB ILE 101 OK 97 97 100 100 4.5-5.1 3.7/9199=100...(7) Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (7.43, 0.88, 17.37 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + QG2 ILE 101 OK 100 100 100 100 3.7-3.8 4.0=85, 7188/2.1=85...(25) Violated in 0 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (4.21, 0.88, 17.37 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.4-2.5 3.2=72, 3324/3340=41...(40) HB THR 102 + QG2 ILE 101 OK 51 83 85 72 3.1-4.4 2.1/9191=26, 3.0/9189=25...(10) HA THR 102 - QG2 ILE 101 far 0 100 0 - 3.9-4.2 HA PHE 67 - QG2 ILE 56 far 0 36 0 - 8.3-9.4 HA PHE 43 - QG2 ILE 56 far 0 40 0 - 8.5-9.4 HA LYS 93 - QG2 ILE 101 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3338 from cnoeabs.peaks (1.90, 0.88, 17.37 ppm; 2.54 A): 1 out of 14 assignments used, quality = 1.00: * HB ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG2 ILE 101 far 4 87 5 - 2.6-5.6 HB3 GLN 111 - QG2 ILE 56 far 0 48 0 - 5.0-5.8 HB2 MET 59 - QG2 ILE 56 far 0 37 0 - 5.4-7.0 HG3 PRO 12 - QG2 ILE 56 far 0 32 0 - 7.1-17.4 HG2 PRO 12 - QG2 ILE 56 far 0 28 0 - 7.3-16.1 HB2 GLN 62 - QG2 ILE 56 far 0 28 0 - 7.6-8.4 HB3 LEU 69 - QG2 ILE 56 far 0 48 0 - 7.8-8.9 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 8.1-9.5 HB2 GLN 62 - QG2 ILE 101 far 0 71 0 - 8.4-9.1 HB3 GLN 111 - QG2 ILE 101 far 0 100 0 - 8.5-9.3 HB2 LYS 24 - QG2 ILE 56 far 0 49 0 - 8.9-10.7 QE MET 68 - QG2 ILE 56 far 0 47 0 - 9.3-9.9 HB2 ARG 144 - QG2 ILE 101 far 0 60 0 - 9.5-19.6 Violated in 0 structures by 0.00 A. Peak 3339 from cnoeabs.peaks (0.88, 0.88, 17.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 38 38 - 100 Peak 3340 from cnoeabs.peaks (1.23, 0.88, 17.37 ppm; 2.94 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-2.1 3.2=78, 3324/3337=46...(36) QG2 THR 107 - QG2 ILE 101 far 5 97 5 - 3.5-4.1 HB3 LEU 97 - QG2 ILE 101 far 0 68 0 - 5.4-6.4 QG2 THR 107 - QG2 ILE 56 far 0 44 0 - 5.6-6.5 HG3 LYS 61 - QG2 ILE 101 far 0 63 0 - 6.3-8.4 QG2 THR 99 - QG2 ILE 101 far 0 63 0 - 6.7-7.2 HG12 ILE 101 - QG2 ILE 56 far 0 49 0 - 9.3-10.4 HB3 LEU 97 - QG2 ILE 56 far 0 27 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3341 from cnoeabs.peaks (1.49, 0.88, 17.37 ppm; 3.20 A increased from 3.01 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.9-3.1 3.2=100 HG3 PRO 57 + QG2 ILE 56 OK 22 24 100 90 2.9-3.1 1.8/11020=44...(18) HG3 PRO 57 - QG2 ILE 101 far 0 63 0 - 7.6-8.8 HB3 LEU 29 - QG2 ILE 56 far 0 48 0 - 8.2-9.0 HD3 LYS 114 - QG2 ILE 56 far 0 48 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (0.89, 0.88, 17.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 34 34 - 100 Reference assignment not found: QD1 ILE 101 - QG2 ILE 101 Peak 3343 from cnoeabs.peaks (8.24, 0.88, 17.37 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * H THR 102 + QG2 ILE 101 OK 100 100 100 100 2.1-2.6 4.1=88, 3.6/3337=72...(11) H ALA 105 - QG2 ILE 101 far 0 97 0 - 4.6-5.0 H GLN 25 - QG2 ILE 56 far 0 22 0 - 6.6-7.5 H LEU 39 - QG2 ILE 56 far 0 26 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (7.43, 1.23, 26.96 ppm; 4.17 A increased from 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 101 + HG12 ILE 101 OK 100 100 100 100 3.8-4.0 7190=100, 7191/1.8=93...(23) H LEU 126 - HD3 LYS 123 far 0 39 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3345 from cnoeabs.peaks (4.21, 1.23, 26.96 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.9-3.3 3324=100, 3337/3340=72...(27) HB THR 102 - HG12 ILE 101 far 0 83 0 - 6.0-7.2 HA THR 102 - HG12 ILE 101 far 0 100 0 - 6.7-7.2 HA CYS 121 - HD3 LYS 123 far 0 41 0 - 7.8-9.7 HA PHE 45 - HD3 LYS 123 far 0 72 0 - 8.5-10.1 HA LYS 93 - HG12 ILE 101 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3346 from cnoeabs.peaks (1.90, 1.23, 26.96 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 59 - HG12 ILE 101 far 13 87 15 - 3.3-6.0 HB2 GLN 62 - HG12 ILE 101 far 0 71 0 - 7.8-8.6 HB2 PRO 118 - HD3 LYS 123 far 0 54 0 - 7.9-11.0 HB3 ARG 89 - HG12 ILE 101 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3347 from cnoeabs.peaks (0.88, 1.23, 26.96 ppm; 2.85 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.1 3340=100, 3337/3324=43...(34) QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 3.8-4.9 QD1 LEU 64 - HG12 ILE 101 far 0 76 0 - 7.5-8.4 HB3 LEU 42 - HD3 LYS 123 far 0 63 0 - 8.4-11.2 QG2 ILE 56 - HG12 ILE 101 far 0 89 0 - 9.3-10.4 QG1 VAL 63 - HG12 ILE 101 far 0 73 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (1.23, 1.23, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 101 + HG12 ILE 101 OK 100 100 - 100 HD3 LYS 123 + HD3 LYS 123 OK 66 66 - 100 Peak 3349 from cnoeabs.peaks (1.49, 1.23, 26.96 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 122 - HD3 LYS 123 far 3 55 5 - 2.7-6.5 HB2 LYS 123 - HD3 LYS 123 far 0 42 0 - 3.6-4.1 HG3 PRO 57 - HG12 ILE 101 far 0 63 0 - 9.2-10.7 HG LEU 126 - HD3 LYS 123 far 0 41 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (0.89, 1.23, 26.96 ppm; 2.85 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.1 3340=100, 3337/3324=43...(34) QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 3.8-4.9 QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 7.5-8.4 HB3 LEU 42 - HD3 LYS 123 far 0 59 0 - 8.4-11.2 QG2 ILE 56 - HG12 ILE 101 far 0 83 0 - 9.3-10.4 QG1 VAL 63 - HG12 ILE 101 far 0 81 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (7.43, 1.49, 26.96 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.4-2.7 7191=100, 7188/3.0=64...(22) Violated in 0 structures by 0.00 A. Peak 3353 from cnoeabs.peaks (4.21, 1.49, 26.96 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.2-2.5 3325=100, 3324/1.8=81...(28) HA THR 102 - HG13 ILE 101 far 0 100 0 - 6.4-6.7 HB THR 102 - HG13 ILE 101 far 0 83 0 - 6.5-7.4 HA LYS 93 - HG13 ILE 101 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3354 from cnoeabs.peaks (1.90, 1.49, 26.96 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 MET 59 - HG13 ILE 101 far 0 87 0 - 5.0-7.3 HB2 GLN 62 - HG13 ILE 101 far 0 71 0 - 8.2-9.2 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 3355 from cnoeabs.peaks (0.88, 1.49, 26.96 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.9-3.1 3.2=71, 3340/1.8=67...(31) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.5-5.6 QD1 LEU 64 - HG13 ILE 101 far 0 76 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (1.23, 1.49, 26.96 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 97 - HG13 ILE 101 far 0 68 0 - 5.1-5.9 QG2 THR 99 - HG13 ILE 101 far 0 63 0 - 5.8-6.7 HG3 LYS 61 - HG13 ILE 101 far 0 63 0 - 6.2-9.0 QG2 THR 107 - HG13 ILE 101 far 0 97 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 3357 from cnoeabs.peaks (1.49, 1.49, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HG13 ILE 101 OK 100 100 - 100 Peak 3358 from cnoeabs.peaks (0.89, 1.49, 26.96 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.9-3.1 3.2=71, 3340/1.8=67...(30) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.5-5.6 QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (7.43, 0.89, 13.44 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.2-3.0 7191/2.1=81...(30) Violated in 0 structures by 0.00 A. Peak 3361 from cnoeabs.peaks (4.21, 0.89, 13.44 ppm; 3.76 A increased from 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 3.5-3.8 3324/2.1=80, 3353/2.1=77...(35) HA LYS 93 - QD1 ILE 101 far 0 100 0 - 6.3-6.8 HB THR 102 - QD1 ILE 101 far 0 83 0 - 6.5-7.6 HA THR 102 - QD1 ILE 101 far 0 100 0 - 6.6-6.8 Violated in 3 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (1.90, 0.89, 13.44 ppm; 2.78 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.0-2.2 3.2=64, 3.0/3361=30...(43) HB2 MET 59 - QD1 ILE 101 far 4 87 5 - 3.0-4.8 HB2 GLN 62 - QD1 ILE 101 far 0 71 0 - 6.5-7.1 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 6.6-7.8 HB3 LYS 93 - QD1 ILE 101 far 0 97 0 - 7.3-8.0 HB3 GLN 111 - QD1 ILE 101 far 0 100 0 - 8.8-9.7 QE MET 68 - QD1 ILE 101 far 0 99 0 - 9.0-9.4 HG2 PRO 12 - QD1 ILE 101 far 0 71 0 - 9.1-14.3 HG3 PRO 12 - QD1 ILE 101 far 0 78 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3363 from cnoeabs.peaks (0.88, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Reference assignment not found: QG2 ILE 101 - QD1 ILE 101 Peak 3364 from cnoeabs.peaks (1.23, 0.89, 13.44 ppm; 2.61 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 97 + QD1 ILE 101 OK 57 68 100 83 2.6-3.1 1.8/10178=40...(13) QG2 THR 107 - QD1 ILE 101 far 0 97 0 - 4.6-5.2 QG2 THR 99 - QD1 ILE 101 far 0 63 0 - 4.7-5.4 HG3 LYS 61 - QD1 ILE 101 far 0 63 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 3365 from cnoeabs.peaks (1.49, 0.89, 13.44 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 57 - QD1 ILE 101 far 0 63 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Peak 3368 from cnoeabs.peaks (8.24, 4.21, 63.05 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H THR 102 + HA THR 102 OK 100 100 100 100 2.6-2.8 3.0=100 H ALA 105 - HA THR 102 far 0 97 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (4.21, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 102 + HA THR 102 OK 100 100 - 100 Peak 3370 from cnoeabs.peaks (4.23, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HA THR 102 + HA THR 102 OK 87 87 - 100 Reference assignment not found: HB THR 102 - HA THR 102 Peak 3371 from cnoeabs.peaks (1.27, 4.21, 63.05 ppm; 2.74 A): 1 out of 3 assignments used, quality = 0.74: * QG2 THR 102 + HA THR 102 OK 74 100 100 74 2.2-3.1 3.2=62, 9191/9189=15...(5) QB ALA 104 - HA THR 102 far 0 95 0 - 4.9-5.7 QG2 THR 99 - HA THR 102 far 0 98 0 - 8.4-9.0 Violated in 1 structures by 0.02 A. Peak 3372 from cnoeabs.peaks (8.40, 4.21, 63.05 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H SER 103 + HA THR 102 OK 100 100 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3373 from cnoeabs.peaks (8.24, 4.23, 69.08 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H THR 102 + HB THR 102 OK 100 100 100 100 2.5-3.1 3.9=100 H ALA 105 - HB THR 102 far 0 97 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3374 from cnoeabs.peaks (4.21, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HB THR 102 + HB THR 102 OK 87 87 - 100 Reference assignment not found: HA THR 102 - HB THR 102 Peak 3375 from cnoeabs.peaks (4.23, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 102 + HB THR 102 OK 100 100 - 100 Peak 3376 from cnoeabs.peaks (1.27, 4.23, 69.08 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 102 + HB THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 102 far 0 95 0 - 6.0-6.9 HG2 LYS 61 - HB THR 102 far 0 100 0 - 8.7-11.7 HG3 LYS 61 - HB THR 102 far 0 98 0 - 9.2-11.8 QG2 THR 99 - HB THR 102 far 0 98 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3377 from cnoeabs.peaks (8.40, 4.23, 69.08 ppm; 6.78 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + HB THR 102 OK 100 100 100 100 2.4-4.5 4.6=100 H LYS 61 - HB THR 102 far 0 68 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (8.24, 1.27, 22.25 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H THR 102 + QG2 THR 102 OK 100 100 100 100 1.9-3.8 4.0=100 H ALA 105 - QG2 THR 102 far 0 97 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 3379 from cnoeabs.peaks (4.21, 1.27, 22.25 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 102 + QG2 THR 102 OK 100 100 100 100 2.2-3.1 3371=100, 9189/9191=18...(5) HB THR 102 + QG2 THR 102 OK 87 87 100 100 2.1-2.1 2.1=100 HA ILE 101 - QG2 THR 102 far 5 100 5 - 3.4-5.5 HB THR 92 - QG2 THR 102 far 0 60 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3380 from cnoeabs.peaks (4.23, 1.27, 22.25 ppm; 2.61 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 102 + QG2 THR 102 OK 69 87 100 79 2.2-3.1 3371=70, 9189/9191=11...(5) HA ILE 101 - QG2 THR 102 far 0 83 0 - 3.4-5.5 HB THR 92 - QG2 THR 102 far 0 97 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (1.27, 1.27, 22.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 102 + QG2 THR 102 OK 100 100 - 100 Peak 3382 from cnoeabs.peaks (8.40, 1.27, 22.25 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + QG2 THR 102 OK 100 100 100 100 1.9-3.8 4.2=100 H LYS 61 - QG2 THR 102 far 0 68 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (8.40, 4.47, 57.87 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H SER 103 + HA SER 103 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3384 from cnoeabs.peaks (4.47, 4.47, 57.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 103 + HA SER 103 OK 100 100 - 100 HA ASP 41 + HA ASP 41 OK 67 67 - 100 Peak 3385 from cnoeabs.peaks (4.01, 4.47, 57.87 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 103 + HA SER 103 OK 100 100 100 100 2.6-3.0 3.0=100 HB THR 107 - HA SER 103 far 0 100 0 - 5.4-6.3 HA GLU 37 - HA ASP 41 far 0 67 0 - 5.4-5.7 HB3 SER 100 - HA SER 103 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (3.96, 4.47, 57.87 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.2-2.9 3.0=100 HA PHE 106 - HA SER 103 far 0 100 0 - 5.4-5.9 HA3 GLY 143 - HA SER 103 far 0 97 0 - 9.5-15.7 HA ALA 60 - HA SER 103 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (8.00, 4.47, 57.87 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 104 + HA SER 103 OK 100 100 100 100 2.6-3.0 3.6=100 H ARG 145 - HA SER 103 far 0 98 0 - 6.7-19.1 H GLN 47 - HA ASP 41 far 0 68 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 3388 from cnoeabs.peaks (8.40, 4.01, 62.40 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H SER 103 + HB2 SER 103 OK 100 100 100 100 3.4-4.0 4.1=100 H LYS 61 + HA VAL 63 OK 29 38 100 78 6.5-6.8 8322/8281=55...(5) H SER 103 - HB3 SER 100 far 0 76 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 3389 from cnoeabs.peaks (4.47, 4.01, 62.40 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * HA SER 103 + HB2 SER 103 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 137 - HB3 SER 138 far 0 49 0 - 5.5-5.7 HA ASP 137 - HB2 SER 138 far 0 49 0 - 6.4-6.6 HA ASP 13 - HA VAL 63 far 0 41 0 - 7.8-11.3 HA SER 103 - HB3 SER 100 far 0 76 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (4.01, 4.01, 62.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HB2 SER 103 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 76 76 - 100 HA VAL 63 + HA VAL 63 OK 57 57 - 100 HB3 SER 138 + HB3 SER 138 OK 43 43 - 100 HB2 SER 138 + HB2 SER 138 OK 43 43 - 100 Peak 3391 from cnoeabs.peaks (3.96, 4.01, 62.40 ppm; 2.85 A): 1 out of 7 assignments used, quality = 1.00: * HB3 SER 103 + HB2 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HB2 SER 103 far 0 100 0 - 4.8-5.3 HA ALA 60 - HB3 SER 100 far 0 74 0 - 7.8-9.8 HA ALA 60 - HA VAL 63 far 0 64 0 - 8.5-8.7 HA LEU 29 - HA VAL 63 far 0 46 0 - 9.4-10.2 HA ALA 60 - HB2 SER 103 far 0 99 0 - 9.5-11.3 HA3 GLY 143 - HB2 SER 138 far 0 46 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (8.00, 4.01, 62.40 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * H ALA 104 + HB2 SER 103 OK 100 100 100 100 4.0-4.4 4.6=100 H ARG 140 + HB2 SER 138 OK 49 49 100 100 5.2-5.9 3.6/10355=81...(15) H ARG 140 + HB3 SER 138 OK 49 49 100 100 5.1-5.7 7815/4.0=67, 9751/1.8=49...(16) H ALA 104 - HB3 SER 100 far 0 76 0 - 7.5-8.3 H ARG 145 - HB2 SER 103 far 0 98 0 - 8.6-19.6 Violated in 0 structures by 0.00 A. Peak 3393 from cnoeabs.peaks (8.40, 3.96, 62.40 ppm; 6.33 A): 1 out of 1 assignment used, quality = 1.00: * H SER 103 + HB3 SER 103 OK 100 100 100 100 2.6-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 3394 from cnoeabs.peaks (4.47, 3.96, 62.40 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + HB3 SER 103 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (4.01, 3.96, 62.40 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 103 + HB3 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB3 SER 103 far 0 100 0 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (3.96, 3.96, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 103 + HB3 SER 103 OK 100 100 - 100 Peak 3398 from cnoeabs.peaks (8.00, 3.84, 54.97 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 104 + HA ALA 104 OK 100 100 100 100 2.7-2.8 2.8=100 H VAL 73 - HA MET 68 far 0 86 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 3399 from cnoeabs.peaks (3.84, 3.84, 54.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HA ALA 104 OK 100 100 - 100 HA MET 68 + HA MET 68 OK 86 86 - 100 Peak 3400 from cnoeabs.peaks (1.28, 3.84, 54.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 104 + HA ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 102 - HA ALA 104 far 0 95 0 - 5.2-7.1 HB3 LEU 97 - HA ALA 104 far 0 73 0 - 5.4-6.9 QG2 THR 99 - HA ALA 104 far 0 78 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (8.25, 3.84, 54.97 ppm; 4.85 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 105 + HA ALA 104 OK 100 100 100 100 3.6-3.6 3.6=100 H THR 102 - HA ALA 104 far 14 97 15 - 5.4-6.1 H ASP 32 - HA MET 68 far 0 84 0 - 8.4-9.5 H LEU 39 - HA MET 68 far 0 72 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (8.15, 3.84, 54.97 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + HA ALA 104 OK 100 100 100 100 3.3-3.6 7247=100, 3454/3403=76...(15) Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (4.02, 3.84, 54.97 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 107 + HA ALA 104 OK 100 100 100 100 2.5-2.8 3453=99, 9203/2.1=50...(15) HB2 SER 103 - HA ALA 104 far 0 100 0 - 4.6-4.9 HA LEU 69 - HA MET 68 far 0 67 0 - 4.8-4.9 HB3 SER 100 - HA ALA 104 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (8.00, 1.28, 18.55 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 104 + QB ALA 104 OK 100 100 100 100 2.0-2.1 2.9=100 H ARG 145 - QB ALA 104 far 0 98 0 - 8.5-19.6 Violated in 0 structures by 0.00 A. Peak 3405 from cnoeabs.peaks (3.84, 1.28, 18.55 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 100 - QB ALA 104 far 0 98 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (1.28, 1.28, 18.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 104 + QB ALA 104 OK 100 100 - 100 Peak 3407 from cnoeabs.peaks (8.25, 1.28, 18.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + QB ALA 104 OK 100 100 100 100 2.0-2.3 7227=100, 7229/9222=49...(17) H THR 102 - QB ALA 104 far 0 97 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (8.25, 3.11, 55.10 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + HA ALA 105 OK 100 100 100 100 2.7-2.8 2.9=100 H THR 102 - HA ALA 105 far 0 97 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (3.11, 3.11, 55.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 105 + HA ALA 105 OK 100 100 - 100 Peak 3410 from cnoeabs.peaks (1.12, 3.11, 55.10 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + HA ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3411 from cnoeabs.peaks (7.70, 3.11, 55.10 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HA ALA 105 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (0.93, 3.11, 55.10 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 108 + HA ALA 105 OK 100 100 100 100 4.7-5.1 1.8/3414=89...(15) QG2 ILE 91 - HA ALA 105 far 0 100 0 - 6.3-6.7 HB2 LEU 64 - HA ALA 105 far 0 97 0 - 9.0-9.9 Violated in 4 structures by 0.01 A. Peak 3414 from cnoeabs.peaks (1.19, 3.11, 55.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 108 + HA ALA 105 OK 100 100 100 100 3.2-4.3 10398=71, 1.8/3413=69...(14) QD1 LEU 69 - HA ALA 105 far 0 83 0 - 6.1-6.4 HB2 LEU 72 - HA ALA 105 far 0 83 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3415 from cnoeabs.peaks (8.25, 1.12, 17.85 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 105 + QB ALA 105 OK 100 100 100 100 2.1-2.2 7229=100, 7235/7237=41...(10) H THR 102 - QB ALA 105 far 0 97 0 - 8.1-8.5 H GLY 143 - QB ALA 105 far 0 93 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (3.11, 1.12, 17.85 ppm; 2.64 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 105 + QB ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PHE 106 - QB ALA 105 far 0 93 0 - 4.0-5.0 HD2 ARG 109 - QB ALA 105 far 0 100 0 - 7.1-8.1 HD2 ARG 145 - QB ALA 105 far 0 99 0 - 7.2-19.9 HD3 ARG 145 - QB ALA 105 far 0 99 0 - 7.6-19.6 HA LEU 79 - QB ALA 105 far 0 92 0 - 8.6-9.1 HA VAL 80 - QB ALA 105 far 0 68 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3417 from cnoeabs.peaks (1.12, 1.12, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + QB ALA 105 OK 100 100 - 100 Peak 3418 from cnoeabs.peaks (7.70, 1.12, 17.85 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + QB ALA 105 OK 100 100 100 100 2.5-2.7 7237=100, 7235/7229=54...(17) Violated in 0 structures by 0.00 A. Peak 3419 from cnoeabs.peaks (7.70, 3.96, 60.28 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HA PHE 106 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (3.96, 3.96, 60.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 106 + HA PHE 106 OK 100 100 - 100 Peak 3421 from cnoeabs.peaks (2.95, 3.96, 60.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HA PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (3.12, 3.96, 60.28 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 105 - HA PHE 106 far 0 93 0 - 4.7-4.8 HD2 ARG 109 - HA PHE 106 far 0 97 0 - 5.5-6.6 HD3 ARG 145 - HA PHE 106 far 0 99 0 - 9.0-22.7 HD2 ARG 145 - HA PHE 106 far 0 99 0 - 9.8-23.4 Violated in 0 structures by 0.00 A. Peak 3423 from cnoeabs.peaks (7.14, 3.96, 60.28 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HA PHE 106 OK 100 100 100 100 2.5-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 3426 from cnoeabs.peaks (8.15, 3.96, 60.28 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + HA PHE 106 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (7.34, 3.96, 60.28 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HA PHE 106 OK 100 100 100 100 3.8-4.1 7281=100, 7293/3539=60...(14) Violated in 0 structures by 0.00 A. Peak 3428 from cnoeabs.peaks (1.38, 3.96, 60.28 ppm; 5.56 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 109 + HA PHE 106 OK 100 100 100 100 2.9-3.8 1.8/3539=97...(13) HG2 LYS 86 - HA PHE 106 far 0 97 0 - 8.0-10.8 HB VAL 82 - HA PHE 106 far 0 98 0 - 8.6-9.7 HD2 LYS 114 - HA PHE 106 far 0 65 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3429 from cnoeabs.peaks (1.72, 3.96, 60.28 ppm; 5.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HA PHE 106 OK 100 100 100 100 3.1-3.7 3539=100, 1.8/3428=84...(13) HG3 ARG 140 - HA PHE 106 far 0 87 0 - 6.5-10.6 HD2 LYS 86 - HA PHE 106 far 0 81 0 - 8.0-10.7 HB3 ARG 144 - HA PHE 106 far 0 99 0 - 8.1-18.2 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (7.70, 2.95, 38.76 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.2-2.5 7239=100, 3438/1.8=77...(12) H GLU 28 + HB3 TYR 27 OK 62 67 100 94 3.5-3.9 6104/1.8=52, 4.7=46...(8) H GLU 28 - HB3 PHE 67 far 0 77 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (3.96, 2.95, 38.76 ppm; 3.56 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 103 + HB2 PHE 106 OK 59 100 60 99 2.1-4.7 10145/1.8=57...(10) HA LEU 29 - HB3 PHE 67 far 0 62 0 - 5.2-6.1 HA LEU 29 - HB3 TYR 27 far 0 53 0 - 7.7-8.0 HA3 GLY 143 - HB2 PHE 106 far 0 93 0 - 8.0-14.2 HA LYS 86 - HB2 PHE 106 far 0 68 0 - 8.2-9.9 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 8.6-9.4 HA2 GLY 143 - HB2 PHE 106 far 0 71 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (2.95, 2.95, 38.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 106 + HB2 PHE 106 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 53 53 - 100 Peak 3433 from cnoeabs.peaks (3.12, 2.95, 38.76 ppm; 2.90 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 105 - HB2 PHE 106 far 0 93 0 - 5.6-5.8 HA LEU 39 - HB3 PHE 67 far 0 59 0 - 5.9-6.4 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 6.0-7.3 HD3 ARG 145 - HB2 PHE 106 far 0 99 0 - 8.2-22.3 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 8.2-9.1 HD2 ARG 145 - HB2 PHE 106 far 0 99 0 - 8.5-23.0 HA LEU 39 - HB3 TYR 27 far 0 50 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (7.14, 2.95, 38.76 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3437 from cnoeabs.peaks (8.15, 2.95, 38.76 ppm; 4.13 A increased from 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + HB2 PHE 106 OK 100 100 100 100 3.0-4.0 7252=100, 7244/7239=79...(13) Violated in 0 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (7.70, 3.12, 38.76 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.6-3.0 7239/1.8=84, 4.0=62...(11) Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (3.96, 3.12, 38.76 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 99 100 100 99 2.4-4.1 10145=60, 1.8/10147=49...(12) HA LYS 86 - HB3 PHE 106 far 0 68 0 - 8.3-10.4 HA3 GLY 143 - HB3 PHE 106 far 0 93 0 - 8.9-15.6 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (2.95, 3.12, 38.76 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HB3 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3441 from cnoeabs.peaks (3.12, 3.12, 38.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 106 + HB3 PHE 106 OK 100 100 - 100 Peak 3442 from cnoeabs.peaks (7.14, 3.12, 38.76 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.4-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3445 from cnoeabs.peaks (8.15, 3.12, 38.76 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + HB3 PHE 106 OK 100 100 100 100 2.9-4.3 7252/1.8=74...(14) Violated in 3 structures by 0.04 A. Peak 3446 from cnoeabs.peaks (8.15, 3.71, 66.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HA THR 107 OK 100 100 100 100 2.9-2.9 3.0=100 H TYR 115 - HA THR 107 far 0 57 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (3.71, 3.71, 66.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 107 + HA THR 107 OK 100 100 - 100 Peak 3448 from cnoeabs.peaks (4.02, 3.71, 66.06 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 107 + HA THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 103 + HA THR 107 OK 48 100 80 60 4.1-4.7 7258/3.0=31, 10352=24...(4) Violated in 0 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (1.22, 3.71, 66.06 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + HA THR 107 OK 100 100 100 100 2.3-2.5 3.2=100 HG12 ILE 101 - HA THR 107 far 0 97 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3450 from cnoeabs.peaks (8.51, 3.71, 66.06 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HA THR 107 OK 100 100 100 100 3.6-3.6 3.6=100 H GLN 111 + HA THR 107 OK 83 87 100 96 3.6-4.0 3.4/3451=52, 4.6/3452=49...(12) Violated in 0 structures by 0.00 A. Peak 3451 from cnoeabs.peaks (7.82, 3.71, 66.06 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: * H THR 110 + HA THR 107 OK 99 100 100 99 3.6-3.9 7314/3452=74...(10) Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (4.11, 3.71, 66.06 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 3.1-4.1 3593=100, 2.1/9241=59...(7) HA ARG 145 - HA THR 107 far 0 85 0 - 9.9-23.9 Violated in 1 structures by 0.00 A. Peak 3453 from cnoeabs.peaks (3.84, 4.02, 68.28 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HB THR 107 OK 100 100 100 100 2.5-2.8 3403=100, 11044/2.1=56...(15) HA THR 110 - HB THR 107 far 0 65 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 3454 from cnoeabs.peaks (8.15, 4.02, 68.28 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: * H THR 107 + HB THR 107 OK 99 100 100 99 2.3-2.6 4.1=70, 7259/2.1=59...(17) Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (3.71, 4.02, 68.28 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + HB THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 108 + HB THR 107 OK 89 97 95 96 4.0-4.5 2.8/3458=58, 3460/2.1=39...(10) Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (4.02, 4.02, 68.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 107 + HB THR 107 OK 100 100 - 100 Peak 3457 from cnoeabs.peaks (1.22, 4.02, 68.28 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + HB THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 101 - HB THR 107 far 0 97 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (8.51, 4.02, 68.28 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB THR 107 OK 100 100 100 100 2.2-2.6 7269=93, 3.2/3454=65...(14) H GLN 111 - HB THR 107 far 0 87 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 3459 from cnoeabs.peaks (8.15, 1.22, 21.95 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H THR 107 + QG2 THR 107 OK 100 100 100 100 3.7-3.8 4.0=100 H TYR 115 - QG2 THR 107 far 0 57 0 - 7.9-8.5 H HIS 14 - QG2 THR 107 far 0 96 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (3.71, 1.22, 21.95 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + QG2 THR 107 OK 100 100 100 100 2.3-2.5 3.2=100 HA LEU 108 + QG2 THR 107 OK 95 97 100 98 3.0-3.6 3502/9246=43...(17) HA ILE 91 - QG2 THR 107 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (4.02, 1.22, 21.95 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 107 + QG2 THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 103 - QG2 THR 107 far 0 100 0 - 4.8-5.2 HA VAL 63 - QG2 THR 107 far 0 98 0 - 6.6-7.8 HA LEU 69 - QG2 THR 107 far 0 85 0 - 8.3-9.3 HA MET 113 - QG2 THR 107 far 0 87 0 - 9.1-9.8 HA LYS 114 - QG2 THR 107 far 0 87 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3462 from cnoeabs.peaks (1.22, 1.22, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 107 + QG2 THR 107 OK 100 100 - 100 Peak 3463 from cnoeabs.peaks (8.51, 1.22, 21.95 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + QG2 THR 107 OK 100 100 100 100 2.8-3.4 7270=92, 3458/2.1=77...(17) H GLN 111 + QG2 THR 107 OK 85 87 100 98 3.4-3.8 4.7/9254=43...(15) Violated in 0 structures by 0.00 A. Peak 3464 from cnoeabs.peaks (8.51, 3.72, 57.78 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HA LEU 108 OK 100 100 100 100 2.8-2.8 2.8=100 H GLN 111 + HA LEU 108 OK 86 87 100 99 3.7-4.1 3.9/3474=53, 3.3/7353=52...(17) Violated in 0 structures by 0.00 A. Peak 3465 from cnoeabs.peaks (3.72, 3.72, 57.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 108 + HA LEU 108 OK 100 100 - 100 Peak 3466 from cnoeabs.peaks (0.93, 3.72, 57.78 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LEU 64 - HA LEU 108 far 0 97 0 - 5.1-5.7 QG2 ILE 91 - HA LEU 108 far 0 100 0 - 5.5-6.2 QG2 VAL 63 - HA LEU 108 far 0 100 0 - 8.8-9.1 QG1 VAL 53 - HA LEU 108 far 0 76 0 - 9.7-10.8 QD2 LEU 29 - HA LEU 108 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (1.19, 3.72, 57.78 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 108 + HA LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 73 83 95 93 3.7-4.3 2.1/10224=50...(15) QD1 LEU 26 - HA LEU 108 far 0 99 0 - 9.6-10.0 HB2 LEU 72 - HA LEU 108 far 0 83 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (1.61, 3.72, 57.78 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 108 + HA LEU 108 OK 100 100 100 100 2.9-3.6 3.7=100 HB3 LEU 64 - HA LEU 108 far 0 98 0 - 5.8-6.4 HG3 ARG 109 - HA LEU 108 far 0 60 0 - 7.1-7.9 HB2 LEU 97 - HA LEU 108 far 0 100 0 - 7.8-8.9 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (0.73, 3.72, 57.78 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-2.9 3502=100, 3503/3.0=67...(21) QD1 LEU 108 + HA LEU 108 OK 77 90 85 100 4.0-4.1 2.1/3502=78, 3.8=72...(20) QG2 VAL 73 - HA LEU 108 far 0 71 0 - 5.4-6.1 QD2 LEU 87 - HA LEU 108 far 0 81 0 - 8.7-12.1 QD1 ILE 136 - HA LEU 108 far 0 68 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3470 from cnoeabs.peaks (0.75, 3.72, 57.78 ppm; 3.39 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 108 + HA LEU 108 OK 90 90 100 100 2.3-2.9 3502=85, 3503/3.0=56...(21) * QD1 LEU 108 + HA LEU 108 OK 75 100 75 100 4.0-4.1 2.1/3502=78, 3.8=71...(20) QG2 VAL 73 - HA LEU 108 far 0 98 0 - 5.4-6.1 QD1 ILE 136 - HA LEU 108 far 0 97 0 - 9.4-9.9 QD2 LEU 72 - HA LEU 108 far 0 92 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (7.34, 3.72, 57.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HA LEU 108 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3472 from cnoeabs.peaks (8.53, 3.72, 57.78 ppm; 5.32 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA LEU 108 OK 100 100 100 100 3.7-4.1 3.9/3474=70, 3.3/7353=70...(17) H LEU 108 + HA LEU 108 OK 87 87 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (2.00, 3.72, 57.78 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HA LEU 108 OK 98 100 100 98 2.5-3.0 1.8/3474=69...(13) QE MET 59 + HA LEU 108 OK 94 99 100 96 2.2-4.1 10403=44, 10409/8369=42...(11) QE MET 113 - HA LEU 108 far 0 100 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 3474 from cnoeabs.peaks (1.90, 3.72, 57.78 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.98: * HB3 GLN 111 + HA LEU 108 OK 98 100 100 98 4.1-4.7 3.0/10220=57...(13) HB2 MET 59 - HA LEU 108 far 0 81 0 - 5.6-7.0 HB3 LEU 69 - HA LEU 108 far 0 99 0 - 6.1-6.6 HB ILE 101 - HA LEU 108 far 0 100 0 - 8.1-9.0 HG13 ILE 83 - HA LEU 108 far 0 90 0 - 8.4-9.4 QE MET 68 - HA LEU 108 far 0 98 0 - 9.8-10.5 Violated in 4 structures by 0.02 A. Peak 3476 from cnoeabs.peaks (8.51, 0.93, 41.53 ppm; 5.30 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB2 LEU 108 OK 100 100 100 100 3.2-3.6 3.6=100 H GLN 111 + HB2 LEU 108 OK 57 87 70 93 5.7-6.1 ~7353=40, 3464/3.0=38...(8) Violated in 0 structures by 0.00 A. Peak 3477 from cnoeabs.peaks (3.72, 0.93, 41.53 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.2-2.4 3.0=100 HA THR 107 - HB2 LEU 108 far 0 97 0 - 6.4-6.6 HA ILE 91 - HB2 LEU 108 far 0 83 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 3478 from cnoeabs.peaks (0.93, 0.93, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 108 + HB2 LEU 108 OK 100 100 - 100 Peak 3479 from cnoeabs.peaks (1.19, 0.93, 41.53 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB2 LEU 108 OK 81 83 100 98 2.3-2.9 3504/3503=36, ~8477=36...(20) HB2 LEU 72 - HB2 LEU 108 far 0 83 0 - 7.5-8.4 HG2 LYS 76 - HB2 LEU 108 far 0 78 0 - 9.2-10.2 QD1 LEU 26 - HB2 LEU 108 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3480 from cnoeabs.peaks (1.61, 0.93, 41.53 ppm; 5.10 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HB2 LEU 108 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 64 - HB2 LEU 108 far 0 98 0 - 6.5-8.0 HG3 ARG 109 - HB2 LEU 108 far 0 60 0 - 6.8-8.2 HB2 LEU 97 - HB2 LEU 108 far 0 100 0 - 7.2-8.6 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 7.5-9.1 HB2 LEU 87 - HB2 LEU 108 far 0 99 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 3481 from cnoeabs.peaks (0.73, 0.93, 41.53 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.0-2.2 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 90 90 100 100 2.5-2.7 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 45 71 100 64 3.9-4.8 8595/9894=23...(8) QD2 LEU 87 - HB2 LEU 108 far 0 81 0 - 6.8-10.3 QD1 LEU 72 - HB2 LEU 108 far 0 65 0 - 8.8-9.4 QD1 LEU 87 - HB2 LEU 108 far 0 78 0 - 9.3-10.2 QD1 ILE 136 - HB2 LEU 108 far 0 68 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3482 from cnoeabs.peaks (0.75, 0.93, 41.53 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.5-2.7 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 90 90 100 100 2.0-2.2 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 70 98 95 76 3.9-4.8 8595/9894=35...(8) QD2 LEU 72 - HB2 LEU 108 far 0 92 0 - 7.9-8.5 QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 8.8-9.4 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (8.51, 1.19, 41.53 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.7-3.3 3.6=100 H GLN 111 + HB3 LEU 108 OK 54 87 65 95 5.8-6.0 ~7353=41, 3464/3.0=38...(10) Violated in 0 structures by 0.00 A. Peak 3486 from cnoeabs.peaks (3.72, 1.19, 41.53 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 HA THR 107 - HB3 LEU 108 far 0 97 0 - 5.9-6.4 HA ILE 91 - HB3 LEU 108 far 0 83 0 - 7.0-7.9 HA ILE 136 - HB3 LEU 108 far 0 93 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (0.93, 1.19, 41.53 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 91 - HB3 LEU 108 far 5 100 5 - 4.0-5.0 HB2 LEU 64 - HB3 LEU 108 far 0 97 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 3488 from cnoeabs.peaks (1.19, 1.19, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 108 + HB3 LEU 108 OK 100 100 - 100 Peak 3489 from cnoeabs.peaks (1.61, 1.19, 41.53 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.6-2.7 3.0=100 HG3 ARG 109 - HB3 LEU 108 far 0 60 0 - 5.9-6.6 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 7.8-9.2 HB3 LEU 64 - HB3 LEU 108 far 0 98 0 - 8.1-9.1 HB2 LEU 97 - HB3 LEU 108 far 0 100 0 - 8.3-8.9 HB2 LEU 87 - HB3 LEU 108 far 0 99 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3490 from cnoeabs.peaks (0.73, 1.19, 41.53 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 90 90 100 100 1.9-2.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 33 71 95 49 4.1-5.0 3481/1.8=20...(6) QD2 LEU 87 - HB3 LEU 108 far 0 81 0 - 6.3-9.6 QD1 ILE 136 - HB3 LEU 108 far 0 68 0 - 8.6-9.1 QD1 LEU 87 - HB3 LEU 108 far 0 78 0 - 8.8-9.5 QD1 LEU 72 - HB3 LEU 108 far 0 65 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (0.75, 1.19, 41.53 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.9-2.2 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 90 90 100 100 3.1-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 21 98 40 54 4.1-5.0 3482/1.8=21...(6) QD2 LEU 72 - HB3 LEU 108 far 0 92 0 - 8.3-9.4 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 8.6-9.1 QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3492 from cnoeabs.peaks (7.34, 1.19, 41.53 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HB3 LEU 108 OK 100 100 100 100 2.3-2.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 3493 from cnoeabs.peaks (8.51, 1.61, 26.57 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 108 + HG LEU 108 OK 100 100 100 100 1.7-1.9 3501/2.1=73, 3509/2.1=72...(20) H LYS 48 + HG3 ARG 49 OK 44 92 55 88 3.3-6.5 6453/1274=43...(13) H MET 46 - HG3 ARG 49 poor 11 55 20 - 4.5-6.9 H GLN 111 - HG LEU 108 far 0 87 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (3.72, 1.61, 26.57 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.9-3.6 3.7=100 HA THR 107 + HG LEU 108 OK 97 97 100 100 5.1-5.3 3.0/9248=59, 3.0/9239=56...(16) HA ILE 91 - HG LEU 108 far 0 83 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (0.93, 1.61, 26.57 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 91 - HG LEU 108 far 0 100 0 - 5.5-6.1 HB2 LEU 64 - HG LEU 108 far 0 97 0 - 5.6-7.3 QG1 VAL 53 - HG3 ARG 49 far 0 65 0 - 9.3-10.8 QG2 VAL 63 - HG LEU 108 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3496 from cnoeabs.peaks (1.19, 1.61, 26.57 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.6-2.7 3.0=100 QD1 LEU 69 + HG LEU 108 OK 44 83 55 96 4.1-4.7 ~8477=45, ~8477=44...(13) HB2 LEU 72 - HG LEU 108 far 0 83 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3497 from cnoeabs.peaks (1.61, 1.61, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 108 + HG LEU 108 OK 100 100 - 100 HG3 ARG 49 + HG3 ARG 49 OK 90 90 - 100 Peak 3498 from cnoeabs.peaks (0.73, 1.61, 26.57 ppm; 2.86 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 108 + HG LEU 108 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 71 0 - 6.1-6.6 QD2 LEU 87 - HG LEU 108 far 0 81 0 - 7.1-10.8 QD1 ILE 136 - HG LEU 108 far 0 68 0 - 9.7-11.0 QD1 LEU 87 - HG LEU 108 far 0 78 0 - 9.8-10.9 QD1 LEU 72 - HG LEU 108 far 0 65 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (0.75, 1.61, 26.57 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 + HG LEU 108 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 98 0 - 6.1-6.6 QD2 LEU 72 - HG LEU 108 far 0 92 0 - 9.2-9.9 QD1 ILE 136 - HG LEU 108 far 0 97 0 - 9.7-11.0 QD1 LEU 72 - HG LEU 108 far 0 97 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3500 from cnoeabs.peaks (7.34, 1.61, 26.57 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + HG LEU 108 OK 100 100 100 100 2.7-4.1 7290/2.1=97, 7287/3.0=92...(9) QD PHE 43 - HG3 ARG 49 far 0 90 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (8.51, 0.73, 23.80 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + QD2 LEU 108 OK 100 100 100 100 1.8-3.5 2.8/3502=79, 3509/2.1=70...(20) H GLN 111 - QD2 LEU 108 far 0 87 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 3502 from cnoeabs.peaks (3.72, 0.73, 23.80 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.3-2.9 3.0/3503=50, 4.0=39...(21) HA THR 107 - QD2 LEU 108 far 0 97 0 - 4.6-6.0 HA ILE 91 - QD2 LEU 108 far 0 83 0 - 5.0-6.5 Violated in 1 structures by 0.00 A. Peak 3503 from cnoeabs.peaks (0.93, 0.73, 23.80 ppm; 2.61 A): 1 out of 7 assignments used, quality = 0.98: * HB2 LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.0-2.2 3.2=56, 3511/2.1=52...(23) QG2 ILE 91 - QD2 LEU 108 far 10 100 10 - 3.1-4.7 HB2 LEU 64 - QD2 LEU 108 far 0 97 0 - 3.4-4.4 QG2 VAL 63 - QD2 LEU 108 far 0 100 0 - 6.7-7.8 QD2 LEU 29 - QD2 LEU 108 far 0 93 0 - 7.2-8.3 QG1 VAL 63 - QD2 LEU 108 far 0 78 0 - 8.2-8.9 QG1 VAL 53 - QD2 LEU 108 far 0 76 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (1.19, 0.73, 23.80 ppm; 2.80 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 108 + QD2 LEU 108 OK 99 100 100 99 3.1-3.2 1.8/3503=71, 3.2=70...(20) QD1 LEU 69 + QD2 LEU 108 OK 74 83 100 89 1.7-3.2 2.1/8477=49, 8473=29...(17) HB2 LEU 72 - QD2 LEU 108 far 0 83 0 - 6.3-7.9 QD1 LEU 26 - QD2 LEU 108 far 0 99 0 - 8.0-9.2 HG2 LYS 76 - QD2 LEU 108 far 0 78 0 - 8.3-9.7 HG12 ILE 56 - QD2 LEU 108 far 0 92 0 - 9.1-11.3 HG13 ILE 56 - QD2 LEU 108 far 0 93 0 - 9.4-11.7 Violated in 1 structures by 0.00 A. Peak 3505 from cnoeabs.peaks (1.61, 0.73, 23.80 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + QD2 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 - QD2 LEU 108 far 0 100 0 - 4.2-4.9 HB3 LEU 64 - QD2 LEU 108 far 0 98 0 - 4.5-5.5 HG3 ARG 109 - QD2 LEU 108 far 0 60 0 - 7.6-8.4 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 8.3-9.7 HB2 LEU 87 - QD2 LEU 108 far 0 99 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 3506 from cnoeabs.peaks (0.73, 0.73, 23.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 108 + QD2 LEU 108 OK 100 100 - 100 Peak 3507 from cnoeabs.peaks (0.75, 0.73, 23.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 108 + QD2 LEU 108 OK 90 90 - 100 Reference assignment not found: QD1 LEU 108 - QD2 LEU 108 Peak 3509 from cnoeabs.peaks (8.51, 0.75, 26.39 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 108 + QD1 LEU 108 OK 100 100 100 100 3.0-3.4 4.4=72, 3501/2.1=71...(21) H GLN 111 - QD1 LEU 108 far 0 87 0 - 6.6-7.0 H VAL 80 - QD1 LEU 108 far 0 83 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (3.72, 0.75, 26.39 ppm; 3.55 A increased from 3.34 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 108 + QD1 LEU 108 OK 100 100 100 100 4.0-4.1 3502/2.1=83, 3.8=82...(20) HA ILE 91 + QD1 LEU 72 OK 66 68 100 97 3.2-3.4 8962=42, 2987/8541=37...(23) HA ILE 91 - QD1 LEU 108 far 0 83 0 - 4.8-5.2 HA THR 107 - QD1 LEU 108 far 0 97 0 - 5.9-6.3 HB THR 74 - QD1 LEU 72 far 0 87 0 - 7.5-7.7 HA ILE 136 - QD1 LEU 108 far 0 93 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (0.93, 0.75, 26.39 ppm; 2.81 A increased from 2.65 A): 1 out of 8 assignments used, quality = 0.99: * HB2 LEU 108 + QD1 LEU 108 OK 99 100 100 99 2.5-2.7 3.2=69, 3503/2.1=65...(26) QG2 ILE 91 - QD1 LEU 108 far 5 100 5 - 3.2-3.7 QG2 ILE 91 - QD1 LEU 72 far 0 89 0 - 3.8-4.1 HB2 LEU 64 - QD1 LEU 108 far 0 97 0 - 5.8-6.7 QG2 VAL 63 - QD1 LEU 108 far 0 100 0 - 8.8-9.2 HB2 LEU 108 - QD1 LEU 72 far 0 89 0 - 8.8-9.4 QD2 LEU 29 - QD1 LEU 108 far 0 93 0 - 8.9-9.6 QD2 LEU 29 - QD1 LEU 72 far 0 78 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 3512 from cnoeabs.peaks (1.19, 0.75, 26.39 ppm; 2.97 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 100 100 100 100 1.9-2.2 3.2=81, 1.8/3511=72...(22) QD1 LEU 69 + QD1 LEU 108 OK 78 83 100 94 2.8-3.4 ~8477=29, ~8477=29...(20) HB2 LEU 72 + QD1 LEU 72 OK 67 68 100 100 2.4-2.5 3.1=84, 2143/2.1=31...(36) HG2 LYS 76 + QD1 LEU 72 OK 40 63 95 67 3.1-3.6 6814/8648=18...(12) QD1 LEU 69 - QD1 LEU 72 far 0 68 0 - 5.8-6.0 HB2 LEU 72 - QD1 LEU 108 far 0 83 0 - 5.9-6.4 HG2 LYS 76 - QD1 LEU 108 far 0 78 0 - 7.3-8.2 HB3 LEU 108 - QD1 LEU 72 far 0 89 0 - 9.0-9.7 QD1 LEU 26 - QD1 LEU 108 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (1.61, 0.75, 26.39 ppm; 2.90 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 - QD1 LEU 108 far 0 100 0 - 5.2-5.6 HB2 LEU 87 - QD1 LEU 72 far 0 85 0 - 6.2-8.0 HG3 ARG 109 - QD1 LEU 108 far 0 60 0 - 6.4-7.2 HB2 LEU 87 - QD1 LEU 108 far 0 99 0 - 6.4-8.2 HB3 LEU 64 - QD1 LEU 108 far 0 98 0 - 7.0-8.0 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 8.1-9.1 HG LEU 108 - QD1 LEU 72 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3514 from cnoeabs.peaks (0.73, 0.75, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QD1 LEU 108 + QD1 LEU 108 OK 90 90 - 100 QD1 LEU 72 + QD1 LEU 72 OK 52 52 - 100 Reference assignment not found: QD2 LEU 108 - QD1 LEU 108 Peak 3515 from cnoeabs.peaks (0.75, 0.75, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 108 + QD1 LEU 108 OK 100 100 - 100 QD1 LEU 72 + QD1 LEU 72 OK 82 82 - 100 Peak 3517 from cnoeabs.peaks (7.34, 3.61, 60.23 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + HA ARG 109 OK 100 100 100 100 2.7-2.8 2.9=100 H GLU 81 - HA ARG 109 far 0 93 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (3.61, 3.61, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HA ARG 109 OK 100 100 - 100 Peak 3519 from cnoeabs.peaks (1.38, 3.61, 60.23 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 82 - HA ARG 109 far 0 98 0 - 5.1-5.9 HG LEU 132 - HA ARG 109 far 0 100 0 - 7.5-8.3 HG LEU 116 - HA ARG 109 far 0 78 0 - 7.9-9.3 HD2 LYS 114 - HA ARG 109 far 0 65 0 - 8.2-10.8 HB2 LEU 69 - HA ARG 109 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (1.72, 3.61, 60.23 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 8.6-11.8 HB3 GLU 81 - HA ARG 109 far 0 100 0 - 9.6-10.4 HB2 GLU 81 - HA ARG 109 far 0 89 0 - 9.6-10.7 HG3 ARG 140 - HA ARG 109 far 0 87 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (1.56, 3.61, 60.23 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.2-2.8 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-3.7 3.9=100 HB3 LEU 79 - HA ARG 109 far 0 95 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 3522 from cnoeabs.peaks (1.58, 3.61, 60.23 ppm; 4.27 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.3-3.7 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.2-2.8 3.9=100 HG LEU 108 - HA ARG 109 far 0 60 0 - 5.1-6.4 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 5.3-6.8 HB3 LEU 79 - HA ARG 109 far 0 60 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 3523 from cnoeabs.peaks (3.11, 3.61, 60.23 ppm; 5.82 A): 3 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.9-4.5 5.2=100 HA ALA 105 + HA ARG 109 OK 97 100 100 98 5.9-6.4 7296/2.9=88, ~10207=64...(5) HA LEU 79 + HA ARG 109 OK 95 97 100 98 5.0-6.1 4.0/9271=87, 3.8/8728=71...(6) HA VAL 80 - HA ARG 109 far 0 78 0 - 6.5-7.4 HB3 PHE 106 - HA ARG 109 far 0 97 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (3.30, 3.61, 60.23 ppm; 6.05 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.9-4.7 5.2=100 HB2 TRP 88 + HA ARG 109 OK 29 100 30 98 6.1-7.4 5.3/10531=56...(10) Violated in 0 structures by 0.00 A. Peak 3525 from cnoeabs.peaks (7.82, 3.61, 60.23 ppm; 5.42 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + HA ARG 109 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 135 - HA ARG 109 far 0 60 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (9.19, 3.61, 60.23 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA ARG 109 OK 100 100 100 100 3.9-4.6 7354=100, 7317/3.6=64...(14) Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (3.25, 3.61, 60.23 ppm; 5.82 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA ARG 109 OK 100 100 100 100 3.6-4.8 7366/7354=84...(7) Violated in 0 structures by 0.00 A. Peak 3528 from cnoeabs.peaks (3.41, 3.61, 60.23 ppm; 5.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA ARG 109 OK 100 100 100 100 2.7-3.4 1.8/3527=86...(9) Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (3.96, 1.38, 29.64 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 2.9-3.8 3428=100, 3539/1.8=100...(13) HA LYS 86 + HB VAL 82 OK 32 32 100 100 5.7-6.1 8825/2.1=99...(10) HA LYS 86 - HB2 ARG 109 far 7 68 10 - 6.9-8.8 HB3 SER 103 - HB2 ARG 109 far 0 100 0 - 7.9-9.7 HA PHE 106 - HB VAL 82 far 0 58 0 - 8.6-9.7 HB3 SER 127 - HB VAL 82 far 0 28 0 - 8.7-9.8 HA GLU 75 - HB VAL 82 far 0 43 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (7.34, 1.38, 29.64 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.4-3.1 7292=100, 7293/1.8=85...(13) H GLU 81 - HB VAL 82 far 0 49 0 - 4.9-5.1 H ARG 109 - HB VAL 82 far 0 58 0 - 6.6-7.3 H GLY 77 - HB VAL 82 far 0 47 0 - 6.7-7.3 H GLU 81 - HB2 ARG 109 far 0 93 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3531 from cnoeabs.peaks (3.61, 1.38, 29.64 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 109 - HB VAL 82 far 3 58 5 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 3532 from cnoeabs.peaks (1.38, 1.38, 29.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 109 + HB2 ARG 109 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 54 54 - 100 Peak 3533 from cnoeabs.peaks (1.72, 1.38, 29.64 ppm; 3.35 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB VAL 82 far 0 56 0 - 4.7-4.8 HB2 GLU 81 - HB VAL 82 far 0 45 0 - 5.4-5.6 HB3 ARG 109 - HB VAL 82 far 0 58 0 - 5.7-7.8 HB2 LYS 85 - HB VAL 82 far 0 38 0 - 5.8-7.2 HD2 LYS 86 - HB VAL 82 far 0 40 0 - 7.1-8.7 HG3 ARG 140 - HB2 ARG 109 far 0 87 0 - 7.4-10.7 HD2 LYS 86 - HB2 ARG 109 far 0 81 0 - 7.7-11.5 HG3 ARG 89 - HB VAL 82 far 0 57 0 - 8.9-11.5 HB3 ARG 144 - HB2 ARG 109 far 0 99 0 - 9.8-20.9 HG3 ARG 89 - HB2 ARG 109 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3534 from cnoeabs.peaks (1.56, 1.38, 29.64 ppm; 4.57 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.3-2.7 2.8=100 HG2 ARG 109 - HB VAL 82 far 6 58 10 - 4.8-6.2 HG3 ARG 109 - HB VAL 82 far 0 47 0 - 5.8-7.0 HB3 LEU 79 - HB VAL 82 far 0 50 0 - 5.9-6.0 HD2 LYS 85 - HB VAL 82 far 0 57 0 - 6.7-7.3 HD3 LYS 85 - HB VAL 82 far 0 51 0 - 7.3-8.4 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 8.1-9.9 HB2 LEU 126 - HB VAL 82 far 0 56 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (1.58, 1.38, 29.64 ppm; 4.43 A): 2 out of 13 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-2.7 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.5-3.0 2.8=100 HG2 ARG 109 - HB VAL 82 far 2 47 5 - 4.8-6.2 HG LEU 108 - HB2 ARG 109 far 0 60 0 - 5.2-7.0 HB2 LEU 79 - HB VAL 82 far 0 45 0 - 5.4-5.8 HG3 ARG 109 - HB VAL 82 far 0 58 0 - 5.8-7.0 HB3 LEU 79 - HB VAL 82 far 0 28 0 - 5.9-6.0 HD2 LYS 85 - HB VAL 82 far 0 51 0 - 6.7-7.3 HD3 LYS 85 - HB VAL 82 far 0 57 0 - 7.3-8.4 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 7.7-9.6 HG LEU 108 - HB VAL 82 far 0 28 0 - 7.8-9.1 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 8.1-9.9 HB2 LEU 126 - HB VAL 82 far 0 53 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (3.11, 1.38, 29.64 ppm; 4.26 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.8-4.2 3.6=100 HA LEU 79 + HB VAL 82 OK 52 52 100 100 3.2-3.4 2364=92, 10006/2.1=78...(13) HA ALA 105 - HB2 ARG 109 far 5 100 5 - 4.7-6.3 HB3 PHE 106 - HB2 ARG 109 far 0 97 0 - 5.2-6.6 HA VAL 80 - HB VAL 82 far 0 38 0 - 5.3-5.5 HA LEU 79 - HB2 ARG 109 far 0 97 0 - 6.9-8.9 HD2 ARG 109 - HB VAL 82 far 0 58 0 - 6.9-8.5 HA VAL 80 - HB2 ARG 109 far 0 78 0 - 7.2-8.9 HA ALA 105 - HB VAL 82 far 0 57 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 3537 from cnoeabs.peaks (3.30, 1.38, 29.64 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-3.8 3.6=100 HB2 TRP 88 + HB2 ARG 109 OK 82 100 85 96 5.7-7.6 7297/7292=44...(9) HB2 TRP 88 + HB VAL 82 OK 57 57 100 100 6.2-6.7 ~8826=87, ~8931=86...(15) HD3 ARG 109 - HB VAL 82 poor 12 58 20 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (7.82, 1.38, 29.64 ppm; 5.83 A): 1 out of 4 assignments used, quality = 1.00: * H THR 110 + HB2 ARG 109 OK 100 100 100 100 2.1-3.8 4.6=100 H THR 110 - HB VAL 82 far 0 58 0 - 8.6-9.3 H ALA 135 - HB2 ARG 109 far 0 60 0 - 9.4-10.3 H ALA 135 - HB VAL 82 far 0 28 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (3.96, 1.72, 29.64 ppm; 4.62 A): 1 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 3.1-3.7 3429=73, 7281/7293=65...(12) HA LYS 48 - HB2 ARG 49 far 0 38 0 - 5.5-6.5 HA LYS 86 - HB3 ARG 109 far 0 68 0 - 6.1-8.4 HB3 SER 127 - HB3 GLU 81 far 0 32 0 - 6.6-7.9 HA GLU 75 - HB3 GLU 81 far 0 48 0 - 7.9-8.1 HA LYS 86 - HB3 GLU 81 far 0 37 0 - 8.0-8.3 HA GLU 75 - HB2 GLU 81 far 0 29 0 - 8.1-8.5 HB3 SER 103 - HB3 ARG 109 far 0 100 0 - 8.4-9.9 HA LYS 86 - HB2 GLU 81 far 0 21 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (7.34, 1.72, 29.64 ppm; 4.68 A): 5 out of 7 assignments used, quality = 1.00: * H ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.1-2.7 4.0=100 H GLU 81 + HB3 GLU 81 OK 55 55 100 100 3.2-3.3 4.0=100 H GLY 77 + HB3 GLU 81 OK 53 53 100 100 4.0-4.3 11402/10061=41, ~8768=40...(33) H GLU 81 + HB2 GLU 81 OK 33 33 100 100 2.1-2.1 4.0=100 H GLY 77 + HB2 GLU 81 OK 31 31 100 100 4.1-4.6 ~8768=40, ~8773=39...(31) QD PHE 43 - HB2 ARG 49 far 0 38 0 - 8.9-10.9 H GLU 81 - HB3 ARG 109 far 0 93 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3541 from cnoeabs.peaks (3.61, 1.72, 29.64 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 109 - HB3 GLU 81 far 0 65 0 - 9.6-10.4 HA ARG 109 - HB2 GLU 81 far 0 39 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3542 from cnoeabs.peaks (1.38, 1.72, 29.64 ppm; 3.03 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 + HB2 ARG 49 OK 38 38 100 100 2.2-2.5 3.0=100 HB VAL 82 - HB3 GLU 81 far 0 61 0 - 4.7-4.8 HB VAL 82 - HB2 GLU 81 far 0 37 0 - 5.4-5.6 HB VAL 82 - HB3 ARG 109 far 0 98 0 - 5.7-7.8 HG LEU 132 - HB3 ARG 109 far 0 100 0 - 8.1-9.1 HD2 LYS 114 - HB3 ARG 109 far 0 65 0 - 8.1-12.0 HG2 LYS 86 - HB3 ARG 109 far 0 97 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (1.72, 1.72, 29.64 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 109 + HB3 ARG 109 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 63 63 - 100 HB2 GLU 81 + HB2 GLU 81 OK 30 30 - 100 HB2 ARG 49 + HB2 ARG 49 OK 28 28 - 100 Peak 3544 from cnoeabs.peaks (1.56, 1.72, 29.64 ppm; 4.31 A): 3 out of 15 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 64 64 100 100 3.3-4.3 8786/3.0=38, 3.0/2617=37...(29) HB2 LEU 126 - HB2 GLU 81 poor 19 38 50 - 4.7-5.4 HD2 LYS 85 - HB2 GLU 81 poor 12 39 30 - 4.4-5.9 HD3 LYS 85 - HB3 GLU 81 far 9 58 15 - 3.5-5.5 HD3 LYS 85 - HB2 GLU 81 far 2 35 5 - 4.7-6.9 HB2 LEU 126 - HB3 GLU 81 far 0 63 0 - 6.0-6.9 HB3 LEU 79 - HB2 GLU 81 far 0 34 0 - 6.1-6.4 HB3 LEU 79 - HB3 GLU 81 far 0 56 0 - 7.1-7.4 HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 7.9-9.1 HG2 ARG 109 - HB3 GLU 81 far 0 65 0 - 8.8-10.1 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 8.9-10.3 HG3 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.6-10.8 HG3 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3545 from cnoeabs.peaks (1.58, 1.72, 29.64 ppm; 4.37 A): 3 out of 19 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 58 58 100 100 3.3-4.3 3.0/2617=38, ~8779=32...(29) HB2 LEU 126 - HB2 GLU 81 poor 18 36 50 - 4.7-5.4 HD3 LYS 85 - HB3 GLU 81 poor 13 64 20 - 3.5-5.5 HG3 LYS 48 - HB2 ARG 49 poor 11 24 45 - 3.2-8.2 HD2 LYS 85 - HB2 GLU 81 poor 10 35 30 - 4.4-5.9 HG LEU 108 - HB3 ARG 109 far 3 60 5 - 4.5-6.6 HD3 LYS 85 - HB2 GLU 81 far 2 39 5 - 4.7-6.9 HB2 LEU 126 - HB3 GLU 81 far 0 60 0 - 6.0-6.9 HB2 LEU 79 - HB2 GLU 81 far 0 30 0 - 6.8-7.1 HB3 LEU 79 - HB3 GLU 81 far 0 32 0 - 7.1-7.4 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 7.5-7.8 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 7.5-8.9 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 7.9-9.1 HG2 ARG 109 - HB3 GLU 81 far 0 53 0 - 8.8-10.1 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 8.9-10.3 HG3 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.6-10.8 HG3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3546 from cnoeabs.peaks (3.11, 1.72, 29.64 ppm; 4.29 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 3.6-4.2 3.6=100 HA ALA 105 + HB3 ARG 109 OK 50 100 75 66 4.5-5.9 7296/7293=49...(6) HA LEU 79 - HB2 GLU 81 far 0 35 0 - 5.3-5.6 HA LEU 79 - HB3 GLU 81 far 0 59 0 - 5.5-5.8 HA VAL 80 - HB2 GLU 81 far 0 26 0 - 5.6-5.6 HB3 PHE 106 - HB3 ARG 109 far 0 97 0 - 5.6-6.6 HA VAL 80 - HB3 GLU 81 far 0 43 0 - 6.2-6.3 HA LEU 79 - HB3 ARG 109 far 0 97 0 - 6.6-8.1 HA VAL 80 - HB3 ARG 109 far 0 78 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (3.30, 1.72, 29.64 ppm; 6.53 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HB2 TRP 88 + HB3 ARG 109 OK 93 100 95 98 5.2-7.3 5.3/10556=54...(10) HD2 ARG 124 - HB2 GLU 81 far 0 39 0 - 8.1-10.0 HD2 ARG 124 - HB3 GLU 81 far 0 64 0 - 9.0-10.7 HD3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.8-12.4 HB2 TRP 88 - HB3 GLU 81 far 0 64 0 - 9.9-10.8 HD3 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3548 from cnoeabs.peaks (7.82, 1.72, 29.64 ppm; 5.20 A): 1 out of 3 assignments used, quality = 1.00: * H THR 110 + HB3 ARG 109 OK 100 100 100 100 2.2-3.8 4.6=100 H SER 44 - HB2 ARG 49 far 0 37 0 - 8.4-11.1 H ALA 135 - HB3 ARG 109 far 0 60 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3549 from cnoeabs.peaks (7.34, 1.56, 26.88 ppm; 6.23 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 109 + HG2 ARG 109 OK 100 100 100 100 4.0-4.4 4.3=100 H ARG 109 + HG3 ARG 109 OK 73 73 100 100 4.3-4.6 4.3=100 H GLU 81 - HG2 ARG 109 far 0 93 0 - 7.5-8.7 H GLY 77 - HG3 ARG 124 far 0 42 0 - 8.1-9.7 H GLU 81 - HG3 ARG 109 far 0 63 0 - 8.5-9.6 QD PHE 43 - HG2 ARG 55 far 0 39 0 - 8.7-11.8 QD PHE 43 - HG3 ARG 55 far 0 45 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3550 from cnoeabs.peaks (3.61, 1.56, 26.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-2.8 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (1.38, 1.56, 26.88 ppm; 4.50 A): 2 out of 14 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-2.7 2.8=100 HB VAL 82 - HG2 ARG 109 far 5 98 5 - 4.8-6.2 HG LEU 132 - HG2 ARG 109 far 0 100 0 - 5.6-7.4 HB VAL 82 - HG3 ARG 109 far 0 69 0 - 5.8-7.0 HG LEU 132 - HG3 ARG 109 far 0 73 0 - 6.3-7.5 HD2 LYS 114 - HG2 ARG 55 far 0 21 0 - 7.3-12.7 HD2 LYS 114 - HG3 ARG 55 far 0 24 0 - 7.5-13.4 HG2 LYS 86 - HG3 ARG 109 far 0 68 0 - 8.3-11.2 HD2 LYS 114 - HG2 ARG 109 far 0 65 0 - 9.0-11.8 HD2 LYS 114 - HG3 ARG 109 far 0 41 0 - 9.4-12.4 HG2 LYS 86 - HG2 ARG 109 far 0 97 0 - 9.5-11.5 HG LEU 116 - HG2 ARG 109 far 0 78 0 - 9.7-11.2 HG2 LYS 86 - HG2 ARG 145 far 0 90 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (1.72, 1.56, 26.88 ppm; 3.72 A): 2 out of 20 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 2.8=100 HB3 ARG 144 - HG3 ARG 145 far 5 94 5 - 3.3-7.7 HB3 ARG 144 - HG2 ARG 145 far 5 91 5 - 3.1-8.0 HD2 LYS 86 - HG3 ARG 109 far 0 52 0 - 6.4-9.8 HG3 ARG 140 - HG3 ARG 109 far 0 57 0 - 6.6-9.8 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 6.7-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 78 0 - 6.8-18.6 HB ILE 58 - HG2 ARG 55 far 0 27 0 - 6.8-10.0 HD2 LYS 86 - HG2 ARG 109 far 0 81 0 - 6.9-10.2 HB ILE 58 - HG3 ARG 55 far 0 31 0 - 7.1-10.3 HG3 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.1-11.3 HB3 GLU 81 - HG2 ARG 109 far 0 100 0 - 8.8-10.1 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 8.9-10.3 HG LEU 66 - HG2 ARG 55 far 0 40 0 - 9.1-12.4 HB3 ARG 144 - HG3 ARG 109 far 0 70 0 - 9.2-20.7 HB2 LYS 85 - HG2 ARG 109 far 0 78 0 - 9.5-11.8 HB2 LYS 85 - HG3 ARG 109 far 0 50 0 - 9.6-11.9 HB3 GLU 81 - HG3 ARG 109 far 0 72 0 - 9.6-10.8 HB2 GLU 81 - HG3 ARG 109 far 0 59 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3553 from cnoeabs.peaks (1.56, 1.56, 26.88 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HG2 ARG 109 + HG2 ARG 109 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 96 96 - 100 HG2 ARG 145 + HG2 ARG 145 OK 93 93 - 100 HG3 ARG 109 + HG3 ARG 109 OK 60 60 - 100 HG3 ARG 124 + HG3 ARG 124 OK 44 44 - 100 HG3 ARG 55 + HG3 ARG 55 OK 36 36 - 100 HG2 ARG 55 + HG2 ARG 55 OK 29 29 - 100 Peak 3554 from cnoeabs.peaks (1.58, 1.56, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 ARG 109 + HG2 ARG 109 OK 90 90 - 100 HG3 ARG 145 + HG3 ARG 145 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 90 90 - 100 HG3 ARG 109 + HG3 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 52 52 - 100 Reference assignment not found: HG3 ARG 109 - HG2 ARG 109 Peak 3555 from cnoeabs.peaks (3.11, 1.56, 26.88 ppm; 4.22 A): 6 out of 19 assignments used, quality = 1.00: * HD2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 94 94 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 0 97 0 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 50 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 67 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 100 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 90 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 68 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 73 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 92 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 97 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 94 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 96 0 - 9.0-24.9 HA LEU 79 - HG3 ARG 124 far 0 47 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (3.30, 1.56, 26.88 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HD3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-2.7 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 51 51 100 100 2.5-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 21 73 35 84 7.0-8.0 3547/2.8=40, 7297/4.3=40...(6) HB2 TRP 88 - HG2 ARG 109 poor 20 100 20 - 6.4-8.2 HB3 TRP 17 - HG3 ARG 55 far 0 41 0 - 7.7-17.0 HB3 TRP 17 - HG2 ARG 55 far 0 36 0 - 8.1-17.0 HB3 PHE 38 - HG3 ARG 124 far 0 38 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (7.34, 1.58, 26.88 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 109 + HG3 ARG 109 OK 100 100 100 100 4.3-4.6 4.3=100 H ARG 109 + HG2 ARG 109 OK 73 73 100 100 4.0-4.4 4.3=100 H GLU 81 - HG2 ARG 109 far 0 63 0 - 7.5-8.7 H GLY 77 - HG3 ARG 124 far 0 60 0 - 8.1-9.7 H GLU 81 - HG3 ARG 109 far 0 93 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (3.61, 1.58, 26.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.7 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3560 from cnoeabs.peaks (1.38, 1.58, 26.88 ppm; 5.83 A): 5 out of 12 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-2.7 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.5-3.0 2.8=100 HB VAL 82 + HG2 ARG 109 OK 58 69 100 84 4.8-6.2 2.1/8807=47, ~8807=34...(8) HG LEU 132 + HG2 ARG 109 OK 44 73 70 87 5.6-7.4 9334/9336=56, ~9581=30...(6) HB VAL 82 + HG3 ARG 109 OK 42 98 55 78 5.8-7.0 2.1/8807=42, ~8807=37...(5) HG LEU 132 - HG3 ARG 109 far 15 100 15 - 6.3-7.5 HG2 LYS 86 - HG3 ARG 109 far 0 97 0 - 8.3-11.2 HD2 LYS 114 - HG2 ARG 109 far 0 41 0 - 9.0-11.8 HD2 LYS 114 - HG3 ARG 109 far 0 65 0 - 9.4-12.4 HG2 LYS 86 - HG2 ARG 109 far 0 68 0 - 9.5-11.5 HG LEU 116 - HG2 ARG 109 far 0 50 0 - 9.7-11.2 HG2 LYS 86 - HG2 ARG 145 far 0 82 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3561 from cnoeabs.peaks (1.72, 1.58, 26.88 ppm; 2.72 A): 2 out of 17 assignments used, quality = 0.98: * HB3 ARG 109 + HG3 ARG 109 OK 94 100 100 94 2.3-3.0 2.8=87, 7293/4.3=20...(8) HB3 ARG 109 + HG2 ARG 109 OK 68 73 100 93 2.3-3.0 2.8=87, 7293/4.3=20...(8) HB3 ARG 144 - HG2 ARG 145 far 4 84 5 - 3.1-8.0 HB3 ARG 144 - HG3 ARG 145 far 4 79 5 - 3.3-7.7 HD2 LYS 86 - HG3 ARG 109 far 0 81 0 - 6.4-9.8 HG3 ARG 140 - HG3 ARG 109 far 0 87 0 - 6.6-9.8 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 6.7-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 70 0 - 6.8-18.6 HD2 LYS 86 - HG2 ARG 109 far 0 52 0 - 6.9-10.2 HG3 ARG 140 - HG2 ARG 109 far 0 57 0 - 8.1-11.3 HB3 GLU 81 - HG2 ARG 109 far 0 72 0 - 8.8-10.1 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 8.9-10.3 HB3 ARG 144 - HG3 ARG 109 far 0 99 0 - 9.2-20.7 HB2 LYS 85 - HG2 ARG 109 far 0 50 0 - 9.5-11.8 HB2 LYS 85 - HG3 ARG 109 far 0 78 0 - 9.6-11.9 HB3 GLU 81 - HG3 ARG 109 far 0 100 0 - 9.6-10.8 HB2 GLU 81 - HG3 ARG 109 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (1.56, 1.58, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 ARG 109 + HG3 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 86 86 - 100 HG3 ARG 145 + HG3 ARG 145 OK 81 81 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 63 63 - 100 Reference assignment not found: HG2 ARG 109 - HG3 ARG 109 Peak 3563 from cnoeabs.peaks (1.58, 1.58, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HG3 ARG 109 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 82 82 - 100 HG3 ARG 145 + HG3 ARG 145 OK 74 74 - 100 HG3 ARG 124 + HG3 ARG 124 OK 72 72 - 100 HG2 ARG 109 + HG2 ARG 109 OK 60 60 - 100 Peak 3564 from cnoeabs.peaks (3.11, 1.58, 26.88 ppm; 5.09 A): 7 out of 19 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 87 87 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 87 87 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 82 82 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HA LEU 79 + HG2 ARG 109 OK 21 67 45 71 5.0-6.5 8794/8807=24...(13) HA VAL 80 - HG2 ARG 109 poor 9 50 85 22 5.0-6.0 8742/10022=10...(5) HA VAL 80 - HG3 ARG 109 far 0 78 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 97 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 73 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 82 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 97 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 100 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 77 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 68 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 87 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 81 0 - 9.0-24.9 HA LEU 79 - HG3 ARG 124 far 0 66 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3565 from cnoeabs.peaks (3.30, 1.58, 26.88 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-2.7 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 72 72 100 100 2.5-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 30 100 35 87 7.0-8.0 3547/2.8=40, 7297/4.3=40...(7) HB2 TRP 88 - HG2 ARG 109 poor 15 73 20 - 6.4-8.2 HB3 PHE 38 - HG3 ARG 124 far 0 55 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (3.61, 3.11, 43.65 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.9-4.5 5.2=100 Violated in 0 structures by 0.00 A. Peak 3569 from cnoeabs.peaks (1.38, 3.11, 43.65 ppm; 6.57 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.8-4.2 3.6=100 HG LEU 132 + HD2 ARG 109 OK 99 100 100 99 4.6-5.9 9334/9338=65...(10) HB VAL 82 - HD2 ARG 109 far 10 98 10 - 6.9-8.5 HD2 LYS 114 - HD2 ARG 109 far 0 65 0 - 7.9-10.8 HG2 LYS 86 - HD2 ARG 145 far 0 89 0 - 8.3-22.3 HG2 LYS 86 - HD3 ARG 145 far 0 89 0 - 9.5-22.0 HG LEU 116 - HD2 ARG 109 far 0 78 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3570 from cnoeabs.peaks (1.72, 3.11, 43.65 ppm; 6.65 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.6-4.2 3.6=100 HB3 ARG 144 + HD2 ARG 145 OK 31 91 45 77 4.8-9.2 7889/6.0=76 HB3 ARG 144 + HD3 ARG 145 OK 31 90 45 77 3.8-9.0 7889/6.0=76 HG3 ARG 140 - HD2 ARG 109 far 13 87 15 - 6.3-11.0 HG3 ARG 140 - HD3 ARG 145 far 4 77 5 - 7.2-19.1 HD2 LYS 86 - HD2 ARG 109 far 0 81 0 - 8.4-11.6 HG3 ARG 140 - HD2 ARG 145 far 0 77 0 - 8.5-19.4 HD2 LYS 86 - HD2 ARG 145 far 0 71 0 - 9.5-22.7 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (1.56, 3.11, 43.65 ppm; 3.97 A): 6 out of 7 assignments used, quality = 1.00: * HG2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 92 92 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 92 92 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 HB3 LEU 79 - HD2 ARG 109 far 0 95 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 3572 from cnoeabs.peaks (1.58, 3.11, 43.65 ppm; 3.95 A): 6 out of 13 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 89 89 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 89 89 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 87 87 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 86 86 100 100 2.4-3.0 3.0=100 HG2 ARG 144 - HD3 ARG 145 far 0 64 0 - 5.2-10.3 HB2 LEU 79 - HD2 ARG 109 far 0 89 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 60 0 - 6.0-8.6 HG2 ARG 144 - HD2 ARG 145 far 0 64 0 - 6.0-10.3 HG2 ARG 141 - HD3 ARG 145 far 0 54 0 - 8.2-18.0 HG2 ARG 141 - HD2 ARG 145 far 0 54 0 - 8.3-18.5 HG LEU 108 - HD2 ARG 109 far 0 60 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (3.11, 3.11, 43.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 109 + HD2 ARG 109 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 94 94 - 100 HD3 ARG 145 + HD3 ARG 145 OK 93 93 - 100 Peak 3574 from cnoeabs.peaks (3.30, 3.11, 43.65 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 88 - HD2 ARG 109 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3577 from cnoeabs.peaks (3.61, 3.30, 43.65 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.9-4.7 5.2=100 Violated in 0 structures by 0.00 A. Peak 3578 from cnoeabs.peaks (1.38, 3.30, 43.65 ppm; 4.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-3.8 3.6=100 HG LEU 132 - HD3 ARG 109 poor 20 100 20 - 4.5-6.7 HD2 LYS 114 - HD3 ARG 109 far 0 65 0 - 6.7-12.0 HB VAL 82 - HD3 ARG 109 far 0 98 0 - 6.7-8.5 HG LEU 116 - HD3 ARG 109 far 0 78 0 - 9.3-12.7 HG2 LYS 86 - HD3 ARG 109 far 0 97 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 3579 from cnoeabs.peaks (1.72, 3.30, 43.65 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HG3 ARG 140 - HD3 ARG 109 far 0 87 0 - 6.6-10.8 HD2 LYS 86 - HD3 ARG 109 far 0 81 0 - 6.8-12.3 HB2 GLU 81 - HD3 ARG 109 far 0 89 0 - 9.8-12.4 HB3 GLU 81 - HD3 ARG 109 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3580 from cnoeabs.peaks (1.56, 3.30, 43.65 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 HB3 LEU 79 - HD3 ARG 109 far 0 95 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 3581 from cnoeabs.peaks (1.58, 3.30, 43.65 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-2.7 3.0=100 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 6.0-8.6 HB3 LEU 79 - HD3 ARG 109 far 0 60 0 - 6.1-8.6 HG LEU 108 - HD3 ARG 109 far 0 60 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 3582 from cnoeabs.peaks (3.11, 3.30, 43.65 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 80 - HD3 ARG 109 far 0 78 0 - 4.9-7.8 HA LEU 79 - HD3 ARG 109 far 0 97 0 - 6.4-8.4 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 7.2-9.3 HA ALA 105 - HD3 ARG 109 far 0 100 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 3583 from cnoeabs.peaks (3.30, 3.30, 43.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 109 + HD3 ARG 109 OK 100 100 - 100 Peak 3585 from cnoeabs.peaks (7.82, 3.81, 66.23 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + HA THR 110 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3586 from cnoeabs.peaks (3.81, 3.81, 66.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 110 + HA THR 110 OK 100 100 - 100 Peak 3587 from cnoeabs.peaks (4.11, 3.81, 66.23 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 110 + HA THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 HA ARG 145 - HA THR 110 far 0 85 0 - 9.9-25.2 Violated in 0 structures by 0.00 A. Peak 3588 from cnoeabs.peaks (1.03, 3.81, 66.23 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 2.0-2.7 3600=100, 9333/9337=42...(13) HG3 LYS 114 - HA THR 110 far 0 78 0 - 4.1-6.6 QD2 LEU 69 - HA THR 110 far 0 76 0 - 6.7-7.4 HB2 LEU 116 - HA THR 110 far 0 100 0 - 8.5-9.3 QG2 VAL 53 - HA THR 110 far 0 76 0 - 8.7-12.3 QD2 LEU 116 - HA THR 110 far 0 73 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3589 from cnoeabs.peaks (8.53, 3.81, 66.23 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA THR 110 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 108 - HA THR 110 far 0 87 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 3590 from cnoeabs.peaks (8.87, 3.81, 66.23 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HA THR 110 OK 100 100 100 100 3.4-4.1 7374=100, 3722/9337=64...(12) Violated in 0 structures by 0.00 A. Peak 3591 from cnoeabs.peaks (2.19, 3.81, 66.23 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: * HB2 MET 113 + HA THR 110 OK 99 100 100 99 2.6-3.4 3724/9337=76...(10) HB3 PRO 57 - HA THR 110 far 0 97 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3592 from cnoeabs.peaks (2.27, 3.81, 66.23 ppm; 4.34 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HA THR 110 OK 100 100 100 100 3.6-4.8 1.8/3591=89, 3697=77...(11) HG2 MET 113 - HA THR 110 far 12 83 15 - 4.2-6.0 Violated in 3 structures by 0.04 A. Peak 3593 from cnoeabs.peaks (3.71, 4.11, 68.41 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 107 + HB THR 110 OK 100 100 100 100 3.1-4.1 3452=100, 9241/2.1=59...(7) HA LEU 108 - HB THR 110 far 0 97 0 - 5.3-6.0 HA ILE 136 - HB THR 110 far 0 100 0 - 9.4-11.3 Violated in 1 structures by 0.00 A. Peak 3594 from cnoeabs.peaks (7.82, 4.11, 68.41 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + HB THR 110 OK 100 100 100 100 2.2-3.2 7314=100, 3599/2.1=61...(12) Violated in 0 structures by 0.00 A. Peak 3595 from cnoeabs.peaks (3.81, 4.11, 68.41 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 110 + HB THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 104 - HB THR 110 far 0 65 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 3596 from cnoeabs.peaks (4.11, 4.11, 68.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HB THR 110 OK 100 100 - 100 Peak 3597 from cnoeabs.peaks (1.03, 4.11, 68.41 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HB THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB THR 110 far 0 78 0 - 5.3-7.6 QD2 LEU 69 - HB THR 110 far 0 76 0 - 6.6-7.2 QG2 VAL 53 - HB THR 110 far 0 76 0 - 8.1-12.8 QD2 LEU 116 - HB THR 110 far 0 73 0 - 9.4-11.0 HB2 LEU 116 - HB THR 110 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3598 from cnoeabs.peaks (8.53, 4.11, 68.41 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HB THR 110 OK 100 100 100 100 2.0-2.6 3603/2.1=83, 4.6=83...(17) H LEU 108 - HB THR 110 far 0 87 0 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 3599 from cnoeabs.peaks (7.82, 1.03, 21.21 ppm; 3.91 A increased from 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + QG2 THR 110 OK 100 100 100 100 3.4-3.8 7315=99, 7314/2.1=82...(11) H ARG 55 - QG2 THR 110 far 0 89 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 3600 from cnoeabs.peaks (3.81, 1.03, 21.21 ppm; 2.76 A): 1 out of 5 assignments used, quality = 0.98: * HA THR 110 + QG2 THR 110 OK 98 100 100 98 2.0-2.7 3588=88, 9337/9333=35...(12) HA GLN 133 - QG2 THR 110 far 0 83 0 - 8.2-9.5 HA ALA 104 - QG2 THR 110 far 0 65 0 - 8.3-9.2 HD2 PRO 118 - QG2 THR 110 far 0 90 0 - 8.6-10.1 HA LEU 66 - QG2 THR 110 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3601 from cnoeabs.peaks (4.11, 1.03, 21.21 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 110 + QG2 THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 145 - QG2 THR 110 far 0 85 0 - 8.5-22.0 HA VAL 53 - QG2 THR 110 far 0 65 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 3602 from cnoeabs.peaks (1.03, 1.03, 21.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 110 + QG2 THR 110 OK 100 100 - 100 Peak 3603 from cnoeabs.peaks (8.53, 1.03, 21.21 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + QG2 THR 110 OK 100 100 100 100 2.3-3.9 3.6/3600=64, 4.4=64...(17) H LEU 108 - QG2 THR 110 far 0 87 0 - 6.2-6.9 Violated in 4 structures by 0.01 A. Peak 3604 from cnoeabs.peaks (8.53, 4.64, 57.42 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA GLN 111 OK 100 100 100 100 2.7-2.8 2.9=100 H LEU 108 - HA GLN 111 far 0 87 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 3605 from cnoeabs.peaks (4.64, 4.64, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HA GLN 111 OK 100 100 - 100 Peak 3606 from cnoeabs.peaks (2.00, 4.64, 57.42 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HA GLN 111 OK 100 100 100 100 3.0-3.0 2.9=100 QE MET 113 - HA GLN 111 far 0 100 0 - 5.9-6.9 QE MET 59 - HA GLN 111 far 0 99 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 3607 from cnoeabs.peaks (1.90, 4.64, 57.42 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.4-2.6 2.9=100 HB2 MET 59 - HA GLN 111 far 0 81 0 - 7.9-10.0 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 3608 from cnoeabs.peaks (2.13, 4.64, 57.42 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HA GLN 111 OK 100 100 100 100 3.3-3.8 3.9=100 HG3 PRO 118 - HA GLN 111 far 0 99 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3609 from cnoeabs.peaks (2.78, 4.64, 57.42 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.6-3.7 3.9=100 HE2 LYS 114 + HA GLN 111 OK 43 81 55 98 1.9-6.0 4.9/3741=39, 4.9/3615=38...(18) Violated in 0 structures by 0.00 A. Peak 3613 from cnoeabs.peaks (7.38, 4.64, 57.42 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HA GLN 111 OK 100 100 100 100 3.3-4.0 7393=97, 7404/3741=53...(16) Violated in 4 structures by 0.01 A. Peak 3614 from cnoeabs.peaks (1.65, 4.64, 57.42 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 2.5-3.5 3741=100, 1.8/3615=75...(14) HB2 PRO 57 - HA GLN 111 far 0 100 0 - 4.9-6.0 HG13 ILE 136 - HA GLN 111 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3615 from cnoeabs.peaks (1.44, 4.64, 57.42 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: * HB3 LYS 114 + HA GLN 111 OK 95 100 95 100 4.0-5.2 3753=100, 1.8/3741=83...(13) HB3 LEU 66 - HA GLN 111 far 0 96 0 - 8.1-9.2 Violated in 2 structures by 0.04 A. Peak 3616 from cnoeabs.peaks (3.72, 2.00, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 2.5-3.0 3474/1.8=100...(14) HA THR 107 + HB2 GLN 111 OK 97 97 100 100 4.6-5.6 ~9254=73, ~10165=72...(16) Violated in 0 structures by 0.00 A. Peak 3618 from cnoeabs.peaks (4.64, 2.00, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 3.0-3.0 2.9=100 HG1 THR 110 + HB2 GLN 111 OK 100 100 100 100 5.6-7.3 ~9293=71, ~9284=66...(14) Violated in 0 structures by 0.00 A. Peak 3619 from cnoeabs.peaks (2.00, 2.00, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 111 + HB2 GLN 111 OK 100 100 - 100 HG3 PRO 52 + HG3 PRO 52 OK 99 99 - 100 Peak 3620 from cnoeabs.peaks (1.90, 2.00, 27.32 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 59 - HB2 GLN 111 far 0 81 0 - 5.7-7.6 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 6.2-7.2 HB3 LYS 48 - HG3 PRO 52 far 0 74 0 - 8.0-10.2 HB2 LYS 48 - HG3 PRO 52 far 0 58 0 - 8.4-10.8 HB ILE 101 - HB2 GLN 111 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3621 from cnoeabs.peaks (2.13, 2.00, 27.32 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-2.6 3.0=100 HB VAL 73 - HB2 GLN 111 far 0 97 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3622 from cnoeabs.peaks (2.78, 2.00, 27.32 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 + HB2 GLN 111 OK 32 81 40 99 4.7-9.0 ~10205=63, ~9339=54...(13) HB2 ASN 54 - HG3 PRO 52 poor 19 56 35 - 4.3-8.5 HE2 LYS 114 - HG3 PRO 52 far 0 79 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 3626 from cnoeabs.peaks (3.72, 1.90, 27.32 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 108 + HB3 GLN 111 OK 100 100 100 100 4.1-4.7 3474=100, 10220/3.0=97...(13) HA THR 107 + HB3 GLN 111 OK 97 97 100 100 6.1-6.8 ~9254=73, ~10165=72...(14) HA ILE 136 + HG13 ILE 83 OK 50 50 100 100 5.6-6.0 10658/3.2=100...(13) HA LEU 108 - HG13 ILE 83 far 0 59 0 - 8.4-9.4 HA THR 107 - HG13 ILE 83 far 0 54 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3628 from cnoeabs.peaks (4.64, 1.90, 27.32 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.4-2.6 2.9=100 HG1 THR 110 - HB3 GLN 111 poor 20 100 20 100 6.4-8.1 ~9293=71, ~9284=66...(18) HA LEU 87 - HG13 ILE 83 far 0 58 0 - 8.5-9.6 HG1 THR 110 - HG13 ILE 83 far 0 59 0 - 8.9-10.5 HA ASN 139 - HG13 ILE 83 far 0 57 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3629 from cnoeabs.peaks (2.00, 1.90, 27.32 ppm; 2.88 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLN 111 far 0 99 0 - 4.9-6.3 QE MET 113 - HG13 ILE 83 far 0 58 0 - 5.2-6.4 QE MET 113 - HB3 GLN 111 far 0 100 0 - 7.4-8.5 QE MET 59 - HG13 ILE 83 far 0 56 0 - 9.1-10.6 HB VAL 63 - HB3 GLN 111 far 0 99 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3630 from cnoeabs.peaks (1.90, 1.90, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 111 + HB3 GLN 111 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 48 48 - 100 Peak 3631 from cnoeabs.peaks (2.13, 1.90, 27.32 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 73 - HG13 ILE 83 far 0 54 0 - 7.9-8.4 HG2 GLU 81 - HG13 ILE 83 far 0 53 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 3632 from cnoeabs.peaks (2.78, 1.90, 27.32 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 + HB3 GLN 111 OK 52 81 65 99 4.1-8.0 ~10205=63, ~9339=54...(10) HB3 ASN 84 - HG13 ILE 83 far 9 59 15 - 6.2-7.8 HB3 ASN 139 - HG13 ILE 83 far 0 36 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 3636 from cnoeabs.peaks (8.53, 2.13, 32.11 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.1-3.7 4.7=100 H LEU 108 + HG2 GLN 111 OK 78 87 90 100 4.6-6.0 4.4/10165=67...(14) Violated in 0 structures by 0.00 A. Peak 3637 from cnoeabs.peaks (4.64, 2.13, 32.11 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.3-3.8 3.9=100 HG1 THR 110 - HG2 GLN 111 far 0 100 0 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 3638 from cnoeabs.peaks (2.00, 2.13, 32.11 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.3-2.6 3.0=100 QE MET 59 - HG2 GLN 111 far 10 99 10 - 3.8-5.1 QE MET 113 - HG2 GLN 111 far 0 100 0 - 7.0-9.2 HB VAL 63 - HG2 GLN 111 far 0 99 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 3639 from cnoeabs.peaks (1.90, 2.13, 32.11 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 - HG2 GLN 111 far 0 81 0 - 4.5-6.9 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 8.4-9.3 HB ILE 101 - HG2 GLN 111 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3640 from cnoeabs.peaks (2.13, 2.13, 32.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG2 GLN 111 OK 100 100 - 100 Peak 3641 from cnoeabs.peaks (2.78, 2.13, 32.11 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 GLN 111 far 12 81 15 - 4.5-9.2 Violated in 0 structures by 0.00 A. Peak 3642 from cnoeabs.peaks (6.88, 2.13, 32.11 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-3.9 3.5=100 HD2 HIS 14 - HG2 GLN 111 far 0 96 0 - 9.0-20.0 HZ PHE 23 - HG2 GLN 111 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3645 from cnoeabs.peaks (8.53, 2.78, 32.11 ppm; 5.26 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.9-3.9 4.7=100 H LEU 108 + HG3 GLN 111 OK 82 87 95 99 4.4-7.4 4.4/9254=67, ~10220=56...(15) Violated in 0 structures by 0.00 A. Peak 3646 from cnoeabs.peaks (4.64, 2.78, 32.11 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.6-3.7 3.9=100 HG1 THR 110 + HG3 GLN 111 OK 75 100 75 100 3.7-7.8 ~9284=78, 2.8/9283=66...(15) Violated in 0 structures by 0.00 A. Peak 3647 from cnoeabs.peaks (2.00, 2.78, 32.11 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 59 + HG3 GLN 111 OK 81 99 95 87 3.8-6.2 10409/8372=63...(6) QE MET 113 - HG3 GLN 111 far 0 100 0 - 7.1-8.4 HB VAL 63 - HG3 GLN 111 far 0 99 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 3648 from cnoeabs.peaks (1.90, 2.78, 32.11 ppm; 5.61 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG3 GLN 111 OK 23 81 50 56 4.7-7.3 11043/9254=32...(3) HB3 LEU 69 - HG3 GLN 111 far 0 99 0 - 8.5-9.6 HB ILE 101 - HG3 GLN 111 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3649 from cnoeabs.peaks (2.13, 2.78, 32.11 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3650 from cnoeabs.peaks (2.78, 2.78, 32.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 111 + HG3 GLN 111 OK 100 100 - 100 Peak 3651 from cnoeabs.peaks (6.88, 2.78, 32.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.1-3.5 3.5=100 HD2 HIS 14 - HG3 GLN 111 far 0 96 0 - 9.1-21.4 Violated in 0 structures by 0.00 A. Peak 3654 from cnoeabs.peaks (9.19, 3.91, 62.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HA TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 H ASP 65 - HA TYR 112 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 3655 from cnoeabs.peaks (3.91, 3.91, 62.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HA TYR 112 OK 100 100 - 100 Peak 3656 from cnoeabs.peaks (3.25, 3.91, 62.06 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 3657 from cnoeabs.peaks (3.41, 3.91, 62.06 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA TYR 112 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3658 from cnoeabs.peaks (6.93, 3.91, 62.06 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HA TYR 112 OK 100 100 100 100 3.0-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 3661 from cnoeabs.peaks (8.12, 3.91, 62.06 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 115 + HA TYR 112 OK 100 100 100 100 3.3-4.0 7415=100, 7433/10245=89...(11) H THR 107 - HA TYR 112 far 0 57 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3665 from cnoeabs.peaks (9.19, 3.25, 38.88 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.4-2.7 4.0=100 H ASP 65 - HB2 TYR 112 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 3666 from cnoeabs.peaks (3.91, 3.25, 38.88 ppm; 6.25 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 3667 from cnoeabs.peaks (3.25, 3.25, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB2 TYR 112 OK 100 100 - 100 Peak 3668 from cnoeabs.peaks (3.41, 3.25, 38.88 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 74 - HB2 TYR 112 far 0 98 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3669 from cnoeabs.peaks (6.93, 3.25, 38.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-2.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 3672 from cnoeabs.peaks (3.61, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HB3 TYR 112 OK 100 100 100 100 2.7-3.4 3528=100, 3527/1.8=98...(9) Violated in 0 structures by 0.00 A. Peak 3673 from cnoeabs.peaks (9.19, 3.41, 38.88 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.4-2.7 4.0=100 H ASP 65 - HB3 TYR 112 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3674 from cnoeabs.peaks (3.91, 3.41, 38.88 ppm; 6.26 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HB3 TYR 112 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3675 from cnoeabs.peaks (3.25, 3.41, 38.88 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB3 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3676 from cnoeabs.peaks (3.41, 3.41, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB3 TYR 112 OK 100 100 - 100 Peak 3679 from cnoeabs.peaks (8.87, 3.41, 38.88 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB3 TYR 112 OK 100 100 100 100 2.2-2.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 3680 from cnoeabs.peaks (8.87, 4.00, 60.14 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HA MET 113 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3681 from cnoeabs.peaks (4.00, 4.00, 60.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 113 + HA MET 113 OK 100 100 - 100 Peak 3682 from cnoeabs.peaks (2.19, 4.00, 60.14 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 0 100 0 - 8.8-10.0 HG2 PRO 129 - HA MET 113 far 0 87 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3683 from cnoeabs.peaks (2.27, 4.00, 60.14 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.2-3.4 3.7=100 HG2 GLU 120 - HA MET 113 far 0 63 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 3684 from cnoeabs.peaks (2.25, 4.00, 60.14 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.4 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3685 from cnoeabs.peaks (2.75, 4.00, 60.14 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HA MET 113 OK 100 100 100 100 2.0-3.8 3.7=100 HB3 GLU 120 - HA MET 113 far 0 76 0 - 6.2-7.9 HE2 LYS 114 - HA MET 113 far 0 97 0 - 7.0-8.7 HB3 TYR 70 - HA MET 113 far 0 83 0 - 8.2-9.6 HB3 MET 46 - HA MET 113 far 0 63 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3686 from cnoeabs.peaks (1.99, 4.00, 60.14 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 3.9-4.4 3723=100, 3724/3.0=94...(17) HB2 GLN 111 - HA MET 113 far 0 100 0 - 7.2-7.9 QE MET 59 - HA MET 113 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3687 from cnoeabs.peaks (7.38, 4.00, 60.14 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HA MET 113 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3688 from cnoeabs.peaks (3.81, 2.19, 33.22 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 2.6-3.4 3591=100, 9337/3724=99...(10) HD2 PRO 118 - HB2 MET 113 far 0 90 0 - 6.6-8.2 HA GLN 133 - HB2 MET 113 far 0 83 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 3689 from cnoeabs.peaks (8.87, 2.19, 33.22 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-2.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 3690 from cnoeabs.peaks (4.00, 2.19, 33.22 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.7-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 54 100 55 98 3.9-5.4 3.0/7398=77, 3699/1.8=35...(12) HB THR 107 - HB2 MET 113 far 0 87 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3691 from cnoeabs.peaks (2.19, 2.19, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 113 + HB2 MET 113 OK 100 100 - 100 Peak 3692 from cnoeabs.peaks (2.27, 2.19, 33.22 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + HB2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 113 + HB2 MET 113 OK 83 83 100 100 2.5-3.0 3.0=100 HG2 GLU 120 - HB2 MET 113 far 0 63 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3693 from cnoeabs.peaks (2.25, 2.19, 33.22 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3694 from cnoeabs.peaks (2.75, 2.19, 33.22 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 - HB2 MET 113 far 0 97 0 - 5.2-8.2 HB3 GLU 120 - HB2 MET 113 far 0 76 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3695 from cnoeabs.peaks (1.99, 2.19, 33.22 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 1.9-2.3 3724=100, 3704/1.8=82...(13) HB2 GLN 111 - HB2 MET 113 far 0 100 0 - 6.2-7.5 QE MET 59 - HB2 MET 113 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3696 from cnoeabs.peaks (7.38, 2.19, 33.22 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB2 MET 113 OK 100 100 100 100 2.0-3.8 7398=100, 3.0/7384=83...(20) Violated in 0 structures by 0.00 A. Peak 3697 from cnoeabs.peaks (3.81, 2.27, 33.22 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 110 + HB3 MET 113 OK 100 100 100 100 3.6-4.8 3592=100, 3591/1.8=96...(10) HD2 PRO 118 - HB3 MET 113 far 0 90 0 - 5.6-7.8 HA GLN 133 - HB3 MET 113 far 0 83 0 - 6.9-8.8 HA ALA 104 - HG2 GLN 62 far 0 30 0 - 8.9-10.5 HB2 SER 127 - HB3 MET 113 far 0 57 0 - 9.6-13.0 HB2 SER 100 - HG2 GLN 62 far 0 43 0 - 9.9-12.6 Violated in 1 structures by 0.00 A. Peak 3698 from cnoeabs.peaks (8.87, 2.27, 33.22 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB3 MET 113 OK 100 100 100 100 2.3-3.6 4.1=96, 7384/1.8=89...(19) Violated in 0 structures by 0.00 A. Peak 3699 from cnoeabs.peaks (4.00, 2.27, 33.22 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HA LYS 114 + HB3 MET 113 OK 72 100 75 95 3.7-5.6 3.0/7399=45, ~7398=44...(14) HA VAL 63 - HG2 GLN 62 far 0 30 0 - 4.7-5.9 HB3 SER 127 - HB3 MET 113 far 0 97 0 - 9.3-12.4 HB THR 107 - HG2 GLN 62 far 0 43 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3700 from cnoeabs.peaks (2.19, 2.27, 33.22 ppm; 3.07 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 12 - HG2 GLN 62 far 0 38 0 - 6.9-14.6 HB2 GLN 25 - HG2 GLN 62 far 0 29 0 - 7.8-9.2 HB2 MET 46 - HB3 MET 113 far 0 100 0 - 9.3-11.6 HG2 PRO 129 - HB3 MET 113 far 0 87 0 - 9.6-11.6 HB3 PRO 57 - HG2 GLN 62 far 0 51 0 - 9.9-10.9 HB3 PRO 57 - HB3 MET 113 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3701 from cnoeabs.peaks (2.27, 2.27, 33.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HB3 MET 113 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 45 45 - 100 Peak 3702 from cnoeabs.peaks (2.25, 2.27, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HB3 MET 113 + HB3 MET 113 OK 83 83 - 100 Reference assignment not found: HG2 MET 113 - HB3 MET 113 Peak 3703 from cnoeabs.peaks (2.75, 2.27, 33.22 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 96 - HG2 GLN 62 far 0 51 0 - 5.5-7.9 HE2 LYS 114 - HB3 MET 113 far 0 97 0 - 5.5-8.9 HB3 GLU 120 - HB3 MET 113 far 0 76 0 - 8.1-10.2 HB3 MET 46 - HB3 MET 113 far 0 63 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3704 from cnoeabs.peaks (1.99, 2.27, 33.22 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 113 + HB3 MET 113 OK 100 100 100 100 1.9-2.8 3724/1.8=96, 4.2=72...(10) QE MET 11 - HG2 GLN 62 far 0 52 0 - 5.5-9.8 QE MET 59 - HG2 GLN 62 far 0 56 0 - 5.7-7.3 HB VAL 63 - HG2 GLN 62 far 0 57 0 - 6.5-7.5 HB2 GLN 111 - HB3 MET 113 far 0 100 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 3705 from cnoeabs.peaks (7.38, 2.27, 33.22 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB3 MET 113 OK 100 100 100 100 2.0-4.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 3706 from cnoeabs.peaks (8.87, 2.25, 32.48 ppm; 4.54 A increased from 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HG2 MET 113 OK 100 100 100 100 2.3-4.6 3714/1.8=89, 7384/3.0=82...(22) H ASN 84 - HG2 MET 113 far 0 76 0 - 9.2-13.1 Violated in 2 structures by 0.00 A. Peak 3707 from cnoeabs.peaks (4.00, 2.25, 32.48 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.2-3.4 3.7=100 HA LYS 114 + HG2 MET 113 OK 29 100 30 96 3.3-6.5 3.0/3713=43, ~7398=33...(15) HB3 SER 127 - HG2 MET 113 far 0 97 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 3708 from cnoeabs.peaks (2.19, 2.25, 32.48 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 129 - HG2 MET 113 far 0 87 0 - 8.1-12.3 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 3709 from cnoeabs.peaks (2.27, 2.25, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 MET 113 + HG2 MET 113 OK 83 83 - 100 Reference assignment not found: HB3 MET 113 - HG2 MET 113 Peak 3710 from cnoeabs.peaks (2.25, 2.25, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 113 + HG2 MET 113 OK 100 100 - 100 Peak 3711 from cnoeabs.peaks (2.75, 2.25, 32.48 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 MET 113 far 0 97 0 - 6.1-10.0 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 6.4-9.9 HB3 MET 46 - HG2 MET 113 far 0 63 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3712 from cnoeabs.peaks (1.99, 2.25, 32.48 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 2.5-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 100 0 - 7.4-9.8 QE MET 59 - HG2 MET 113 far 0 100 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (7.38, 2.25, 32.48 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HG2 MET 113 OK 100 100 100 100 3.5-5.5 7398/3.0=95, 3.0/3706=82...(23) Violated in 1 structures by 0.01 A. Peak 3714 from cnoeabs.peaks (8.87, 2.75, 32.48 ppm; 4.04 A increased from 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HG3 MET 113 OK 100 100 100 100 2.6-4.3 7387=86, 7384/3.0=70...(22) H ASN 84 - HG3 MET 113 far 0 76 0 - 8.8-12.8 Violated in 3 structures by 0.04 A. Peak 3715 from cnoeabs.peaks (4.00, 2.75, 32.48 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 113 + HG3 MET 113 OK 100 100 100 100 2.0-3.8 3.7=100 HA LYS 114 - HG3 MET 113 far 10 100 10 - 3.6-6.6 HB3 SER 127 - HG3 MET 113 far 0 97 0 - 8.3-13.8 HA LEU 69 - HG3 MET 113 far 0 100 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3716 from cnoeabs.peaks (2.19, 2.75, 32.48 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 129 - HG3 MET 113 far 0 87 0 - 8.8-12.5 HB3 PRO 57 - HG3 MET 113 far 0 97 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 3717 from cnoeabs.peaks (2.27, 2.75, 32.48 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 113 + HG3 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG3 MET 113 far 0 63 0 - 7.6-12.1 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 9.1-14.6 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3718 from cnoeabs.peaks (2.25, 2.75, 32.48 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HG3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 113 + HG3 MET 113 OK 83 83 100 100 2.3-3.0 3.0=100 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 9.1-14.6 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3719 from cnoeabs.peaks (2.75, 2.75, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 113 + HG3 MET 113 OK 100 100 - 100 Peak 3720 from cnoeabs.peaks (1.99, 2.75, 32.48 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.4-3.4 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 100 0 - 6.8-9.8 QE MET 59 - HG3 MET 113 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (8.87, 1.99, 15.64 ppm; 4.06 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + QE MET 113 OK 100 100 100 100 3.5-4.0 7384/3724=75, 7388=63...(18) H ASN 84 - QE MET 113 far 0 76 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 3723 from cnoeabs.peaks (4.00, 1.99, 15.64 ppm; 4.30 A increased from 3.62 A): 1 out of 8 assignments used, quality = 1.00: * HA MET 113 + QE MET 113 OK 100 100 100 100 3.9-4.4 3686=97, 3.0/3724=89...(17) HA LYS 114 - QE MET 113 far 10 100 10 - 4.8-5.9 HB3 SER 127 - QE MET 113 far 0 97 0 - 8.3-10.7 HB THR 107 - QE MET 113 far 0 87 0 - 8.8-9.8 HB3 SER 138 - QE MET 113 far 0 100 0 - 9.0-9.8 HA GLU 81 - QE MET 113 far 0 76 0 - 9.2-10.7 HB2 SER 103 - QE MET 113 far 0 95 0 - 9.5-10.7 HB2 SER 138 - QE MET 113 far 0 100 0 - 10.0-10.8 Violated in 3 structures by 0.00 A. Peak 3724 from cnoeabs.peaks (2.19, 1.99, 15.64 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.96: * HB2 MET 113 + QE MET 113 OK 96 100 100 96 1.9-2.3 1.8/3704=46, 3695=44...(12) HG2 PRO 129 - QE MET 113 far 0 87 0 - 9.2-10.1 HB3 PRO 57 - QE MET 113 far 0 97 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3725 from cnoeabs.peaks (2.27, 1.99, 15.64 ppm; 2.82 A): 2 out of 5 assignments used, quality = 0.99: * HB3 MET 113 + QE MET 113 OK 95 100 100 95 1.9-2.8 1.8/3724=69, 3704=43...(9) HG2 MET 113 + QE MET 113 OK 78 83 100 95 2.5-3.4 3.3=59, 3.0/3724=46...(12) HG2 GLU 131 - QE MET 113 far 0 100 0 - 8.4-10.7 HG2 GLU 120 - QE MET 113 far 0 63 0 - 8.9-10.9 HG3 PRO 129 - QE MET 113 far 0 99 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3726 from cnoeabs.peaks (2.25, 1.99, 15.64 ppm; 2.98 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + QE MET 113 OK 98 100 100 98 2.5-3.4 3.3=70, 3.0/3724=51...(12) HB3 MET 113 + QE MET 113 OK 80 83 100 96 1.9-2.8 1.8/3724=75, 3704=38...(9) HG2 GLU 131 - QE MET 113 far 0 76 0 - 8.4-10.7 HG3 PRO 129 - QE MET 113 far 0 96 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3727 from cnoeabs.peaks (2.75, 1.99, 15.64 ppm; 3.57 A increased from 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 113 + QE MET 113 OK 100 100 100 100 2.4-3.4 3.3=100 HE2 LYS 114 - QE MET 113 far 0 97 0 - 6.0-7.9 HB3 ASP 137 - QE MET 113 far 0 100 0 - 8.0-9.1 HB3 GLU 120 - QE MET 113 far 0 76 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3728 from cnoeabs.peaks (1.99, 1.99, 15.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 113 + QE MET 113 OK 100 100 - 100 Peak 3729 from cnoeabs.peaks (7.38, 1.99, 15.64 ppm; 4.85 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + QE MET 113 OK 100 100 100 100 4.0-4.9 7398/3724=91...(17) Violated in 1 structures by 0.00 A. Peak 3730 from cnoeabs.peaks (7.38, 4.00, 58.65 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 77 - HA LEU 69 far 0 48 0 - 9.7-10.1 H ARG 49 - HA LYS 114 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3731 from cnoeabs.peaks (4.00, 4.00, 58.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HA LYS 114 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 89 89 - 100 HA LEU 69 + HA LEU 69 OK 75 75 - 100 Peak 3732 from cnoeabs.peaks (1.65, 4.00, 58.65 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 68 - HA LEU 69 far 0 69 0 - 4.1-4.3 HB VAL 71 - HA LEU 69 far 0 64 0 - 5.0-5.1 HB2 LEU 95 - HA LEU 69 far 0 64 0 - 5.8-6.1 HG2 ARG 124 - HA GLU 122 far 0 82 0 - 8.6-9.5 HG13 ILE 136 - HA LYS 114 far 0 100 0 - 8.9-10.8 HB2 PRO 57 - HA LYS 114 far 0 100 0 - 9.8-11.4 HG2 ARG 124 - HA LEU 69 far 0 68 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3733 from cnoeabs.peaks (1.44, 4.00, 58.65 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-2.6 3.0=100 HG12 ILE 91 - HA LEU 69 far 0 65 0 - 5.9-6.2 HB3 LYS 123 - HA GLU 122 far 0 82 0 - 6.3-6.6 HB3 LEU 66 - HA LEU 69 far 0 68 0 - 7.0-7.4 HG LEU 126 - HA GLU 122 far 0 60 0 - 8.3-9.5 HB2 LYS 76 - HA LEU 69 far 0 57 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3734 from cnoeabs.peaks (0.45, 4.00, 58.65 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.4-3.6 3.6=100 QG2 VAL 82 - HA LEU 69 far 0 46 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 3735 from cnoeabs.peaks (1.05, 4.00, 58.65 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-3.0 3777=100, 2.9/3737=43...(21) QG2 THR 110 - HA LYS 114 far 0 78 0 - 4.7-5.8 HG13 ILE 91 - HA LEU 69 far 0 74 0 - 4.9-5.2 QG2 VAL 53 - HA LYS 114 far 0 100 0 - 5.4-8.3 HB2 LEU 116 - HA LEU 69 far 0 61 0 - 6.4-7.4 HB2 LEU 116 - HA LYS 114 far 0 89 0 - 7.2-8.0 QD2 LEU 26 - HA LEU 69 far 0 52 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 3736 from cnoeabs.peaks (1.41, 4.00, 58.65 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.48: HB2 LEU 69 + HA LEU 69 OK 48 48 100 100 2.8-2.8 3.0=100 ! HD2 LYS 114 - HA LYS 114 far 10 100 10 - 4.2-5.0 HG12 ILE 91 - HA LEU 69 far 0 59 0 - 5.9-6.2 HG LEU 116 - HA LEU 69 far 0 74 0 - 6.4-7.2 HG2 ARG 49 - HA LYS 114 far 0 81 0 - 6.9-9.6 HG LEU 116 - HA LYS 114 far 0 100 0 - 6.9-7.8 HB2 ARG 109 - HA LYS 114 far 0 65 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3737 from cnoeabs.peaks (1.49, 4.00, 58.65 ppm; 3.64 A): 1 out of 7 assignments used, quality = 0.74: HB2 GLU 122 + HA GLU 122 OK 74 74 100 100 2.5-2.9 3.0=100 ! HD3 LYS 114 - HA LYS 114 far 5 100 5 - 4.1-5.0 HB2 LYS 123 - HA GLU 122 far 0 60 0 - 6.0-6.3 HG LEU 126 - HA GLU 122 far 0 48 0 - 8.3-9.5 HB3 LEU 29 - HA LEU 69 far 0 74 0 - 8.5-9.8 HG3 PRO 57 - HA LEU 69 far 0 44 0 - 9.4-9.7 HG3 PRO 57 - HA LYS 114 far 0 68 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3738 from cnoeabs.peaks (2.76, 4.00, 58.65 ppm; 4.91 A increased from 3.93 A): 1 out of 9 assignments used, quality = 1.00: * HE2 LYS 114 + HA LYS 114 OK 100 100 100 100 3.9-4.9 3.0/3737=84, 1.8/3821=84...(19) HG3 MET 113 - HA LYS 114 far 10 97 10 - 3.6-6.6 HE3 LYS 76 - HA LEU 69 far 0 75 0 - 7.6-10.6 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 7.8-9.5 HB3 TYR 119 - HA GLU 122 far 0 62 0 - 7.8-8.1 HB3 TYR 119 - HA LYS 114 far 0 76 0 - 7.9-9.8 HE2 LYS 76 - HA LEU 69 far 0 75 0 - 8.0-10.3 HG3 GLN 111 - HA LEU 69 far 0 54 0 - 9.7-11.1 HG3 MET 113 - HA LEU 69 far 0 70 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3739 from cnoeabs.peaks (2.82, 4.00, 58.65 ppm; 4.65 A increased from 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.2-4.7 3821=94, 3.0/3737=78...(27) HB3 ASN 54 - HA LYS 114 far 0 97 0 - 8.8-12.9 HB2 ASN 128 - HA GLU 122 far 0 62 0 - 9.2-11.2 Violated in 1 structures by 0.00 A. Peak 3740 from cnoeabs.peaks (8.12, 4.00, 58.65 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA LYS 114 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3741 from cnoeabs.peaks (4.64, 1.65, 33.25 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HB2 LYS 114 OK 100 100 100 100 2.5-3.5 3614=99, 3615/1.8=74...(14) HG1 THR 110 - HB2 LYS 114 far 0 100 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 3742 from cnoeabs.peaks (7.38, 1.65, 33.25 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.3-2.8 7404=100, 3754/1.8=57...(18) Violated in 0 structures by 0.00 A. Peak 3743 from cnoeabs.peaks (4.00, 1.65, 33.25 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 3744 from cnoeabs.peaks (1.65, 1.65, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 114 + HB2 LYS 114 OK 100 100 - 100 Peak 3745 from cnoeabs.peaks (1.44, 1.65, 33.25 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HB2 LYS 114 far 0 96 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 3746 from cnoeabs.peaks (0.45, 1.65, 33.25 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3747 from cnoeabs.peaks (1.05, 1.65, 33.25 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 QG2 THR 110 + HB2 LYS 114 OK 26 78 40 84 3.7-4.9 9290/3748=28...(12) QG2 VAL 53 - HB2 LYS 114 far 0 100 0 - 4.6-7.2 HB2 LEU 116 - HB2 LYS 114 far 0 89 0 - 6.8-8.2 QD2 LEU 26 - HB2 LYS 114 far 0 78 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3748 from cnoeabs.peaks (1.41, 1.65, 33.25 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.6-3.7 3789=93, 3826/3822=42...(29) HG LEU 116 - HB2 LYS 114 far 0 100 0 - 5.9-7.1 HB2 ARG 109 - HB2 LYS 114 far 0 65 0 - 8.2-10.9 HG2 ARG 49 - HB2 LYS 114 far 0 81 0 - 8.9-11.0 HB2 LEU 69 - HB2 LYS 114 far 0 73 0 - 9.5-10.9 Violated in 3 structures by 0.01 A. Peak 3749 from cnoeabs.peaks (1.49, 1.65, 33.25 ppm; 4.21 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.0-4.1 3.6=100 HG3 PRO 57 - HB2 LYS 114 far 0 68 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 3750 from cnoeabs.peaks (2.76, 1.65, 33.25 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.0-4.2 4.9=100 HG3 MET 113 - HB2 LYS 114 far 10 97 10 - 4.4-7.6 HG3 GLN 111 - HB2 LYS 114 far 4 81 5 - 4.8-7.0 HB2 ASN 54 - HB2 LYS 114 far 0 98 0 - 9.4-12.8 HB3 TYR 119 - HB2 LYS 114 far 0 76 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3751 from cnoeabs.peaks (2.82, 1.65, 33.25 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.9-3.6 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 0 97 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 3752 from cnoeabs.peaks (8.12, 1.65, 33.25 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 LYS 114 OK 100 100 100 100 2.4-3.5 7420=100, 3764/1.8=77...(14) Violated in 0 structures by 0.00 A. Peak 3753 from cnoeabs.peaks (4.64, 1.44, 33.25 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.95: * HA GLN 111 + HB3 LYS 114 OK 95 100 95 100 4.0-5.2 3615=100, 3741/1.8=84...(13) HG1 THR 110 - HB3 LYS 114 far 0 100 0 - 7.3-9.3 Violated in 2 structures by 0.04 A. Peak 3754 from cnoeabs.peaks (7.38, 1.44, 33.25 ppm; 3.82 A increased from 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB3 LYS 114 OK 100 100 100 100 3.6-3.7 7404/1.8=94, 3.9=92...(16) Violated in 0 structures by 0.00 A. Peak 3755 from cnoeabs.peaks (4.00, 1.44, 33.25 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-2.6 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 3756 from cnoeabs.peaks (1.65, 1.44, 33.25 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 57 - HB3 LYS 114 far 0 100 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 3757 from cnoeabs.peaks (1.44, 1.44, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HB3 LYS 114 OK 100 100 - 100 Peak 3758 from cnoeabs.peaks (0.45, 1.44, 33.25 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3759 from cnoeabs.peaks (1.05, 1.44, 33.25 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 QG2 VAL 53 - HB3 LYS 114 poor 20 100 20 - 4.1-7.3 QG2 THR 110 - HB3 LYS 114 far 0 78 0 - 4.5-5.8 HB2 LEU 116 - HB3 LYS 114 far 0 89 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 3760 from cnoeabs.peaks (1.41, 1.44, 33.25 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.5-3.7 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 100 0 - 7.4-8.3 HG2 ARG 49 - HB3 LYS 114 far 0 81 0 - 7.7-10.4 HB2 ARG 109 - HB3 LYS 114 far 0 65 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3761 from cnoeabs.peaks (1.49, 1.44, 33.25 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.9-3.8 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 0 68 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 3762 from cnoeabs.peaks (2.76, 1.44, 33.25 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.9-3.3 4.9=100 HG3 GLN 111 + HB3 LYS 114 OK 43 81 55 98 6.0-8.7 3.9/3615=96...(3) HG3 MET 113 - HB3 LYS 114 far 10 97 10 - 5.1-8.4 HB2 ASN 54 - HB3 LYS 114 far 0 98 0 - 8.4-12.0 HB3 TYR 119 - HB3 LYS 114 far 0 76 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3763 from cnoeabs.peaks (2.82, 1.44, 33.25 ppm; 6.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-2.7 4.9=100 HB3 ASN 54 - HB3 LYS 114 far 5 97 5 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 3764 from cnoeabs.peaks (8.12, 1.44, 33.25 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB3 LYS 114 OK 100 100 100 100 3.3-4.4 7421=82, 7420/1.8=80...(12) Violated in 4 structures by 0.05 A. Peak 3765 from cnoeabs.peaks (7.38, 0.45, 24.49 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.7-3.0 7406=100, 7404/2.9=90...(22) Violated in 0 structures by 0.00 A. Peak 3766 from cnoeabs.peaks (4.00, 0.45, 24.49 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.4-3.6 3.6=100 HA MET 113 - HG2 LYS 114 far 0 100 0 - 5.0-6.3 HB THR 107 - HG2 LYS 114 far 0 87 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 3767 from cnoeabs.peaks (1.65, 0.45, 24.49 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 HB2 PRO 57 - HG2 LYS 114 far 0 100 0 - 6.9-10.1 HG13 ILE 136 - HG2 LYS 114 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 3768 from cnoeabs.peaks (1.44, 0.45, 24.49 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 LEU 66 - HG2 LYS 114 far 0 96 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3769 from cnoeabs.peaks (0.45, 0.45, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG2 LYS 114 OK 100 100 - 100 Peak 3770 from cnoeabs.peaks (1.05, 0.45, 24.49 ppm; 2.57 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 110 + HG2 LYS 114 OK 31 78 80 49 2.2-3.7 9290/2.9=16...(7) QG2 VAL 53 - HG2 LYS 114 far 0 100 0 - 6.2-9.1 HB2 LEU 116 - HG2 LYS 114 far 0 89 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 3771 from cnoeabs.peaks (1.41, 0.45, 24.49 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 109 - HG2 LYS 114 far 0 65 0 - 7.0-9.4 HG LEU 116 - HG2 LYS 114 far 0 100 0 - 7.3-8.8 HG2 ARG 49 - HG2 LYS 114 far 0 81 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3772 from cnoeabs.peaks (1.49, 0.45, 24.49 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 PRO 57 - HG2 LYS 114 far 0 68 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 3773 from cnoeabs.peaks (2.76, 0.45, 24.49 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.7-4.1 3.7=100 HG3 MET 113 - HG2 LYS 114 far 10 97 10 - 2.6-7.3 HG3 GLN 111 - HG2 LYS 114 far 0 81 0 - 5.0-8.0 Violated in 4 structures by 0.02 A. Peak 3774 from cnoeabs.peaks (2.82, 0.45, 24.49 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 ASN 54 - HG2 LYS 114 far 0 97 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 3776 from cnoeabs.peaks (7.38, 1.05, 24.49 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.6-3.9 7404/2.9=81, 7406/1.8=76...(17) Violated in 0 structures by 0.00 A. Peak 3777 from cnoeabs.peaks (4.00, 1.05, 24.49 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 3735=98, 3737/2.9=43...(22) HA MET 113 - HG3 LYS 114 far 0 100 0 - 5.2-7.2 Violated in 0 structures by 0.00 A. Peak 3778 from cnoeabs.peaks (1.65, 1.05, 24.49 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 HG13 ILE 136 - HG3 LYS 114 far 0 100 0 - 7.9-10.7 HB2 PRO 57 - HG3 LYS 114 far 0 100 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3779 from cnoeabs.peaks (1.44, 1.05, 24.49 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3780 from cnoeabs.peaks (0.45, 1.05, 24.49 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3781 from cnoeabs.peaks (1.05, 1.05, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 114 + HG3 LYS 114 OK 100 100 - 100 Peak 3782 from cnoeabs.peaks (1.41, 1.05, 24.49 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 109 - HG3 LYS 114 far 0 65 0 - 8.2-11.0 HG LEU 116 - HG3 LYS 114 far 0 100 0 - 8.3-9.5 HG2 ARG 49 - HG3 LYS 114 far 0 81 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3783 from cnoeabs.peaks (1.49, 1.05, 24.49 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 68 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3784 from cnoeabs.peaks (2.76, 1.05, 24.49 ppm; 3.72 A increased from 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.5-3.7 3.7=100 HG3 MET 113 - HG3 LYS 114 far 10 97 10 - 2.8-7.9 HG3 GLN 111 - HG3 LYS 114 far 0 81 0 - 6.6-9.2 Violated in 1 structures by 0.00 A. Peak 3785 from cnoeabs.peaks (2.82, 1.05, 24.49 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.5-3.6 3.7=100 HB3 ASN 54 - HG3 LYS 114 far 0 97 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3787 from cnoeabs.peaks (7.38, 1.41, 29.25 ppm; 5.15 A increased from 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HD2 LYS 114 OK 100 100 100 100 3.2-5.3 7404/3748=94...(26) Violated in 3 structures by 0.01 A. Peak 3788 from cnoeabs.peaks (4.00, 1.41, 29.25 ppm; 4.88 A increased from 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 4.2-5.0 4.8=100 HA MET 113 - HD2 LYS 114 far 0 100 0 - 6.6-8.5 HB THR 107 - HD2 LYS 114 far 0 87 0 - 8.9-11.9 Violated in 1 structures by 0.01 A. Peak 3789 from cnoeabs.peaks (1.65, 1.41, 29.25 ppm; 3.55 A increased from 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.6-3.7 3748=100, 3822/3826=44...(29) HB2 PRO 57 - HD2 LYS 114 far 0 100 0 - 6.2-9.2 HG13 ILE 136 - HD2 LYS 114 far 0 100 0 - 8.8-11.6 Violated in 1 structures by 0.01 A. Peak 3790 from cnoeabs.peaks (1.44, 1.41, 29.25 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.5-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 3791 from cnoeabs.peaks (0.45, 1.41, 29.25 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (1.05, 1.41, 29.25 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 110 + HD2 LYS 114 OK 45 78 70 83 1.9-4.2 9290=37, 10638/1.8=33...(11) QG2 VAL 53 - HD2 LYS 114 far 0 100 0 - 5.5-9.4 HB2 LEU 116 - HD2 LYS 114 far 0 89 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (1.41, 1.41, 29.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 114 + HD2 LYS 114 OK 100 100 - 100 Peak 3794 from cnoeabs.peaks (1.49, 1.41, 29.25 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - HD2 LYS 114 far 0 68 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 3795 from cnoeabs.peaks (2.76, 1.41, 29.25 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 - HD2 LYS 114 far 0 81 0 - 4.6-7.8 HG3 MET 113 - HD2 LYS 114 far 0 97 0 - 5.2-9.6 HB2 ASN 54 - HD2 LYS 114 far 0 98 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3796 from cnoeabs.peaks (2.82, 1.41, 29.25 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASN 54 - HD2 LYS 114 far 0 97 0 - 7.9-12.6 Violated in 0 structures by 0.00 A. Peak 3798 from cnoeabs.peaks (7.38, 1.49, 29.25 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HD3 LYS 114 OK 100 100 100 100 4.2-5.1 7409=89, 7404/3.6=88...(25) Violated in 4 structures by 0.03 A. Peak 3799 from cnoeabs.peaks (4.00, 1.49, 29.25 ppm; 3.96 A): 3 out of 5 assignments used, quality = 0.84: HA GLU 122 + HB2 GLU 122 OK 61 61 100 100 2.5-2.9 3.0=100 HA LYS 123 + HB2 GLU 122 OK 41 44 95 97 3.8-5.5 ~4079=37, ~7526=37...(14) * HA LYS 114 + HD3 LYS 114 OK 30 100 30 100 4.1-5.0 3737=100, 3777/2.9=72...(31) HA MET 113 - HD3 LYS 114 far 0 100 0 - 7.2-8.3 HB THR 107 - HD3 LYS 114 far 0 87 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3800 from cnoeabs.peaks (1.65, 1.49, 29.25 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.0-4.1 3.6=100 HB2 PRO 57 - HD3 LYS 114 far 5 100 5 - 7.3-9.8 HG2 ARG 124 - HB2 GLU 122 far 0 54 0 - 7.7-9.9 HD3 LYS 48 - HB2 GLU 122 far 0 41 0 - 9.1-12.4 HG13 ILE 136 - HD3 LYS 114 far 0 100 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (1.44, 1.49, 29.25 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.9-3.8 3.6=100 HB3 LYS 123 - HB2 GLU 122 far 0 54 0 - 4.7-7.0 HG LEU 126 - HB2 GLU 122 far 0 38 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (0.45, 1.49, 29.25 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3803 from cnoeabs.peaks (1.05, 1.49, 29.25 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 63 78 100 81 1.9-3.6 10638=34, 9290/1.8=33...(10) QG2 VAL 53 - HD3 LYS 114 far 0 100 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 3804 from cnoeabs.peaks (1.41, 1.49, 29.25 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HD3 LYS 114 far 0 65 0 - 7.8-11.4 HG2 ARG 49 - HB2 GLU 122 far 0 42 0 - 9.3-11.1 HG LEU 116 - HD3 LYS 114 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3805 from cnoeabs.peaks (1.49, 1.49, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD3 LYS 114 OK 100 100 - 100 HB2 GLU 122 + HB2 GLU 122 OK 48 48 - 100 Peak 3806 from cnoeabs.peaks (2.76, 1.49, 29.25 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 MET 113 - HD3 LYS 114 far 0 97 0 - 4.5-9.1 HG3 GLN 111 - HD3 LYS 114 far 0 81 0 - 5.2-8.2 HB3 TYR 119 - HB2 GLU 122 far 0 39 0 - 5.9-6.8 HB2 ASN 54 - HD3 LYS 114 far 0 98 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (2.82, 1.49, 29.25 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASN 54 - HD3 LYS 114 far 0 97 0 - 7.7-12.5 HB3 ASP 41 - HB2 GLU 122 far 0 42 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3809 from cnoeabs.peaks (7.38, 2.76, 42.01 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.83: H ASP 41 + HB2 ASP 41 OK 73 73 100 100 2.4-3.6 3.8=100 * H LYS 114 + HE2 LYS 114 OK 35 100 35 100 3.6-5.8 7404/3811=59...(19) H GLY 77 - HE3 LYS 76 far 0 67 0 - 5.9-7.4 H GLY 77 - HE2 LYS 76 far 0 68 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 3810 from cnoeabs.peaks (4.00, 2.76, 42.01 ppm; 4.63 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 3.9-4.9 3738=85, 3739/1.8=79...(19) HA GLU 37 + HB2 ASP 41 OK 32 52 95 65 3.7-5.7 6289/3.8=38, 4.9/796=27...(5) HA GLU 75 - HE3 LYS 76 far 0 74 0 - 6.9-8.1 HA GLU 75 - HE2 LYS 76 far 0 75 0 - 6.9-8.0 HA MET 113 - HE2 LYS 114 far 0 100 0 - 7.0-8.7 HA LEU 69 - HE3 LYS 76 far 0 96 0 - 7.6-10.6 HA LEU 69 - HE2 LYS 76 far 0 97 0 - 8.0-10.3 HB THR 107 - HE2 LYS 114 far 0 87 0 - 8.6-13.5 HA GLU 81 - HE3 LYS 76 far 0 69 0 - 8.7-11.0 HA GLU 81 - HE2 LYS 76 far 0 70 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3811 from cnoeabs.peaks (1.65, 2.76, 42.01 ppm; 4.31 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.0-4.2 3822/1.8=79, 3748/3.0=77...(20) HG2 ARG 89 - HE2 LYS 76 far 0 86 0 - 5.5-9.0 HG2 ARG 89 - HE3 LYS 76 far 0 85 0 - 5.6-8.8 HB2 PRO 57 - HE2 LYS 114 far 0 100 0 - 6.2-10.5 HD2 LYS 93 - HE2 LYS 76 far 0 60 0 - 8.0-10.0 HB VAL 71 - HE3 LYS 76 far 0 85 0 - 8.0-11.0 HD2 LYS 93 - HE3 LYS 76 far 0 59 0 - 8.0-11.4 HD2 LYS 48 - HB2 ASP 41 far 0 64 0 - 8.2-11.9 HD3 LYS 48 - HB2 ASP 41 far 0 52 0 - 8.3-10.4 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 8.3-10.6 HB2 MET 68 - HE3 LYS 76 far 0 91 0 - 8.6-12.1 HB2 MET 68 - HE2 LYS 76 far 0 91 0 - 8.8-11.3 HD3 LYS 93 - HE2 LYS 76 far 0 97 0 - 9.5-10.8 HD3 LYS 93 - HE3 LYS 76 far 0 96 0 - 9.7-12.2 HG13 ILE 136 - HE2 LYS 114 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3813 from cnoeabs.peaks (0.45, 2.76, 42.01 ppm; 3.99 A increased from 3.19 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.7-4.1 3.7=100 QG2 VAL 82 + HE2 LYS 76 OK 37 65 60 95 4.1-5.4 8664/3.0=37...(18) QG2 VAL 82 + HE3 LYS 76 OK 33 64 55 95 4.0-5.6 8664/3.0=37...(17) Violated in 0 structures by 0.00 A. Peak 3814 from cnoeabs.peaks (1.05, 2.76, 42.01 ppm; 3.71 A increased from 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.5-3.7 3.7=100 QG2 THR 110 + HE2 LYS 114 OK 24 78 35 87 2.5-5.8 9290/3.0=36...(16) QG2 VAL 53 - HE2 LYS 114 far 0 100 0 - 5.0-7.8 HG13 ILE 91 - HE3 LYS 76 far 0 95 0 - 5.1-7.3 HG13 ILE 91 - HE2 LYS 76 far 0 96 0 - 5.5-7.2 QG2 VAL 53 - HB2 ASP 41 far 0 75 0 - 8.3-10.8 HB2 LEU 116 - HE2 LYS 114 far 0 89 0 - 8.4-11.1 HG2 ARG 35 - HB2 ASP 41 far 0 61 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 3815 from cnoeabs.peaks (1.41, 2.76, 42.01 ppm; 3.19 A increased from 3.00 A): 1 out of 9 assignments used, quality = 1.00: * HD2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HE3 LYS 76 far 0 80 0 - 4.2-6.5 HG12 ILE 91 - HE2 LYS 76 far 0 81 0 - 4.5-6.2 HG2 LYS 36 - HB2 ASP 41 far 0 74 0 - 6.7-9.9 HB2 ARG 109 - HE2 LYS 114 far 0 65 0 - 7.4-13.4 HG LEU 116 - HE2 LYS 114 far 0 100 0 - 7.6-10.4 HG3 LYS 93 - HE2 LYS 76 far 0 95 0 - 8.3-9.3 HG3 LYS 93 - HE3 LYS 76 far 0 94 0 - 8.8-10.8 HG2 ARG 49 - HE2 LYS 114 far 0 81 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (1.49, 2.76, 42.01 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 far 0 57 0 - 5.8-8.3 HG3 PRO 57 - HE2 LYS 114 far 0 68 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 57 0 - 6.5-8.4 HG3 LYS 86 - HE3 LYS 76 far 0 67 0 - 9.4-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 48 0 - 9.5-11.6 HG3 LYS 86 - HE2 LYS 76 far 0 68 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3817 from cnoeabs.peaks (2.76, 2.76, 42.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 97 97 - 100 HE3 LYS 76 + HE3 LYS 76 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 66 66 - 100 Peak 3818 from cnoeabs.peaks (2.82, 2.76, 42.01 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 + HB2 ASP 41 OK 54 54 100 100 1.8-1.8 1.8=100 HB2 ASP 40 - HB2 ASP 41 far 0 73 0 - 5.5-7.1 HB3 ASN 54 - HE2 LYS 114 far 0 97 0 - 5.6-11.7 Violated in 0 structures by 0.00 A. Peak 3820 from cnoeabs.peaks (7.38, 2.82, 42.01 ppm; 4.67 A increased from 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HE3 LYS 114 OK 100 100 100 100 4.3-5.0 7404/3822=73...(18) Violated in 3 structures by 0.04 A. Peak 3821 from cnoeabs.peaks (4.00, 2.82, 42.01 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-4.7 3739=100, 3737/3.0=81...(27) HA MET 113 - HE3 LYS 114 far 0 100 0 - 6.9-8.3 HB THR 107 - HE3 LYS 114 far 0 87 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3822 from cnoeabs.peaks (1.65, 2.82, 42.01 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-3.6 4.9=88, 3748/3826=87...(22) HB2 PRO 57 - HE3 LYS 114 far 0 100 0 - 6.2-10.9 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (0.45, 2.82, 42.01 ppm; 3.68 A increased from 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.9-3.7 3.7=100 Violated in 2 structures by 0.00 A. Peak 3825 from cnoeabs.peaks (1.05, 2.82, 42.01 ppm; 3.61 A increased from 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.5-3.6 3.7=95, 1.8/3824=72...(16) QG2 THR 110 + HE3 LYS 114 OK 23 78 35 84 3.5-5.8 9290/3826=35...(12) QG2 VAL 53 - HE3 LYS 114 far 0 100 0 - 4.3-7.3 HB2 LEU 116 - HE3 LYS 114 far 0 89 0 - 8.8-10.3 QD2 LEU 26 - HE3 LYS 114 far 0 78 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3826 from cnoeabs.peaks (1.41, 2.82, 42.01 ppm; 2.85 A): 1 out of 4 assignments used, quality = 0.98: * HD2 LYS 114 + HE3 LYS 114 OK 98 100 100 98 2.4-3.0 3.0=87, 2.9/3824=34...(9) HG LEU 116 - HE3 LYS 114 far 0 100 0 - 7.7-9.6 HG2 ARG 49 - HE3 LYS 114 far 0 81 0 - 8.7-11.8 HB2 ARG 109 - HE3 LYS 114 far 0 65 0 - 9.1-12.6 Violated in 4 structures by 0.02 A. Peak 3827 from cnoeabs.peaks (1.49, 2.82, 42.01 ppm; 3.07 A increased from 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 57 - HE3 LYS 114 far 0 68 0 - 6.3-10.7 Violated in 0 structures by 0.00 A. Peak 3828 from cnoeabs.peaks (2.76, 2.82, 42.01 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 111 - HE3 LYS 114 far 0 81 0 - 4.8-8.8 HG3 MET 113 - HE3 LYS 114 far 0 97 0 - 6.0-9.7 HB2 ASN 54 - HE3 LYS 114 far 0 98 0 - 7.6-12.5 Violated in 0 structures by 0.00 A. Peak 3829 from cnoeabs.peaks (2.82, 2.82, 42.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 114 + HE3 LYS 114 OK 100 100 - 100 Peak 3831 from cnoeabs.peaks (8.12, 4.51, 60.60 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA TYR 115 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3832 from cnoeabs.peaks (4.51, 4.51, 60.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HA TYR 115 OK 100 100 - 100 Peak 3833 from cnoeabs.peaks (2.95, 4.51, 60.60 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3834 from cnoeabs.peaks (2.69, 4.51, 60.60 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HA TYR 115 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 MET 46 + HA TYR 115 OK 45 56 100 81 3.6-4.6 4.2/10488=69...(6) HB2 PHE 43 - HA TYR 115 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3835 from cnoeabs.peaks (7.31, 4.51, 60.60 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.3 3.7=99, 7431/3.0=63...(14) H PHE 67 - HA TYR 115 far 0 91 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3839 from cnoeabs.peaks (8.12, 2.95, 41.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3840 from cnoeabs.peaks (4.51, 2.95, 41.04 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3841 from cnoeabs.peaks (2.95, 2.95, 41.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HB2 TYR 115 OK 100 100 - 100 Peak 3842 from cnoeabs.peaks (2.69, 2.95, 41.04 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HB2 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB2 TYR 115 far 0 57 0 - 4.6-6.6 HB2 PHE 43 - HB2 TYR 115 far 0 100 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3843 from cnoeabs.peaks (7.31, 2.95, 41.04 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB2 TYR 115 far 0 92 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3847 from cnoeabs.peaks (8.12, 2.69, 41.04 ppm; 4.18 A): 3 out of 5 assignments used, quality = 1.00: * H TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.5-3.7 4.0=100 H HIS 14 + HB3 ASP 13 OK 74 78 100 95 2.6-4.7 4.5=77, 117/1.8=51, 4.6/6012=51 H ASP 16 + HB3 ASP 16 OK 65 65 100 100 2.3-4.0 4.0=100 H ASP 16 - HB3 ASP 13 far 6 65 10 - 3.8-10.7 H HIS 14 - HB3 ASP 16 far 0 78 0 - 5.6-9.5 Violated in 0 structures by 0.00 A. Peak 3848 from cnoeabs.peaks (4.51, 2.69, 41.04 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * HA TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.4-3.0 2.9=100 HA ASP 13 + HB3 ASP 13 OK 70 70 100 100 2.5-3.0 3.0=100 HA HIS 14 - HB3 ASP 13 far 9 94 10 - 4.4-6.3 HA HIS 14 - HB3 ASP 16 far 0 94 0 - 4.6-9.1 HA ASP 13 - HB3 ASP 16 far 0 70 0 - 5.2-11.9 Violated in 0 structures by 0.00 A. Peak 3849 from cnoeabs.peaks (2.95, 2.69, 41.04 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TYR 115 + HB3 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 61 - HB3 ASP 13 poor 16 82 20 - 3.4-8.5 HE3 LYS 61 - HB3 ASP 13 far 12 82 15 - 3.8-8.2 HB2 HIS 14 - HB3 ASP 16 far 9 60 15 - 2.7-8.9 HB2 HIS 14 - HB3 ASP 13 far 0 60 0 - 5.4-7.4 HE2 LYS 61 - HB3 ASP 16 far 0 82 0 - 6.9-16.1 HE3 LYS 61 - HB3 ASP 16 far 0 82 0 - 7.0-15.5 HB3 TYR 27 - HB3 ASP 16 far 0 78 0 - 9.4-22.1 HB3 PHE 67 - HB3 TYR 115 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3850 from cnoeabs.peaks (2.69, 2.69, 41.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HB3 TYR 115 OK 100 100 - 100 HB3 ASP 13 + HB3 ASP 13 OK 94 94 - 100 HB3 ASP 16 + HB3 ASP 16 OK 93 93 - 100 Peak 3851 from cnoeabs.peaks (7.31, 2.69, 41.04 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: * QD TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HZ2 TRP 17 - HB3 ASP 13 far 4 72 5 - 4.6-8.0 HZ2 TRP 17 - HB3 ASP 16 far 0 72 0 - 6.8-11.2 H PHE 67 - HB3 TYR 115 far 0 92 0 - 7.5-8.6 QD TYR 115 - HB3 ASP 16 far 0 95 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 3853 from cnoeabs.peaks (8.38, 2.69, 41.04 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB3 TYR 115 OK 100 100 100 100 2.0-3.5 4.7=79, 7433/7430=72...(14) H TYR 117 - HB3 TYR 115 poor 17 81 25 82 4.6-5.6 9386=33, 9390/2.9=32...(9) Violated in 0 structures by 0.00 A. Peak 3855 from cnoeabs.peaks (4.73, 4.73, 54.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HA LEU 116 OK 100 100 - 100 Peak 3857 from cnoeabs.peaks (0.68, 4.73, 54.64 ppm; 6.16 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + HA LEU 116 OK 100 100 100 100 2.3-2.4 3.0=100 QD2 LEU 66 + HA LEU 116 OK 80 97 85 97 5.2-7.2 ~10294=67, 9900/3.9=52...(8) QD2 LEU 39 + HA LEU 116 OK 50 97 90 57 6.3-6.9 3897/3.9=31, 3889/4.0=30 QD1 ILE 83 - HA LEU 116 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3862 from cnoeabs.peaks (8.38, 1.04, 44.17 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.6-3.0 3.9=100 H TYR 117 + HB2 LEU 116 OK 81 81 100 100 2.9-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3863 from cnoeabs.peaks (4.73, 1.04, 44.17 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HB2 LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 117 + HB2 LEU 116 OK 83 83 100 100 4.0-4.7 ~7453=44, 3871/1.8=38...(22) Violated in 0 structures by 0.00 A. Peak 3864 from cnoeabs.peaks (1.04, 1.04, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 116 + HB2 LEU 116 OK 100 100 - 100 Peak 3865 from cnoeabs.peaks (0.68, 1.04, 44.17 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + HB2 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 66 - HB2 LEU 116 far 0 97 0 - 5.3-6.9 QD2 LEU 39 - HB2 LEU 116 far 0 97 0 - 6.6-7.5 QD1 ILE 83 - HB2 LEU 116 far 0 100 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 3866 from cnoeabs.peaks (1.40, 1.04, 44.17 ppm; 4.88 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 LEU 69 + HB2 LEU 116 OK 64 85 75 100 5.1-6.3 ~9378=50, ~9378=44...(34) HD2 LYS 114 - HB2 LEU 116 far 0 100 0 - 9.5-11.2 HB2 ARG 109 - HB2 LEU 116 far 0 78 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3867 from cnoeabs.peaks (0.99, 1.04, 44.17 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.1-2.4 3.1=100 QD2 LEU 116 + HB2 LEU 116 OK 85 85 100 100 3.2-3.2 3.2=100 QD2 LEU 69 - HB2 LEU 116 poor 19 83 25 91 3.8-5.1 ~10228=23, ~10296=22...(25) QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 3868 from cnoeabs.peaks (1.01, 1.04, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB2 LEU 116 + HB2 LEU 116 OK 60 60 - 100 Reference assignment not found: QD2 LEU 116 - HB2 LEU 116 Peak 3869 from cnoeabs.peaks (8.40, 1.04, 44.17 ppm; 6.15 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + HB2 LEU 116 OK 100 100 100 100 2.9-4.4 4.5=100 H LEU 116 + HB2 LEU 116 OK 81 81 100 100 2.6-3.0 3.9=100 H GLU 75 - HB2 LEU 116 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3870 from cnoeabs.peaks (8.38, 0.68, 44.17 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB3 LEU 116 OK 100 100 100 100 3.6-3.9 3.9=100 H TYR 117 + HB3 LEU 116 OK 81 81 100 100 4.0-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 3871 from cnoeabs.peaks (4.73, 0.68, 44.17 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-2.4 3.0=100 HA TYR 117 + HB3 LEU 116 OK 83 83 100 100 4.8-5.2 ~7453=44, 3863/1.8=38...(22) Violated in 0 structures by 0.00 A. Peak 3872 from cnoeabs.peaks (1.04, 0.68, 44.17 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 116 + HB3 LEU 116 OK 60 60 100 100 2.3-2.5 3.2=100 QD2 LEU 69 - HB3 LEU 116 far 0 63 0 - 5.0-5.8 QG2 VAL 53 - HB3 LEU 116 far 0 87 0 - 7.4-8.4 HG13 ILE 91 - HB3 LEU 116 far 0 96 0 - 9.5-10.6 QG2 THR 110 - HB3 LEU 116 far 0 100 0 - 9.7-10.7 HG3 LYS 114 - HB3 LEU 116 far 0 89 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3873 from cnoeabs.peaks (0.68, 0.68, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 116 + HB3 LEU 116 OK 100 100 - 100 Peak 3874 from cnoeabs.peaks (1.40, 0.68, 44.17 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 116 + HB3 LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 69 - HB3 LEU 116 far 0 85 0 - 5.5-6.5 HB3 LEU 39 - HB3 LEU 116 far 0 68 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3875 from cnoeabs.peaks (0.99, 0.68, 44.17 ppm; 4.11 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.2-2.6 3.1=100 QD2 LEU 116 + HB3 LEU 116 OK 85 85 100 100 2.3-2.5 3.2=100 QD2 LEU 69 - HB3 LEU 116 far 0 83 0 - 5.0-5.8 QD1 LEU 29 - HB3 LEU 116 far 0 63 0 - 7.9-9.0 HB2 LEU 39 - HB3 LEU 116 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3876 from cnoeabs.peaks (1.01, 0.68, 44.17 ppm; 4.23 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-2.5 3.2=100 QD1 LEU 116 + HB3 LEU 116 OK 85 85 100 100 2.2-2.6 3.1=100 HB2 LEU 116 + HB3 LEU 116 OK 60 60 100 100 1.8-1.8 1.8=100 QD2 LEU 69 - HB3 LEU 116 far 0 100 0 - 5.0-5.8 HB2 LEU 39 - HB3 LEU 116 far 0 63 0 - 9.5-11.0 QG2 THR 110 - HB3 LEU 116 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3877 from cnoeabs.peaks (8.40, 0.68, 44.17 ppm; 5.64 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + HB3 LEU 116 OK 100 100 100 100 4.0-4.5 4.5=100 H LEU 116 + HB3 LEU 116 OK 81 81 100 100 3.6-3.9 3.9=100 H GLU 75 - HB3 LEU 116 far 0 97 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3878 from cnoeabs.peaks (8.38, 1.40, 26.69 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 116 + HG LEU 116 OK 100 100 100 100 1.9-2.7 4.9=100 H TYR 117 + HG LEU 116 OK 79 81 100 98 3.9-5.4 4.5/7444=72, 3901/2.1=42...(12) H TYR 117 - HG2 ARG 49 far 0 51 0 - 6.8-8.7 H LEU 116 - HG2 ARG 49 far 0 72 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 3879 from cnoeabs.peaks (4.73, 1.40, 26.69 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 116 + HG LEU 116 OK 100 100 100 100 3.2-3.5 3.6=100 HA TYR 117 + HG LEU 116 OK 83 83 100 100 5.9-6.7 2.9/7453=76...(17) HA THR 51 + HG2 ARG 49 OK 70 70 100 100 4.7-6.2 ~8221=88, ~8226=87...(24) HA LEU 116 - HG2 ARG 49 far 0 72 0 - 8.1-9.8 HA TYR 117 - HG2 ARG 49 far 0 53 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (1.04, 1.40, 26.69 ppm; 3.68 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.4-2.6 3.0=100 QD2 LEU 69 + HG LEU 116 OK 62 63 100 98 3.3-4.1 ~10228=36, ~10296=35...(30) QD2 LEU 116 + HG LEU 116 OK 60 60 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 far 0 87 0 - 5.4-6.8 QG2 VAL 53 - HG2 ARG 49 far 0 56 0 - 6.6-7.3 QG2 THR 110 - HG LEU 116 far 0 100 0 - 7.8-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 36 0 - 8.0-9.7 HG3 LYS 114 - HG LEU 116 far 0 89 0 - 8.3-9.5 HG3 LYS 114 - HG2 ARG 49 far 0 58 0 - 9.0-12.0 HG13 ILE 91 - HG LEU 116 far 0 96 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3881 from cnoeabs.peaks (0.68, 1.40, 26.69 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 116 + HG LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 83 97 85 100 3.2-4.9 ~9393=49, ~9393=48...(25) QD2 LEU 39 - HG LEU 116 far 0 97 0 - 5.0-6.2 QD1 ILE 83 - HG LEU 116 far 0 100 0 - 8.8-10.0 QD2 LEU 66 - HG2 ARG 49 far 0 67 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 3882 from cnoeabs.peaks (1.40, 1.40, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 116 + HG LEU 116 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 59 59 - 100 Peak 3883 from cnoeabs.peaks (0.99, 1.40, 26.69 ppm; 3.15 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 116 + HG LEU 116 OK 85 85 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 59 83 75 95 3.3-4.1 ~10228=25, ~10296=25...(29) QD1 LEU 29 - HG LEU 116 far 0 63 0 - 6.8-8.1 HB2 LEU 39 - HG LEU 116 far 0 98 0 - 7.8-10.2 QD2 LEU 116 - HG2 ARG 49 far 0 55 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 3884 from cnoeabs.peaks (1.01, 1.40, 26.69 ppm; 3.75 A): 4 out of 7 assignments used, quality = 1.00: * QD2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 99 100 100 99 3.3-4.1 ~10228=37, ~10296=36...(30) QD1 LEU 116 + HG LEU 116 OK 85 85 100 100 2.1-2.1 2.1=100 HB2 LEU 116 + HG LEU 116 OK 60 60 100 100 2.4-2.6 3.0=100 HB2 LEU 39 - HG LEU 116 far 0 63 0 - 7.8-10.2 QG2 THR 110 - HG LEU 116 far 0 73 0 - 7.8-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 72 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 3885 from cnoeabs.peaks (8.40, 1.40, 26.69 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 117 + HG LEU 116 OK 99 100 100 99 3.9-5.4 4.5/7444=71, 3901/2.1=52...(12) H LEU 116 + HG LEU 116 OK 81 81 100 100 1.9-2.7 4.9=100 H TYR 117 - HG2 ARG 49 far 0 72 0 - 6.8-8.7 H LEU 116 - HG2 ARG 49 far 0 51 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 3886 from cnoeabs.peaks (8.38, 0.99, 27.97 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.4-4.1 4.6=100 H TYR 117 + QD1 LEU 116 OK 80 81 100 99 4.6-5.7 7453/2.1=50, 3901/2.1=46...(12) Violated in 0 structures by 0.00 A. Peak 3887 from cnoeabs.peaks (4.73, 0.99, 27.97 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.8-4.0 4.0=100 HA TYR 117 + QD1 LEU 116 OK 83 83 100 100 5.6-6.2 ~7453=49, 2.9/3893=48...(18) Violated in 0 structures by 0.00 A. Peak 3888 from cnoeabs.peaks (1.04, 0.99, 27.97 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.4 3.1=100 QD2 LEU 69 + QD1 LEU 116 OK 63 63 100 100 2.2-2.8 2.1/10228=71...(31) QD2 LEU 116 + QD1 LEU 116 OK 60 60 100 100 1.9-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 0 87 0 - 5.9-6.9 HG13 ILE 91 - QD1 LEU 116 far 0 96 0 - 7.0-7.2 QG2 THR 110 - QD1 LEU 116 far 0 100 0 - 7.6-8.9 HG3 LYS 114 - QD1 LEU 116 far 0 89 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (0.68, 0.99, 27.97 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.2-2.6 3.1=100 QD2 LEU 39 + QD1 LEU 116 OK 81 97 90 93 3.7-4.6 11497/10690=30...(17) QD2 LEU 66 + QD1 LEU 116 OK 78 97 80 100 3.5-4.4 2.1/9393=73...(25) QD1 ILE 83 - QD1 LEU 116 far 0 100 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3890 from cnoeabs.peaks (1.40, 0.99, 27.97 ppm; 3.43 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 + QD1 LEU 116 OK 84 85 100 99 2.2-2.9 3.2/10228=40...(34) HB3 LEU 39 - QD1 LEU 116 far 0 68 0 - 6.7-8.6 HG12 ILE 91 - QD1 LEU 116 far 0 76 0 - 8.2-8.4 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 8.3-11.1 HB2 ARG 109 - QD1 LEU 116 far 0 78 0 - 8.7-9.9 HD2 LYS 114 - QD1 LEU 116 far 0 100 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 3891 from cnoeabs.peaks (0.99, 0.99, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 116 + QD1 LEU 116 OK 100 100 - 100 Peak 3892 from cnoeabs.peaks (1.01, 0.99, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 116 + QD1 LEU 116 OK 85 85 - 100 Reference assignment not found: QD2 LEU 116 - QD1 LEU 116 Peak 3893 from cnoeabs.peaks (8.40, 0.99, 27.97 ppm; 5.29 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + QD1 LEU 116 OK 99 100 100 99 4.6-5.7 3901/2.1=52, 7454=51...(12) H LEU 116 + QD1 LEU 116 OK 81 81 100 100 3.4-4.1 4.6=100 H GLU 75 - QD1 LEU 116 far 0 97 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 3894 from cnoeabs.peaks (8.38, 1.01, 24.27 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.6-3.5 7444/2.1=85, 5.0=71...(18) H TYR 117 + QD2 LEU 116 OK 76 81 100 94 4.0-4.4 9386/9377=27...(16) Violated in 0 structures by 0.00 A. Peak 3895 from cnoeabs.peaks (4.73, 1.01, 24.27 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.0-2.3 3.9=100 HA TYR 117 + QD2 LEU 116 OK 83 83 100 100 5.7-6.1 2.9/3901=54...(18) HA THR 51 - QD2 LEU 116 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3896 from cnoeabs.peaks (1.04, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: QD2 LEU 116 + QD2 LEU 116 OK 60 60 - 100 Reference assignment not found: HB2 LEU 116 - QD2 LEU 116 Peak 3897 from cnoeabs.peaks (0.68, 1.01, 24.27 ppm; 3.16 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 99 100 100 99 2.3-2.5 3.2=99 QD2 LEU 39 + QD2 LEU 116 OK 83 97 95 91 3.2-3.8 8122/9392=33...(16) QD2 LEU 66 + QD2 LEU 116 OK 82 97 85 100 2.4-4.0 8405/9392=38...(34) QD1 ILE 83 - QD2 LEU 116 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (1.40, 1.01, 24.27 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 - QD2 LEU 116 far 0 85 0 - 4.4-5.0 HB3 LEU 39 - QD2 LEU 116 far 0 68 0 - 5.5-7.2 HG2 ARG 49 - QD2 LEU 116 far 0 90 0 - 8.0-9.7 HB2 ARG 35 - QD2 LEU 116 far 0 100 0 - 8.4-10.6 HD2 LYS 114 - QD2 LEU 116 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (0.99, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 116 + QD2 LEU 116 OK 85 85 - 100 Reference assignment not found: QD1 LEU 116 - QD2 LEU 116 Peak 3900 from cnoeabs.peaks (1.01, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 116 + QD2 LEU 116 OK 100 100 - 100 Peak 3901 from cnoeabs.peaks (8.40, 1.01, 24.27 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + QD2 LEU 116 OK 98 100 100 98 4.0-4.4 9386/9377=42...(16) H LEU 116 + QD2 LEU 116 OK 81 81 100 100 2.6-3.5 5.0=81, 7444/2.1=64...(18) H GLU 75 - QD2 LEU 116 far 0 97 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (4.75, 4.75, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 117 + HA TYR 117 OK 100 100 - 100 Peak 3908 from cnoeabs.peaks (8.40, 3.45, 37.52 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.5-2.9 3.9=100 H LEU 116 + HB2 TYR 117 OK 75 81 100 93 4.1-5.5 3914/1.8=34...(14) Violated in 0 structures by 0.00 A. Peak 3909 from cnoeabs.peaks (4.75, 3.45, 37.52 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 117 + HB2 TYR 117 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 116 + HB2 TYR 117 OK 78 83 100 95 4.7-5.4 2.9/3908=39, 3915/1.8=36...(9) HA THR 51 - HB2 TYR 117 far 0 68 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 3910 from cnoeabs.peaks (3.45, 3.45, 37.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 117 + HB2 TYR 117 OK 100 100 - 100 Peak 3911 from cnoeabs.peaks (3.22, 3.45, 37.52 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 117 + HB2 TYR 117 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 46 - HB2 TYR 117 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 3912 from cnoeabs.peaks (7.14, 3.45, 37.52 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.3-2.5 2.7=100 QE PHE 45 - HB2 TYR 117 far 0 85 0 - 5.6-6.6 QE TYR 115 - HB2 TYR 117 far 0 87 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3914 from cnoeabs.peaks (8.40, 3.22, 37.52 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.4-3.5 3.9=100 H LEU 116 + HB3 TYR 117 OK 73 81 100 91 3.8-5.0 3908/1.8=34...(13) Violated in 0 structures by 0.00 A. Peak 3915 from cnoeabs.peaks (4.75, 3.22, 37.52 ppm; 6.38 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.3-2.5 3.0=100 HA LEU 116 + HB3 TYR 117 OK 81 83 100 97 4.8-5.7 2.9/3914=39, 3909/1.8=39...(11) HA THR 51 - HB3 TYR 117 far 0 68 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3916 from cnoeabs.peaks (3.45, 3.22, 37.52 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 117 + HB3 TYR 117 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3917 from cnoeabs.peaks (3.22, 3.22, 37.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 117 + HB3 TYR 117 OK 100 100 - 100 Peak 3918 from cnoeabs.peaks (7.14, 3.22, 37.52 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.6-2.8 2.7=100 QE PHE 45 - HB3 TYR 117 far 0 85 0 - 7.0-8.0 QE TYR 115 - HB3 TYR 117 far 0 87 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (2.09, 3.83, 49.98 ppm; 4.97 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 ARG 49 + HD2 PRO 118 OK 45 90 50 100 4.7-8.0 ~10983=61, ~11511=52...(19) HG2 GLU 122 - HD2 PRO 118 far 0 98 0 - 7.1-9.5 HB VAL 53 - HD2 PRO 118 far 0 97 0 - 8.6-11.1 HB2 PRO 129 - HD2 PRO 118 far 0 97 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3928 from cnoeabs.peaks (2.14, 3.83, 49.98 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3929 from cnoeabs.peaks (3.83, 3.83, 49.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD2 PRO 118 OK 100 100 - 100 Peak 3930 from cnoeabs.peaks (4.06, 3.83, 49.98 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 53 - HD2 PRO 118 far 0 92 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3934 from cnoeabs.peaks (2.42, 4.06, 49.98 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 QE MET 46 + HD3 PRO 118 OK 99 100 100 99 4.2-5.4 10478/4.8=80...(10) HG2 MET 46 - HD3 PRO 118 far 3 57 5 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 3935 from cnoeabs.peaks (2.09, 4.06, 49.98 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HD3 PRO 118 OK 68 90 75 100 4.0-8.1 ~10983=70, ~11511=60...(19) HG2 GLU 122 - HD3 PRO 118 far 0 98 0 - 7.4-9.7 HB2 PRO 129 - HD3 PRO 118 far 0 97 0 - 7.8-9.1 HB VAL 53 - HD3 PRO 118 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3936 from cnoeabs.peaks (2.14, 4.06, 49.98 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (3.83, 4.06, 49.98 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 110 - HD3 PRO 118 far 0 90 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 3938 from cnoeabs.peaks (4.06, 4.06, 49.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HD3 PRO 118 OK 100 100 - 100 Peak 3940 from cnoeabs.peaks (4.28, 4.28, 66.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 118 + HA PRO 118 OK 100 100 - 100 Peak 3941 from cnoeabs.peaks (1.92, 4.28, 66.72 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 122 - HA PRO 118 far 0 83 0 - 4.6-5.7 HB3 LEU 132 - HA PRO 118 far 0 100 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 3942 from cnoeabs.peaks (2.42, 4.28, 66.72 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 46 - HA PRO 118 far 0 100 0 - 6.8-7.9 HG2 MET 46 - HA PRO 118 far 0 57 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3943 from cnoeabs.peaks (2.09, 4.28, 66.72 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 GLU 122 - HA PRO 118 far 5 98 5 - 5.0-6.8 HD2 ARG 49 - HA PRO 118 far 0 90 0 - 5.1-8.2 HB2 PRO 129 - HA PRO 118 far 0 97 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 3944 from cnoeabs.peaks (2.14, 4.28, 66.72 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3947 from cnoeabs.peaks (7.86, 4.28, 66.72 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + HA PRO 118 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3948 from cnoeabs.peaks (4.28, 1.92, 30.04 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 97 97 100 100 2.4-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 86 0 - 5.3-7.1 HA ARG 49 - HB2 PRO 118 far 0 99 0 - 7.2-8.1 HA ALA 135 - HB2 ARG 140 far 0 80 0 - 8.5-9.3 HA2 GLY 50 - HB2 PRO 118 far 0 87 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3949 from cnoeabs.peaks (1.92, 1.92, 30.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 118 + HB2 PRO 118 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 96 96 - 100 Peak 3950 from cnoeabs.peaks (2.42, 1.92, 30.04 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 - HB2 PRO 118 far 0 100 0 - 5.7-6.9 HG3 GLN 133 - HB2 ARG 140 far 0 98 0 - 7.5-9.1 HG2 MET 46 - HB2 PRO 118 far 0 57 0 - 7.7-9.5 HG2 GLN 133 - HB2 ARG 140 far 0 97 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3951 from cnoeabs.peaks (2.09, 1.92, 30.04 ppm; 3.31 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB2 PRO 118 OK 59 90 70 93 2.8-5.5 1.8/11511=34, ~10983=26...(21) HG2 GLU 122 - HB2 PRO 118 far 10 98 10 - 3.6-7.1 HB2 PRO 129 - HB2 PRO 118 far 0 97 0 - 7.1-10.2 HB3 GLU 142 - HB2 ARG 140 far 0 93 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 3952 from cnoeabs.peaks (2.14, 1.92, 30.04 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLN 133 - HB2 ARG 140 far 0 96 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3954 from cnoeabs.peaks (4.06, 1.92, 30.04 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3956 from cnoeabs.peaks (4.28, 2.42, 30.04 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 49 - HB3 PRO 118 far 0 99 0 - 6.9-8.2 HA2 GLY 50 - HB3 PRO 118 far 0 87 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3957 from cnoeabs.peaks (1.92, 2.42, 30.04 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 122 - HB3 PRO 118 far 8 83 10 - 4.4-6.3 HB3 LEU 132 - HB3 PRO 118 far 0 100 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 3958 from cnoeabs.peaks (2.42, 2.42, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 118 + HB3 PRO 118 OK 100 100 - 100 Peak 3959 from cnoeabs.peaks (2.09, 2.42, 30.04 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB3 PRO 118 OK 76 90 85 99 2.8-6.4 ~11511=45, ~10983=42...(21) HG2 GLU 122 - HB3 PRO 118 far 5 98 5 - 4.5-7.4 HB2 PRO 129 - HB3 PRO 118 far 0 97 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (2.14, 2.42, 30.04 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3961 from cnoeabs.peaks (3.83, 2.42, 30.04 ppm; 6.52 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.9-4.0 3.0=100 HA3 GLY 50 - HB3 PRO 118 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3962 from cnoeabs.peaks (4.06, 2.42, 30.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3964 from cnoeabs.peaks (4.28, 2.09, 28.90 ppm; 6.77 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG2 PRO 118 far 5 99 5 - 7.3-8.8 HA ILE 56 - HB3 GLN 25 far 0 33 0 - 8.5-10.3 HA2 GLY 50 - HG2 PRO 118 far 0 87 0 - 8.9-10.7 HA THR 18 - HB3 GLN 25 far 0 63 0 - 9.4-15.4 HA LEU 95 - HB3 GLN 25 far 0 63 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3965 from cnoeabs.peaks (1.92, 2.09, 28.90 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 - HB3 GLN 25 far 0 67 0 - 4.5-19.0 HG2 PRO 12 - HB3 GLN 25 far 0 66 0 - 5.0-17.6 HB2 LYS 24 - HB3 GLN 25 far 0 47 0 - 5.3-6.8 HB3 GLU 122 - HG2 PRO 118 far 0 83 0 - 5.5-7.3 HB2 GLN 62 - HB3 GLN 25 far 0 66 0 - 6.4-8.7 HB2 MET 59 - HB3 GLN 25 far 0 67 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3966 from cnoeabs.peaks (2.42, 2.09, 28.90 ppm; 4.88 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG2 PRO 118 OK 85 100 100 85 3.9-5.0 3974/1.8=32...(10) HG3 GLN 25 + HB3 GLN 25 OK 53 53 100 100 2.3-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 far 0 57 0 - 6.1-7.2 HG2 MET 11 - HB3 GLN 25 far 0 45 0 - 6.5-19.3 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.7-10.8 HG3 GLN 47 - HG2 PRO 118 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3967 from cnoeabs.peaks (2.09, 2.09, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 118 + HG2 PRO 118 OK 100 100 - 100 HB3 GLN 25 + HB3 GLN 25 OK 63 63 - 100 Peak 3968 from cnoeabs.peaks (2.14, 2.09, 28.90 ppm; 2.90 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 25 + HB3 GLN 25 OK 33 33 100 100 1.8-1.8 1.8=100 HG LEU 29 - HB3 GLN 25 far 0 49 0 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 3969 from cnoeabs.peaks (3.83, 2.09, 28.90 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA3 GLY 50 - HG2 PRO 118 far 0 99 0 - 9.5-11.2 HA LEU 66 - HB3 GLN 25 far 0 66 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3970 from cnoeabs.peaks (4.06, 2.09, 28.90 ppm; 3.85 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLN 25 + HB3 GLN 25 OK 45 45 100 100 2.4-3.0 2.9=100 HA LEU 26 + HB3 GLN 25 OK 37 65 60 93 4.2-5.5 9775/2.9=31, 2.9/6075=27...(22) HA LYS 24 - HB3 GLN 25 far 0 66 0 - 5.5-5.9 HA VAL 53 - HG2 PRO 118 far 0 92 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3972 from cnoeabs.peaks (4.28, 2.14, 28.90 ppm; 5.72 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG3 PRO 118 far 0 99 0 - 6.7-8.4 HA3 GLY 78 - HB2 GLU 75 far 0 71 0 - 7.6-7.8 HA2 GLY 50 - HG3 PRO 118 far 0 87 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 3973 from cnoeabs.peaks (1.92, 2.14, 28.90 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 68 - HB2 GLU 75 far 0 62 0 - 5.7-6.1 HB3 GLU 122 - HG3 PRO 118 far 0 83 0 - 5.7-7.6 HB3 LEU 69 - HB2 GLU 75 far 0 59 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3974 from cnoeabs.peaks (2.42, 2.14, 28.90 ppm; 5.46 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG3 PRO 118 OK 93 100 100 93 3.7-4.9 10693/10983=53...(11) HG2 MET 46 - HG3 PRO 118 far 6 57 10 - 5.9-7.3 HG3 GLN 47 - HG3 PRO 118 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (2.09, 2.14, 28.90 ppm; 2.59 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 + HG3 PRO 118 OK 42 90 65 71 2.1-5.9 1.8/11512=19...(16) HG2 GLU 122 - HG3 PRO 118 far 0 98 0 - 6.0-8.8 HB VAL 53 - HG3 PRO 118 far 0 97 0 - 8.6-11.1 HB2 PRO 129 - HG3 PRO 118 far 0 97 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 3976 from cnoeabs.peaks (2.14, 2.14, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HG3 PRO 118 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 59 59 - 100 Peak 3977 from cnoeabs.peaks (3.83, 2.14, 28.90 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 72 + HB2 GLU 75 OK 52 52 100 100 2.7-3.0 2216/1.8=71, 8645/3.0=71...(16) HA MET 68 - HB2 GLU 75 far 0 63 0 - 7.8-8.1 HA3 GLY 50 - HG3 PRO 118 far 0 99 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 3978 from cnoeabs.peaks (4.06, 2.14, 28.90 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA VAL 53 - HG3 PRO 118 far 0 92 0 - 9.2-10.9 HA GLU 90 - HB2 GLU 75 far 0 64 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3980 from cnoeabs.peaks (7.86, 3.08, 61.73 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + HA TYR 119 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 3981 from cnoeabs.peaks (3.08, 3.08, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 119 + HA TYR 119 OK 100 100 - 100 Peak 3982 from cnoeabs.peaks (2.90, 3.08, 61.73 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HA TYR 119 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 CYS 121 - HA TYR 119 far 0 60 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 3983 from cnoeabs.peaks (2.78, 3.08, 61.73 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 119 + HA TYR 119 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 8.4-9.5 HB2 ASP 41 - HA TYR 119 far 0 97 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3984 from cnoeabs.peaks (6.31, 3.08, 61.73 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HA TYR 119 OK 100 100 100 100 1.8-2.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 3985 from cnoeabs.peaks (6.24, 3.08, 61.73 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.94: * QE TYR 119 + HA TYR 119 OK 94 100 100 94 4.0-4.1 5.7=73, 9433/8150=50...(5) QE PHE 38 - HA TYR 119 far 0 65 0 - 6.6-8.0 HZ PHE 38 - HA TYR 119 far 0 85 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 3987 from cnoeabs.peaks (7.64, 3.08, 61.73 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HA TYR 119 OK 100 100 100 100 3.3-3.7 7505=100, 7513/3988=62...(10) Violated in 0 structures by 0.00 A. Peak 3988 from cnoeabs.peaks (1.51, 3.08, 61.73 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 3.2-4.1 4064=83, 1.8/4072=55...(15) HB2 LYS 123 - HA TYR 119 far 5 99 5 - 3.8-5.9 Violated in 0 structures by 0.00 A. Peak 3989 from cnoeabs.peaks (1.94, 3.08, 61.73 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HA TYR 119 OK 100 100 100 100 2.3-2.6 1.8/3988=89, 4072=79...(15) HB2 PRO 118 + HA TYR 119 OK 68 83 85 97 3.9-5.6 ~7466=42, ~7465=41...(11) Violated in 0 structures by 0.00 A. Peak 3990 from cnoeabs.peaks (7.86, 2.90, 38.04 ppm; 5.84 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + HB2 TYR 119 OK 100 100 100 100 3.1-3.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 3991 from cnoeabs.peaks (3.08, 2.90, 38.04 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 ARG 49 - HB2 TYR 119 far 0 100 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 3992 from cnoeabs.peaks (2.90, 2.90, 38.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 119 + HB2 TYR 119 OK 100 100 - 100 Peak 3993 from cnoeabs.peaks (2.78, 2.90, 38.04 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 119 + HB2 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 - HB2 TYR 119 far 0 89 0 - 8.5-9.4 HB2 ASP 41 - HB2 TYR 119 far 0 97 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3994 from cnoeabs.peaks (6.31, 2.90, 38.04 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.3-2.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 3997 from cnoeabs.peaks (7.86, 2.78, 38.04 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.1-2.1 3.9=100 H ALA 135 - HB3 ASN 84 far 10 99 10 - 5.6-7.5 Violated in 0 structures by 0.00 A. Peak 3998 from cnoeabs.peaks (3.08, 2.78, 38.04 ppm; 4.86 A): 3 out of 6 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.7-2.9 3.0=100 HE2 LYS 86 + HB3 ASN 84 OK 64 85 95 80 4.2-5.6 ~8853=40, 10325/9645=40...(6) HE3 LYS 86 + HB3 ASN 84 OK 27 83 50 66 5.1-6.8 ~8853=40, 7.1/8872=24...(5) HD3 ARG 49 - HB3 TYR 119 far 0 100 0 - 6.0-6.8 HA2 GLY 78 - HB3 ASN 84 far 0 99 0 - 8.1-10.1 HB3 TRP 88 - HB3 ASN 84 far 0 90 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3999 from cnoeabs.peaks (2.90, 2.78, 38.04 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HB3 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 121 - HB3 TYR 119 far 0 60 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 4000 from cnoeabs.peaks (2.78, 2.78, 38.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 119 + HB3 TYR 119 OK 100 100 - 100 HB3 ASN 84 + HB3 ASN 84 OK 99 99 - 100 Peak 4001 from cnoeabs.peaks (6.31, 2.78, 38.04 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.7-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 4004 from cnoeabs.peaks (9.05, 4.16, 60.17 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HA GLU 120 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4005 from cnoeabs.peaks (4.16, 4.16, 60.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 120 + HA GLU 120 OK 100 100 - 100 HA TRP 88 + HA TRP 88 OK 86 86 - 100 HA PHE 38 + HA PHE 38 OK 53 53 - 100 Peak 4006 from cnoeabs.peaks (2.61, 4.16, 60.17 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 129 - HA GLU 120 far 0 87 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4007 from cnoeabs.peaks (2.72, 4.16, 60.17 ppm; 6.80 A): 5 out of 10 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HA GLU 120 OK 88 90 100 98 5.8-6.6 4.7/7507=48, 7496/3.6=40...(12) HB2 PHE 38 + HA PHE 38 OK 54 54 100 100 3.0-3.0 3.0=100 HB3 TYR 70 + HA GLU 120 OK 50 100 75 67 5.7-7.8 4.5/8486=28, ~4606=17...(6) HB3 ASP 40 + HA PHE 38 OK 27 27 100 100 5.7-6.1 ~6250=66, 4.4/6290=65...(11) HB3 TYR 70 - HA PHE 38 far 0 54 0 - 8.1-8.7 HG3 MET 113 - HA GLU 120 far 0 76 0 - 9.2-12.9 HG3 MET 113 - HA TRP 88 far 0 61 0 - 9.3-13.2 HB2 ASN 84 - HA TRP 88 far 0 84 0 - 9.7-11.4 HB3 MET 46 - HA PHE 38 far 0 53 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4008 from cnoeabs.peaks (2.30, 4.16, 60.17 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.8 3.8=100 HG3 GLU 120 + HA GLU 120 OK 90 90 100 100 2.5-3.5 3.8=100 HG2 GLU 90 - HA TRP 88 far 5 54 10 - 4.5-6.3 HG3 GLU 75 - HA TRP 88 far 0 84 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 4009 from cnoeabs.peaks (2.32, 4.16, 60.17 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.5-3.5 3.8=100 HG2 GLU 120 + HA GLU 120 OK 90 90 100 100 2.3-3.8 3.8=100 HG3 GLU 75 - HA TRP 88 far 0 54 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 4010 from cnoeabs.peaks (8.54, 4.16, 60.17 ppm; 5.27 A): 2 out of 5 assignments used, quality = 1.00: * H CYS 121 + HA GLU 120 OK 100 100 100 100 3.5-3.6 3.6=100 H ASP 40 + HA PHE 38 OK 24 25 100 96 5.1-5.4 6269/3.6=49, 4.1/6290=49...(12) H LYS 85 - HA TRP 88 far 0 72 0 - 7.6-8.2 H LEU 72 - HA TRP 88 far 0 57 0 - 8.6-8.9 H MET 46 - HA PHE 38 far 0 53 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4012 from cnoeabs.peaks (1.51, 4.16, 60.17 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 123 + HA GLU 120 OK 100 100 100 100 3.7-4.5 4105=100, 1.8/4117=97...(5) HB2 GLU 122 + HA GLU 120 OK 96 99 100 97 5.6-6.9 3988/4.9=86...(4) HG3 LYS 76 + HA TRP 88 OK 79 82 100 96 4.8-5.7 8661/8991=91...(5) HG3 LYS 85 - HA TRP 88 far 9 88 10 - 7.3-8.0 HD2 LYS 76 - HA TRP 88 far 0 77 0 - 7.4-8.7 HG2 LYS 34 - HA PHE 38 far 0 42 0 - 8.0-8.6 HB2 LYS 123 - HA PHE 38 far 0 54 0 - 8.4-9.8 QB ALA 135 - HA TRP 88 far 0 86 0 - 9.0-9.5 HB3 LEU 29 - HA PHE 38 far 0 26 0 - 9.7-11.7 HB2 LEU 29 - HA PHE 38 far 0 51 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (1.45, 4.16, 60.17 ppm; 4.45 A): 1 out of 7 assignments used, quality = 0.54: HG12 ILE 91 + HA TRP 88 OK 54 54 100 100 1.8-2.2 2.1/8991=86, 1.8/8989=79...(19) HG LEU 126 - HA GLU 120 far 0 96 0 - 5.2-5.7 ! HB3 LYS 123 - HA GLU 120 far 0 100 0 - 5.4-6.1 HB2 LYS 76 - HA TRP 88 far 0 86 0 - 6.4-7.4 HG3 LYS 86 - HA TRP 88 far 0 73 0 - 7.7-8.6 HB3 LYS 123 - HA PHE 38 far 0 54 0 - 7.9-10.1 HB3 LEU 66 - HA PHE 38 far 0 54 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 4014 from cnoeabs.peaks (9.05, 2.61, 30.57 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.1-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4015 from cnoeabs.peaks (4.16, 2.61, 30.57 ppm; 5.52 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 75 76 100 99 4.5-5.5 2.9/7495=93, ~7496=32...(14) HA3 GLY 125 - HB2 GLU 120 far 0 98 0 - 6.2-9.2 HG1 THR 74 - HB2 GLU 120 far 0 99 0 - 6.4-8.3 HA LEU 126 - HB2 GLU 120 far 0 93 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 4016 from cnoeabs.peaks (2.61, 2.61, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 120 + HB2 GLU 120 OK 100 100 - 100 Peak 4017 from cnoeabs.peaks (2.72, 2.61, 30.57 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 121 - HB2 GLU 120 far 5 90 5 - 5.1-6.9 HB3 TYR 70 - HB2 GLU 120 far 0 100 0 - 5.6-7.5 HG3 MET 113 - HB2 GLU 120 far 0 76 0 - 6.2-10.3 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4018 from cnoeabs.peaks (2.30, 2.61, 30.57 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 120 + HB2 GLU 120 OK 90 90 100 100 2.4-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 far 0 63 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (2.32, 2.61, 30.57 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 120 + HB2 GLU 120 OK 90 90 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4021 from cnoeabs.peaks (9.05, 2.72, 30.57 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.2-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 4022 from cnoeabs.peaks (4.16, 2.72, 30.57 ppm; 6.12 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 75 76 100 99 3.7-5.7 ~7495=83, 2.9/7496=44...(14) HA3 GLY 125 - HB3 GLU 120 lone 3 98 40 7 4.6-8.6 ~7568=5 HG1 THR 74 - HB3 GLU 120 far 0 99 0 - 6.8-8.9 HA LEU 126 - HB3 GLU 120 far 0 93 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 4023 from cnoeabs.peaks (2.61, 2.72, 30.57 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 129 - HB3 GLU 120 lone 1 87 40 2 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 4024 from cnoeabs.peaks (2.72, 2.72, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 120 + HB3 GLU 120 OK 100 100 - 100 Peak 4025 from cnoeabs.peaks (2.30, 2.72, 30.57 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.4-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 far 0 63 0 - 8.1-10.2 HG2 GLU 131 - HB3 GLU 120 far 0 71 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4026 from cnoeabs.peaks (2.32, 2.72, 30.57 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4029 from cnoeabs.peaks (4.16, 2.30, 36.86 ppm; 4.15 A): 3 out of 13 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.3-3.8 3.8=100 HA GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.5-3.5 3.8=100 HA CYS 121 + HG3 GLU 120 OK 37 48 95 82 2.9-4.8 ~7495=30, 4045/3.0=17...(16) HA LYS 76 - HG3 GLU 75 poor 15 74 20 - 4.5-5.0 HA3 GLY 125 - HG3 GLU 120 far 10 69 15 - 4.5-6.5 HG1 THR 74 - HG3 GLU 75 far 8 78 10 - 4.7-5.7 HA CYS 121 - HG2 GLU 120 far 4 76 5 - 3.7-6.1 HG1 THR 74 - HG2 GLU 120 far 0 99 0 - 5.5-9.1 HA LEU 126 - HG3 GLU 120 far 0 63 0 - 5.6-6.1 HA3 GLY 125 - HG2 GLU 120 far 0 98 0 - 6.1-8.1 HG1 THR 74 - HG3 GLU 120 far 0 71 0 - 6.5-8.5 HA LEU 126 - HG2 GLU 120 far 0 93 0 - 6.9-7.9 HA TRP 88 - HG3 GLU 75 far 0 78 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 4030 from cnoeabs.peaks (2.61, 2.30, 36.86 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.4-3.0 3.0=100 HB3 PRO 129 - HG2 GLU 120 far 4 87 5 - 7.2-10.8 HB3 PRO 129 - HG3 GLU 120 far 0 57 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (2.72, 2.30, 36.86 ppm; 6.36 A): 5 out of 9 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 56 90 65 96 3.1-7.9 ~4045=28, ~4045=28...(13) HB3 CYS 121 + HG3 GLU 120 OK 56 60 100 92 3.6-6.9 ~4045=28, ~4045=28...(10) HB3 TYR 70 + HG2 GLU 120 OK 49 100 95 51 5.7-7.7 ~4606=15, ~5606=15...(6) HB3 TYR 70 - HG3 GLU 120 far 0 73 0 - 7.0-8.6 HG3 MET 113 - HG2 GLU 120 far 0 76 0 - 7.6-12.1 HG3 MET 113 - HG3 GLU 120 far 0 48 0 - 8.3-12.6 HB3 TYR 70 - HG3 GLU 75 far 0 80 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 4032 from cnoeabs.peaks (2.30, 2.30, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 120 + HG2 GLU 120 OK 100 100 - 100 HG3 GLU 75 + HG3 GLU 75 OK 75 75 - 100 HG3 GLU 120 + HG3 GLU 120 OK 60 60 - 100 Peak 4033 from cnoeabs.peaks (2.32, 2.30, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 120 + HG2 GLU 120 OK 90 90 - 100 HG3 GLU 120 + HG3 GLU 120 OK 73 73 - 100 HG3 GLU 75 + HG3 GLU 75 OK 48 48 - 100 Reference assignment not found: HG3 GLU 120 - HG2 GLU 120 Peak 4036 from cnoeabs.peaks (4.16, 2.32, 36.86 ppm; 4.73 A): 3 out of 10 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.5-3.5 3.8=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.3-3.8 3.8=100 HA CYS 121 + HG3 GLU 120 OK 69 76 100 91 2.9-4.8 ~7495=41, 4015/3.0=22...(16) HA3 GLY 125 - HG3 GLU 120 poor 20 98 20 - 4.5-6.5 HA CYS 121 - HG2 GLU 120 far 2 48 5 - 3.7-6.1 HG1 THR 74 - HG2 GLU 120 far 0 71 0 - 5.5-9.1 HA LEU 126 - HG3 GLU 120 far 0 93 0 - 5.6-6.1 HA3 GLY 125 - HG2 GLU 120 far 0 69 0 - 6.1-8.1 HG1 THR 74 - HG3 GLU 120 far 0 99 0 - 6.5-8.5 HA LEU 126 - HG2 GLU 120 far 0 63 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (2.61, 2.32, 36.86 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.3-3.0 3.0=100 HB3 PRO 129 - HG2 GLU 120 far 3 57 5 - 7.2-10.8 HB3 PRO 129 - HG3 GLU 120 far 0 87 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 4038 from cnoeabs.peaks (2.72, 2.32, 36.86 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 86 90 100 95 3.6-6.9 4.1/7498=35, ~4045=31...(10) HB3 GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 41 60 70 97 3.1-7.9 4.1/7498=32, ~4045=31...(13) HB3 TYR 70 + HG2 GLU 120 OK 35 73 95 50 5.7-7.7 ~4606=17, ~5606=17...(5) HB3 TYR 70 - HG3 GLU 120 far 15 100 15 - 7.0-8.6 HG3 MET 113 - HG2 GLU 120 far 0 48 0 - 7.6-12.1 HB3 ASP 137 - HG2 GLU 142 far 0 57 0 - 8.2-10.4 HG3 MET 113 - HG3 GLU 120 far 0 76 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 4039 from cnoeabs.peaks (2.30, 2.32, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 120 + HG3 GLU 120 OK 90 90 - 100 HG2 GLU 120 + HG2 GLU 120 OK 73 73 - 100 HG2 GLU 142 + HG2 GLU 142 OK 51 51 - 100 Reference assignment not found: HG2 GLU 120 - HG3 GLU 120 Peak 4040 from cnoeabs.peaks (2.32, 2.32, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + HG3 GLU 120 OK 100 100 - 100 HG2 GLU 142 + HG2 GLU 142 OK 74 74 - 100 HG2 GLU 120 + HG2 GLU 120 OK 60 60 - 100 Peak 4042 from cnoeabs.peaks (8.54, 4.19, 63.76 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HA CYS 121 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4043 from cnoeabs.peaks (4.19, 4.19, 63.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 121 + HA CYS 121 OK 100 100 - 100 Peak 4044 from cnoeabs.peaks (2.87, 4.19, 63.76 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 121 + HA CYS 121 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 TYR 119 - HA CYS 121 far 0 63 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (2.71, 4.19, 63.76 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 120 + HA CYS 121 OK 67 90 90 82 3.7-5.7 ~7495=38, 7496/2.9=24...(14) Violated in 0 structures by 0.00 A. Peak 4047 from cnoeabs.peaks (8.54, 2.87, 26.59 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.2-2.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 4048 from cnoeabs.peaks (4.19, 2.87, 26.59 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 120 - HB2 CYS 121 far 0 76 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 4049 from cnoeabs.peaks (2.87, 2.87, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB2 CYS 121 OK 100 100 - 100 Peak 4050 from cnoeabs.peaks (2.71, 2.87, 26.59 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 121 + HB2 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HB2 CYS 121 poor 18 90 20 - 3.7-6.1 HB3 MET 46 - HB2 CYS 121 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 4051 from cnoeabs.peaks (7.64, 2.87, 26.59 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 122 + HB2 CYS 121 OK 100 100 100 100 2.9-4.0 7510=100, 4056/1.8=77...(9) HD21 ASN 130 - HB2 CYS 121 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (8.54, 2.71, 26.59 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.4-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 4053 from cnoeabs.peaks (4.19, 2.71, 26.59 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 120 - HB3 CYS 121 far 0 76 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 4054 from cnoeabs.peaks (2.87, 2.71, 26.59 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 121 + HB3 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 119 - HB3 CYS 121 far 0 63 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 4055 from cnoeabs.peaks (2.71, 2.71, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 121 + HB3 CYS 121 OK 100 100 - 100 Peak 4056 from cnoeabs.peaks (7.64, 2.71, 26.59 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 122 + HB3 CYS 121 OK 99 100 100 99 3.0-4.1 7510/1.8=86, 4.7=84...(7) HD21 ASN 130 - HB3 CYS 121 far 0 100 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 4057 from cnoeabs.peaks (7.64, 4.00, 58.31 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 122 + HA GLU 122 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 66 - HA LEU 69 far 0 99 0 - 7.1-7.3 H LYS 93 - HA LEU 69 far 0 90 0 - 7.6-7.9 H LEU 97 - HA LEU 69 far 0 90 0 - 8.5-8.9 H GLY 50 - HA LYS 114 far 0 72 0 - 9.6-12.1 H VAL 82 - HA LEU 69 far 0 98 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 4058 from cnoeabs.peaks (4.00, 4.00, 58.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 122 + HA GLU 122 OK 100 100 - 100 HA LEU 69 + HA LEU 69 OK 99 99 - 100 HA LYS 114 + HA LYS 114 OK 89 89 - 100 Peak 4059 from cnoeabs.peaks (1.51, 4.00, 58.31 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 LYS 114 - HA LYS 114 far 0 74 0 - 4.1-5.0 HB2 LYS 123 - HA GLU 122 far 0 99 0 - 6.0-6.3 HG3 LYS 76 - HA LEU 69 far 0 84 0 - 7.7-8.2 HB2 LEU 29 - HA LEU 69 far 0 90 0 - 8.2-10.2 HB3 LEU 29 - HA LEU 69 far 0 76 0 - 8.5-9.8 HD2 LYS 76 - HA LEU 69 far 0 76 0 - 9.2-9.8 HG3 PRO 57 - HA LEU 69 far 0 96 0 - 9.4-9.7 HG3 PRO 57 - HA LYS 114 far 0 85 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4060 from cnoeabs.peaks (1.94, 4.00, 58.31 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 PRO 118 - HA GLU 122 far 0 83 0 - 6.1-7.8 HB2 PRO 118 - HA LYS 114 far 0 68 0 - 7.2-9.6 HB2 MET 59 - HA LEU 69 far 0 76 0 - 9.7-11.5 HB3 LEU 132 - HA LYS 114 far 0 74 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 4061 from cnoeabs.peaks (2.08, 4.00, 58.31 ppm; 3.64 A increased from 3.42 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.0-3.6 4081=87, 1.8/4062=73...(14) HG2 PRO 118 - HA LYS 114 far 0 85 0 - 5.7-8.0 HD2 ARG 49 - HA LYS 114 far 0 87 0 - 6.9-11.5 HG2 PRO 118 - HA GLU 122 far 0 98 0 - 7.9-9.3 HD2 ARG 49 - HA GLU 122 far 0 99 0 - 8.3-10.7 HB VAL 53 - HA LYS 114 far 0 68 0 - 8.7-11.1 HB2 PRO 129 - HA GLU 122 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 4062 from cnoeabs.peaks (2.00, 4.00, 58.31 ppm; 3.63 A increased from 3.23 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.1-3.6 3.9=82, 1.8/4061=73...(14) QE MET 113 - HA LYS 114 far 0 82 0 - 4.8-5.9 QE MET 59 - HA LEU 69 far 0 90 0 - 5.9-7.8 HB2 GLN 111 - HA LYS 114 far 0 87 0 - 7.6-8.3 HB2 GLN 111 - HA LEU 69 far 0 98 0 - 7.8-8.8 HB2 GLU 90 - HA LEU 69 far 0 73 0 - 8.0-9.9 HB3 GLU 90 - HA LEU 69 far 0 99 0 - 8.9-9.7 HB3 GLU 75 - HA LEU 69 far 0 61 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 4063 from cnoeabs.peaks (8.46, 4.00, 58.31 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HA GLU 122 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4064 from cnoeabs.peaks (3.08, 1.51, 29.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB2 GLU 122 OK 100 100 100 100 3.2-4.1 3988=100, 4072/1.8=70...(15) HD3 ARG 49 - HB2 GLU 122 far 0 100 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 4065 from cnoeabs.peaks (7.64, 1.51, 29.51 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.7-3.6 7513=100, 7514/1.8=77...(23) Violated in 3 structures by 0.01 A. Peak 4066 from cnoeabs.peaks (4.00, 1.51, 29.51 ppm; 3.53 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.5-2.9 3.0=100 HA LYS 123 + HB2 GLU 122 OK 72 83 90 96 3.8-5.5 2.9/4071=46, 4096=33...(14) HA LYS 114 - HD3 LYS 114 far 0 61 0 - 4.1-5.0 HA MET 113 - HD3 LYS 114 far 0 61 0 - 7.2-8.3 HB THR 107 - HD3 LYS 114 far 0 47 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 4067 from cnoeabs.peaks (1.51, 1.51, 29.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HB2 GLU 122 OK 100 100 - 100 HD3 LYS 114 + HD3 LYS 114 OK 48 48 - 100 Peak 4068 from cnoeabs.peaks (1.94, 1.51, 29.51 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 - HB2 GLU 122 far 0 83 0 - 4.0-7.7 Violated in 0 structures by 0.00 A. Peak 4069 from cnoeabs.peaks (2.08, 1.51, 29.51 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 PRO 118 - HB2 GLU 122 far 0 98 0 - 5.9-8.7 HD2 ARG 49 - HB2 GLU 122 far 0 99 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 4070 from cnoeabs.peaks (2.00, 1.51, 29.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 113 - HD3 LYS 114 far 0 54 0 - 5.1-6.5 HB2 GLN 111 - HD3 LYS 114 far 0 59 0 - 6.0-8.0 QE MET 59 - HD3 LYS 114 far 0 51 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 4071 from cnoeabs.peaks (8.46, 1.51, 29.51 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HB2 GLU 122 OK 100 100 100 100 2.0-3.5 4079/1.8=74, 3.1/7513=69...(19) Violated in 0 structures by 0.00 A. Peak 4072 from cnoeabs.peaks (3.08, 1.94, 29.51 ppm; 5.10 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 119 + HB3 GLU 122 OK 100 100 100 100 2.3-2.6 3988/1.8=96...(15) HD3 ARG 49 - HB3 GLU 122 far 0 100 0 - 6.4-8.0 HE3 LYS 86 - HB2 ARG 140 far 0 29 0 - 8.5-10.9 HE2 LYS 86 - HB2 ARG 140 far 0 30 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4073 from cnoeabs.peaks (7.64, 1.94, 29.51 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.1-2.6 7514=100, 7513/1.8=72...(23) Violated in 0 structures by 0.00 A. Peak 4074 from cnoeabs.peaks (4.00, 1.94, 29.51 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HA LYS 123 - HB3 GLU 122 far 0 83 0 - 4.2-5.3 HA3 GLY 143 - HB2 ARG 140 far 0 22 0 - 6.7-10.8 HB3 SER 138 - HB2 ARG 140 far 0 40 0 - 6.8-8.2 HB2 SER 138 - HB2 ARG 140 far 0 40 0 - 7.2-8.6 HA MET 113 - HB3 GLU 122 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4075 from cnoeabs.peaks (1.51, 1.94, 29.51 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HB3 GLU 122 far 0 99 0 - 4.6-5.7 QB ALA 135 - HB2 ARG 140 far 0 33 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 4076 from cnoeabs.peaks (1.94, 1.94, 29.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HB3 GLU 122 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 33 33 - 100 Peak 4077 from cnoeabs.peaks (2.08, 1.94, 29.51 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 - HB3 GLU 122 far 0 98 0 - 5.5-7.3 HD2 ARG 49 - HB3 GLU 122 far 0 99 0 - 6.7-8.5 HB3 GLU 142 - HB2 ARG 140 far 0 29 0 - 8.0-8.8 HB2 PRO 129 - HB3 GLU 122 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 4078 from cnoeabs.peaks (2.00, 1.94, 29.51 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 142 - HB2 ARG 140 far 0 28 0 - 6.5-7.5 QE MET 113 - HB2 ARG 140 far 0 35 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (8.46, 1.94, 29.51 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB3 GLU 122 OK 100 100 100 100 2.0-2.9 7526=100, 4071/1.8=78...(22) H ASP 137 - HB2 ARG 140 far 0 32 0 - 5.0-6.1 Violated in 0 structures by 0.00 A. Peak 4080 from cnoeabs.peaks (7.64, 2.08, 35.06 ppm; 4.71 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HG2 GLU 122 OK 100 100 100 100 4.0-4.7 7515=100, 7514/3.0=88...(20) Violated in 0 structures by 0.00 A. Peak 4081 from cnoeabs.peaks (4.00, 2.08, 35.06 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.0-3.6 3.9=100 HA LYS 123 - HG2 GLU 122 far 0 83 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 4082 from cnoeabs.peaks (1.51, 2.08, 35.06 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LYS 123 - HG2 GLU 122 far 0 99 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 4083 from cnoeabs.peaks (1.94, 2.08, 35.06 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 118 - HG2 GLU 122 poor 17 83 20 - 3.6-7.1 Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (2.08, 2.08, 35.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 122 + HG2 GLU 122 OK 100 100 - 100 Peak 4085 from cnoeabs.peaks (2.00, 2.08, 35.06 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (8.46, 2.08, 35.06 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG2 GLU 122 OK 100 100 100 100 4.3-4.9 7527=100, 4071/3.0=85...(23) Violated in 0 structures by 0.00 A. Peak 4087 from cnoeabs.peaks (7.64, 2.00, 35.06 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.9-4.5 7516=100, 7514/3.0=88...(19) Violated in 0 structures by 0.00 A. Peak 4088 from cnoeabs.peaks (4.00, 2.00, 35.06 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.1-3.6 3.9=100 HA LYS 123 - HG3 GLU 122 far 4 83 5 - 3.7-6.6 Violated in 0 structures by 0.00 A. Peak 4089 from cnoeabs.peaks (1.51, 2.00, 35.06 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 123 - HG3 GLU 122 far 0 99 0 - 5.5-7.6 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (1.94, 2.00, 35.06 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 + HG3 GLU 122 OK 21 83 50 51 3.4-6.4 9426/9445=26...(7) Violated in 0 structures by 0.00 A. Peak 4091 from cnoeabs.peaks (2.08, 2.00, 35.06 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HG3 GLU 122 far 0 98 0 - 4.9-8.3 HD2 ARG 49 - HG3 GLU 122 far 0 99 0 - 5.6-9.9 Violated in 0 structures by 0.00 A. Peak 4092 from cnoeabs.peaks (2.00, 2.00, 35.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG3 GLU 122 OK 100 100 - 100 Peak 4093 from cnoeabs.peaks (8.46, 2.00, 35.06 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG3 GLU 122 OK 100 100 100 100 3.3-4.9 7528=100, 7527/1.8=95...(24) Violated in 0 structures by 0.00 A. Peak 4094 from cnoeabs.peaks (8.46, 4.02, 55.82 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HA LYS 123 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4095 from cnoeabs.peaks (4.02, 4.02, 55.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 123 + HA LYS 123 OK 100 100 - 100 Peak 4096 from cnoeabs.peaks (1.51, 4.02, 55.82 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 122 + HA LYS 123 OK 87 99 90 97 3.8-5.5 4071/2.9=47, 4066=31...(14) Violated in 0 structures by 0.00 A. Peak 4097 from cnoeabs.peaks (1.45, 4.02, 55.82 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.3-2.4 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 4098 from cnoeabs.peaks (0.34, 4.02, 55.82 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HA LYS 123 OK 100 100 100 100 3.8-4.0 3.7=100 Violated in 0 structures by 0.00 A. Peak 4099 from cnoeabs.peaks (0.39, 4.02, 55.82 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.3-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 4100 from cnoeabs.peaks (1.12, 4.02, 55.82 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.0-3.3 4152=100, 1.8/4163=66...(18) Violated in 0 structures by 0.00 A. Peak 4101 from cnoeabs.peaks (1.22, 4.02, 55.82 ppm; 3.76 A increased from 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.1-3.6 4163=100, 1.8/4152=86...(17) Violated in 0 structures by 0.00 A. Peak 4103 from cnoeabs.peaks (2.64, 4.02, 55.82 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.3-4.8 3.0/4152=91, 3.0/4163=85...(17) Violated in 2 structures by 0.00 A. Peak 4104 from cnoeabs.peaks (8.21, 4.02, 55.82 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 124 + HA LYS 123 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 125 - HA LYS 123 far 5 90 5 - 5.0-5.9 Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (4.16, 1.51, 31.59 ppm; 5.75 A): 1 out of 6 assignments used, quality = 0.98: * HA GLU 120 + HB2 LYS 123 OK 98 100 100 98 3.7-4.5 4117/1.8=78...(5) HA CYS 121 - HB2 LYS 123 far 0 76 0 - 6.7-7.2 HA3 GLY 125 - HB2 LYS 123 far 0 98 0 - 7.1-7.8 HG1 THR 74 - HB2 LYS 123 far 0 99 0 - 8.4-9.3 HA PHE 38 - HB2 LYS 123 far 0 99 0 - 8.4-9.8 HA LEU 126 - HB2 LYS 123 far 0 93 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 4106 from cnoeabs.peaks (8.46, 1.51, 31.59 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.7-3.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 4107 from cnoeabs.peaks (4.02, 1.51, 31.59 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 0 83 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 4108 from cnoeabs.peaks (1.51, 1.51, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 123 + HB2 LYS 123 OK 100 100 - 100 Peak 4109 from cnoeabs.peaks (1.45, 1.51, 31.59 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 126 - HB2 LYS 123 far 0 96 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 4110 from cnoeabs.peaks (0.34, 1.51, 31.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4111 from cnoeabs.peaks (0.39, 1.51, 31.59 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4112 from cnoeabs.peaks (1.12, 1.51, 31.59 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 3.5-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 4113 from cnoeabs.peaks (1.22, 1.51, 31.59 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 3.6-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (8.21, 1.51, 31.59 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB2 LYS 123 OK 100 100 100 100 2.4-2.6 4.2=100 H GLY 125 - HB2 LYS 123 poor 18 90 20 - 5.2-5.9 H THR 74 - HB2 LYS 123 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (4.16, 1.45, 31.59 ppm; 4.92 A): 1 out of 8 assignments used, quality = 0.77: HA LYS 76 + HB2 LYS 76 OK 77 77 100 100 2.4-2.5 2.9=100 ! HA GLU 120 - HB3 LYS 123 far 5 100 5 - 5.4-6.1 HA TRP 88 - HB2 LYS 76 far 0 81 0 - 6.4-7.4 HA3 GLY 125 - HB3 LYS 123 far 0 98 0 - 7.6-8.5 HA PHE 38 - HB3 LYS 123 far 0 99 0 - 7.9-10.1 HA CYS 121 - HB3 LYS 123 far 0 76 0 - 8.0-8.3 HG1 THR 74 - HB2 LYS 76 far 0 81 0 - 8.1-8.8 HG1 THR 74 - HB3 LYS 123 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4118 from cnoeabs.peaks (8.46, 1.45, 31.59 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB3 LYS 123 OK 100 100 100 100 3.6-3.6 3.9=100 H VAL 80 - HB2 LYS 76 far 0 48 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 4119 from cnoeabs.peaks (4.02, 1.45, 31.59 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLU 81 - HB2 LYS 76 far 0 83 0 - 6.1-6.7 HA GLU 122 - HB3 LYS 123 far 0 83 0 - 6.3-6.6 HA LEU 69 - HB2 LYS 76 far 0 61 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4120 from cnoeabs.peaks (1.51, 1.45, 31.59 ppm; 3.17 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HB2 LYS 76 OK 77 77 100 100 2.3-2.6 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 72 72 100 100 2.8-3.6 3.5=72, 2296/2.9=44...(48) HG3 LYS 85 - HB2 LYS 76 far 0 83 0 - 3.9-4.7 HB2 GLU 122 - HB3 LYS 123 far 0 99 0 - 4.7-7.0 QB ALA 135 - HB2 LYS 76 far 0 81 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4121 from cnoeabs.peaks (1.45, 1.45, 31.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HB3 LYS 123 OK 100 100 - 100 HB2 LYS 76 + HB2 LYS 76 OK 81 81 - 100 Peak 4122 from cnoeabs.peaks (0.34, 1.45, 31.59 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 QD1 ILE 91 + HB2 LYS 76 OK 68 68 100 100 3.4-4.2 8979/3.0=66, 8980/3.0=47...(13) Violated in 0 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (0.39, 1.45, 31.59 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 82 + HB2 LYS 76 OK 41 41 100 100 2.5-3.1 8882/11145=65...(22) Violated in 0 structures by 0.00 A. Peak 4124 from cnoeabs.peaks (1.12, 1.45, 31.59 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.5-3.0 3.7=100 QB ALA 105 - HB2 LYS 76 far 0 83 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4125 from cnoeabs.peaks (1.22, 1.45, 31.59 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.6-3.2 3.7=100 HB3 LEU 87 + HB2 LYS 76 OK 73 73 100 100 3.2-5.1 3.2/11145=82, ~8897=50...(31) Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (8.21, 1.45, 31.59 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB3 LYS 123 OK 100 100 100 100 3.7-3.9 4.2=100 H GLY 125 - HB3 LYS 123 far 0 90 0 - 6.2-6.9 H THR 74 - HB2 LYS 76 far 0 79 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (8.46, 0.34, 22.91 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.4-3.6 7532=93, 7533/1.8=84...(24) Violated in 0 structures by 0.00 A. Peak 4130 from cnoeabs.peaks (4.02, 0.34, 22.91 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.8-4.0 3.7=100 HA GLU 122 - HG2 LYS 123 far 0 83 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (1.51, 0.34, 22.91 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 122 + HG2 LYS 123 OK 84 99 85 100 4.0-6.4 4175/3.8=45...(29) Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (1.45, 0.34, 22.91 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 4133 from cnoeabs.peaks (0.34, 0.34, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG2 LYS 123 OK 100 100 - 100 Peak 4134 from cnoeabs.peaks (0.39, 0.34, 22.91 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4135 from cnoeabs.peaks (1.12, 0.34, 22.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4136 from cnoeabs.peaks (1.22, 0.34, 22.91 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4137 from cnoeabs.peaks (2.35, 0.34, 22.91 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.6-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4138 from cnoeabs.peaks (2.64, 0.34, 22.91 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.8-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4140 from cnoeabs.peaks (8.46, 0.39, 22.91 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-2.0 7533=100, 4129/1.8=87...(24) Violated in 0 structures by 0.00 A. Peak 4141 from cnoeabs.peaks (4.02, 0.39, 22.91 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.3-3.5 3.7=100 HA GLU 122 + HG3 LYS 123 OK 79 83 95 100 5.0-5.3 3.6/7533=72, 3.0/9452=56...(20) Violated in 0 structures by 0.00 A. Peak 4142 from cnoeabs.peaks (1.51, 0.39, 22.91 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 94 99 95 100 2.6-4.6 4071/7533=50...(29) Violated in 0 structures by 0.00 A. Peak 4143 from cnoeabs.peaks (1.45, 0.39, 22.91 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4144 from cnoeabs.peaks (0.34, 0.39, 22.91 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4145 from cnoeabs.peaks (0.39, 0.39, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG3 LYS 123 OK 100 100 - 100 Peak 4146 from cnoeabs.peaks (1.12, 0.39, 22.91 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4147 from cnoeabs.peaks (1.22, 0.39, 22.91 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4148 from cnoeabs.peaks (2.35, 0.39, 22.91 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (2.64, 0.39, 22.91 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.0-2.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4151 from cnoeabs.peaks (8.46, 1.12, 27.29 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.7-4.0 2.9/4152=82, 7533/2.9=75...(25) Violated in 0 structures by 0.00 A. Peak 4152 from cnoeabs.peaks (4.02, 1.12, 27.29 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.0-3.3 4100=85, 4163/1.8=59...(18) HA GLU 122 - HD2 LYS 123 far 0 83 0 - 4.1-6.2 HA VAL 63 - HG LEU 64 far 0 54 0 - 5.5-6.2 HA LEU 69 - HG LEU 64 far 0 38 0 - 6.8-7.2 HB THR 107 - HG LEU 64 far 0 56 0 - 8.1-8.7 HA GLN 25 - HG LEU 64 far 0 34 0 - 9.9-11.0 Violated in 1 structures by 0.00 A. Peak 4153 from cnoeabs.peaks (1.51, 1.12, 27.29 ppm; 3.71 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 3.5-3.9 3.7=100 HB2 GLU 122 + HD2 LYS 123 OK 94 99 95 100 2.2-5.9 4175/3.0=47, 1.8/9470=46...(33) HG3 PRO 57 + HG LEU 64 OK 56 56 100 100 2.9-3.4 11012/2.1=67...(29) HB2 LEU 29 - HG LEU 64 far 0 53 0 - 8.0-9.7 HB3 LEU 29 - HG LEU 64 far 0 27 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 4154 from cnoeabs.peaks (1.45, 1.12, 27.29 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.5-3.0 3.7=100 HB3 LEU 66 - HG LEU 64 far 0 56 0 - 5.1-5.5 HB3 LYS 114 - HG LEU 64 far 0 50 0 - 9.5-11.3 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 4155 from cnoeabs.peaks (0.34, 1.12, 27.29 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD1 ILE 91 - HG LEU 64 far 0 44 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 4156 from cnoeabs.peaks (0.39, 1.12, 27.29 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4157 from cnoeabs.peaks (1.12, 1.12, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HD2 LYS 123 OK 100 100 - 100 HG LEU 64 + HG LEU 64 OK 42 42 - 100 Peak 4158 from cnoeabs.peaks (1.22, 1.12, 27.29 ppm; 2.56 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 56 - HG LEU 64 far 0 42 0 - 5.2-8.1 QG2 THR 107 - HG LEU 64 far 0 56 0 - 5.4-6.5 HG13 ILE 56 - HG LEU 64 far 0 41 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 4159 from cnoeabs.peaks (2.35, 1.12, 27.29 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4160 from cnoeabs.peaks (2.64, 1.12, 27.29 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (4.02, 1.22, 27.29 ppm; 3.65 A increased from 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.1-3.6 4101=99, 4152/1.8=83...(17) HA GLU 122 - HD3 LYS 123 far 0 83 0 - 4.5-7.1 HB THR 107 - HG12 ILE 101 far 0 73 0 - 5.6-6.4 HB3 SER 100 - HG12 ILE 101 far 0 71 0 - 7.0-8.0 HB2 SER 103 - HG12 ILE 101 far 0 71 0 - 7.4-8.2 HA VAL 63 - HG12 ILE 101 far 0 71 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4164 from cnoeabs.peaks (1.51, 1.22, 27.29 ppm; 2.71 A): 1 out of 4 assignments used, quality = 0.42: HG13 ILE 101 + HG12 ILE 101 OK 42 42 100 100 1.8-1.8 1.8=100 HB2 GLU 122 - HD3 LYS 123 far 5 99 5 - 2.7-6.5 ! HB2 LYS 123 - HD3 LYS 123 far 0 100 0 - 3.6-4.1 HG3 PRO 57 - HG12 ILE 101 far 0 73 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4165 from cnoeabs.peaks (1.45, 1.22, 27.29 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.6-3.2 3.7=90, 3.0/4163=54...(18) HG LEU 126 - HD3 LYS 123 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4166 from cnoeabs.peaks (0.34, 1.22, 27.29 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (0.39, 1.22, 27.29 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4168 from cnoeabs.peaks (1.12, 1.22, 27.29 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 105 - HG12 ILE 101 far 0 73 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 4169 from cnoeabs.peaks (1.22, 1.22, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HD3 LYS 123 OK 100 100 - 100 HG12 ILE 101 + HG12 ILE 101 OK 66 66 - 100 Peak 4170 from cnoeabs.peaks (2.35, 1.22, 27.29 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 - HG12 ILE 101 far 0 72 0 - 4.8-6.0 Violated in 0 structures by 0.00 A. Peak 4171 from cnoeabs.peaks (2.64, 1.22, 27.29 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4174 from cnoeabs.peaks (4.02, 2.35, 41.80 ppm; 5.04 A increased from 4.48 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.5-5.0 4102=100, 4152/3.0=94...(16) HA GLU 122 + HE2 LYS 123 OK 41 83 50 100 4.6-6.2 3.0/4175=80, 3.9/9468=65...(14) Violated in 0 structures by 0.00 A. Peak 4175 from cnoeabs.peaks (1.51, 2.35, 41.80 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.94: HB2 GLU 122 + HE2 LYS 123 OK 94 99 95 100 1.9-4.9 3.0/9468=57, 3.0/9469=53...(24) ! HB2 LYS 123 - HE2 LYS 123 far 5 100 5 - 4.6-5.5 Violated in 1 structures by 0.03 A. Peak 4176 from cnoeabs.peaks (1.45, 2.35, 41.80 ppm; 5.61 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.5-4.9 4.8=100 HG2 LYS 48 - HE2 LYS 123 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 4177 from cnoeabs.peaks (0.34, 2.35, 41.80 ppm; 4.07 A increased from 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.6-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4178 from cnoeabs.peaks (0.39, 2.35, 41.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.4-3.6 3.8=85, 4189/1.8=71...(14) Violated in 0 structures by 0.00 A. Peak 4179 from cnoeabs.peaks (1.12, 2.35, 41.80 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4180 from cnoeabs.peaks (1.22, 2.35, 41.80 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4181 from cnoeabs.peaks (2.35, 2.35, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE2 LYS 123 OK 100 100 - 100 Peak 4182 from cnoeabs.peaks (2.64, 2.35, 41.80 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4185 from cnoeabs.peaks (4.02, 2.64, 41.80 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE3 LYS 123 OK 100 100 100 100 3.3-4.8 4103=100, 4152/3.0=91...(17) HA GLU 122 + HE3 LYS 123 OK 82 83 100 100 4.2-5.1 3.6/10334=57, ~4175=52...(13) Violated in 0 structures by 0.00 A. Peak 4186 from cnoeabs.peaks (1.51, 2.64, 41.80 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 122 + HE3 LYS 123 OK 99 99 100 100 1.8-3.6 4175/1.8=78, ~9468=42...(24) * HB2 LYS 123 + HE3 LYS 123 OK 95 100 95 100 4.2-5.0 3.0/4188=76, 4.8=74...(19) Violated in 0 structures by 0.00 A. Peak 4187 from cnoeabs.peaks (1.45, 2.64, 41.80 ppm; 6.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 4.2-4.7 4.8=100 HG2 LYS 48 - HE3 LYS 123 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4188 from cnoeabs.peaks (0.34, 2.64, 41.80 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.8-3.6 3.8=80, 1.8/4189=68...(12) Violated in 1 structures by 0.00 A. Peak 4189 from cnoeabs.peaks (0.39, 2.64, 41.80 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-2.8 3.8=91, 1.8/4188=78...(13) Violated in 0 structures by 0.00 A. Peak 4190 from cnoeabs.peaks (1.12, 2.64, 41.80 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4191 from cnoeabs.peaks (1.22, 2.64, 41.80 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4192 from cnoeabs.peaks (2.35, 2.64, 41.80 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4193 from cnoeabs.peaks (2.64, 2.64, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE3 LYS 123 OK 100 100 - 100 Peak 4195 from cnoeabs.peaks (8.21, 4.62, 54.27 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 124 + HA ARG 124 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 125 + HA ARG 124 OK 90 90 100 100 2.2-3.6 3.6=100 H THR 74 - HA ARG 124 far 0 98 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 4196 from cnoeabs.peaks (4.62, 4.62, 54.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 HA ASP 16 + HA ASP 16 OK 80 80 - 100 HA LEU 87 + HA LEU 87 OK 32 32 - 100 Peak 4197 from cnoeabs.peaks (1.80, 4.62, 54.27 ppm; 5.73 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LYS 24 - HA ASP 16 far 12 81 15 - 5.1-16.6 HB3 ARG 55 - HA ASP 16 far 7 47 15 - 4.5-15.4 HD3 LYS 86 - HA LEU 87 far 0 45 0 - 6.8-7.6 HG LEU 72 - HA LEU 87 far 0 35 0 - 8.7-9.6 HB3 LEU 72 - HA LEU 87 far 0 44 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4198 from cnoeabs.peaks (1.97, 4.62, 54.27 ppm; 4.08 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.5-2.8 3.0=100 HB ILE 56 - HA ASP 16 far 0 63 0 - 6.0-11.9 HB VAL 63 - HA ASP 16 far 0 68 0 - 6.4-10.6 HB2 LYS 61 - HA ASP 16 far 0 67 0 - 7.2-12.5 QE MET 11 - HA ASP 16 far 0 45 0 - 8.2-10.8 QE MET 59 - HA LEU 87 far 0 37 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4199 from cnoeabs.peaks (1.66, 4.62, 54.27 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 124 + HA ARG 124 OK 100 100 100 100 3.6-3.7 3.8=100 HG2 ARG 89 + HA LEU 87 OK 22 45 100 48 2.7-5.6 7034/11690=47 HG LEU 26 - HA ASP 16 far 0 49 0 - 8.6-14.2 HD2 LYS 93 - HA LEU 87 far 0 37 0 - 9.0-12.4 HB2 PRO 57 - HA ASP 16 far 0 73 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 4200 from cnoeabs.peaks (1.58, 4.62, 54.27 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.8=100 HD3 LYS 85 - HA LEU 87 far 0 45 0 - 6.0-8.3 HB2 LEU 126 - HA ARG 124 far 0 99 0 - 6.5-6.9 HD2 LYS 85 - HA LEU 87 far 0 42 0 - 6.5-8.6 HD3 LYS 61 - HA ASP 16 far 0 67 0 - 9.0-14.7 HD2 LYS 61 - HA ASP 16 far 0 67 0 - 9.2-14.3 HG2 ARG 109 - HA LEU 87 far 0 38 0 - 9.7-11.6 HB3 LEU 79 - HA ARG 124 far 0 65 0 - 9.8-10.7 HB2 LEU 79 - HA ARG 124 far 0 85 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4201 from cnoeabs.peaks (3.30, 4.62, 54.27 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.6-3.8 4241=100, 1.8/4202=89...(14) HB2 TRP 88 - HA LEU 87 far 0 45 0 - 4.9-6.3 HB3 TRP 17 - HA ASP 16 far 0 78 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 4202 from cnoeabs.peaks (3.22, 4.62, 54.27 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.5 4250=100, 1.8/4241=74...(15) HD3 ARG 89 - HA LEU 87 poor 7 35 20 - 3.8-7.1 HA VAL 73 - HA LEU 87 far 0 24 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 4203 from cnoeabs.peaks (8.23, 4.62, 54.27 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 125 + HA ARG 124 OK 100 100 100 100 2.2-3.6 3.6=100 H ARG 124 + HA ARG 124 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 105 - HA LEU 87 far 0 25 0 - 8.2-9.2 H THR 74 - HA ARG 124 far 0 99 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 4204 from cnoeabs.peaks (8.21, 1.80, 31.29 ppm; 5.95 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-2.5 3.9=100 H GLY 125 + HB2 ARG 124 OK 90 90 100 100 1.9-4.6 4.6=100 H THR 74 - HB2 ARG 124 far 0 98 0 - 6.8-7.8 H ARG 141 - HB3 ARG 145 far 0 82 0 - 8.4-15.1 H GLU 142 - HB3 ARG 145 far 0 66 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4205 from cnoeabs.peaks (4.62, 1.80, 31.29 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.9-3.0 3.0=100 HG1 THR 110 - HB3 ARG 145 far 0 60 0 - 7.5-26.8 Violated in 0 structures by 0.00 A. Peak 4206 from cnoeabs.peaks (1.80, 1.80, 31.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 145 + HB3 ARG 145 OK 84 84 - 100 Peak 4207 from cnoeabs.peaks (1.97, 1.80, 31.29 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 113 - HB3 ARG 145 far 0 72 0 - 8.9-22.9 HB2 GLU 142 - HB3 ARG 145 far 0 84 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 4208 from cnoeabs.peaks (1.66, 1.80, 31.29 ppm; 2.50 A): 2 out of 5 assignments used, quality = 0.98: HB2 ARG 145 + HB3 ARG 145 OK 88 88 100 100 1.8-1.8 1.8=100 * HG2 ARG 124 + HB2 ARG 124 OK 87 100 100 87 2.3-2.5 3.0=60, 7553/7551=15...(14) HG3 ARG 141 - HB3 ARG 145 far 0 69 0 - 6.7-16.2 HG2 ARG 140 - HB3 ARG 145 far 0 86 0 - 6.9-19.0 HG13 ILE 136 - HB3 ARG 145 far 0 85 0 - 9.7-24.0 Violated in 0 structures by 0.00 A. Peak 4209 from cnoeabs.peaks (1.58, 1.80, 31.29 ppm; 3.25 A): 3 out of 8 assignments used, quality = 1.00: * HG3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 ARG 145 + HB3 ARG 145 OK 86 86 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 84 84 100 100 2.2-3.0 2.9=100 HB2 LEU 126 - HB2 ARG 124 far 0 99 0 - 6.1-6.7 HG2 ARG 144 - HB3 ARG 145 far 0 55 0 - 6.3-8.1 HB2 LEU 79 - HB2 ARG 124 far 0 85 0 - 7.3-8.4 HB3 LEU 79 - HB2 ARG 124 far 0 65 0 - 7.6-8.4 HG3 ARG 109 - HB3 ARG 145 far 0 89 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4212 from cnoeabs.peaks (8.23, 1.80, 31.29 ppm; 5.95 A): 2 out of 6 assignments used, quality = 1.00: * H GLY 125 + HB2 ARG 124 OK 100 100 100 100 1.9-4.6 4.6=100 H ARG 124 + HB2 ARG 124 OK 90 90 100 100 2.1-2.5 3.9=100 H THR 74 - HB2 ARG 124 far 0 99 0 - 6.8-7.8 H THR 102 - HB3 ARG 145 far 0 78 0 - 7.1-26.3 H ARG 141 - HB3 ARG 145 far 0 50 0 - 8.4-15.1 H ALA 105 - HB3 ARG 145 far 0 55 0 - 8.4-23.5 Violated in 0 structures by 0.00 A. Peak 4213 from cnoeabs.peaks (8.21, 1.97, 31.29 ppm; 5.36 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB3 ARG 124 OK 100 100 100 100 3.3-3.6 3.9=100 H GLY 125 + HB3 ARG 124 OK 90 90 100 100 2.0-4.0 4.6=100 H THR 74 - HB3 ARG 124 far 0 98 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 4214 from cnoeabs.peaks (4.62, 1.97, 31.29 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-2.8 3.0=100 HA ASP 32 - HB2 LYS 34 far 0 37 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 4215 from cnoeabs.peaks (1.80, 1.97, 31.29 ppm; 3.07 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 43 54 80 99 3.0-4.1 3.4=74, 538/3.0=28...(40) HD2 LYS 34 - HB2 LYS 34 poor 11 54 20 - 3.5-4.0 HD3 LYS 36 - HB2 LYS 34 far 0 41 0 - 5.6-6.9 HG LEU 39 - HB2 LYS 34 far 0 28 0 - 6.8-7.6 HB VAL 80 - HB3 ARG 124 far 0 90 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4216 from cnoeabs.peaks (1.97, 1.97, 31.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 52 52 - 100 Peak 4217 from cnoeabs.peaks (1.66, 1.97, 31.29 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HB VAL 71 - HB2 LYS 34 far 0 57 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 4218 from cnoeabs.peaks (1.58, 1.97, 31.29 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 126 - HB3 ARG 124 far 0 99 0 - 4.7-5.0 HG3 LYS 36 - HB2 LYS 34 far 0 45 0 - 6.2-8.9 HB3 LEU 79 - HB3 ARG 124 far 0 65 0 - 7.2-8.3 HB2 LEU 79 - HB3 ARG 124 far 0 85 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 4221 from cnoeabs.peaks (8.23, 1.97, 31.29 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 125 + HB3 ARG 124 OK 100 100 100 100 2.0-4.0 4.6=100 H ARG 124 + HB3 ARG 124 OK 90 90 100 100 3.3-3.6 3.9=100 H THR 74 - HB3 ARG 124 far 0 99 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 4222 from cnoeabs.peaks (8.21, 1.66, 26.40 ppm; 5.59 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.6-4.5 4.9=100 H GLY 125 + HG2 ARG 124 OK 90 90 100 100 4.2-5.7 4.9=100 H THR 74 + HG2 ARG 124 OK 85 98 100 86 5.2-6.2 9496/11071=70...(3) Violated in 0 structures by 0.00 A. Peak 4223 from cnoeabs.peaks (4.62, 1.66, 26.40 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.6-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4224 from cnoeabs.peaks (1.80, 1.66, 26.40 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.5 3.0=100 HB VAL 80 - HG2 ARG 124 far 0 90 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 4225 from cnoeabs.peaks (1.97, 1.66, 26.40 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLU 75 - HG2 ARG 124 far 0 100 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4226 from cnoeabs.peaks (1.66, 1.66, 26.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HG2 ARG 124 OK 100 100 - 100 Peak 4227 from cnoeabs.peaks (1.58, 1.66, 26.40 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HG2 ARG 124 far 0 99 0 - 5.5-6.8 HB2 LEU 79 - HG2 ARG 124 far 0 85 0 - 7.1-8.8 HB3 LEU 79 - HG2 ARG 124 far 0 65 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 4228 from cnoeabs.peaks (3.30, 1.66, 26.40 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 78 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 4229 from cnoeabs.peaks (3.22, 1.66, 26.40 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 65 0 - 8.1-9.4 HB3 TYR 117 - HG2 ARG 124 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4230 from cnoeabs.peaks (8.23, 1.66, 26.40 ppm; 5.55 A): 3 out of 3 assignments used, quality = 1.00: * H GLY 125 + HG2 ARG 124 OK 100 100 100 100 4.2-5.7 4.9=100 H ARG 124 + HG2 ARG 124 OK 90 90 100 100 3.6-4.5 4.9=100 H THR 74 + HG2 ARG 124 OK 81 99 95 86 5.2-6.2 9496/11071=69...(3) Violated in 0 structures by 0.00 A. Peak 4231 from cnoeabs.peaks (8.21, 1.58, 26.40 ppm; 5.86 A): 4 out of 6 assignments used, quality = 1.00: * H ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.2-3.8 4.9=100 H GLY 125 + HG3 ARG 124 OK 90 90 100 100 4.2-4.7 4.9=100 H ILE 136 + HG3 ARG 109 OK 51 72 100 71 5.3-6.5 ~10748=42, ~10749=34 H ILE 136 + HG2 ARG 109 OK 29 51 75 74 6.0-6.9 ~10748=42, ~10749=34...(6) H THR 74 - HG3 ARG 124 far 5 98 5 - 6.2-7.9 H ARG 141 - HG3 ARG 109 far 0 65 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4232 from cnoeabs.peaks (4.62, 1.58, 26.40 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-3.0 3.8=100 HG1 THR 110 + HG3 ARG 109 OK 33 46 100 71 5.9-7.3 5.0/7310=41, 4.0/9279=40...(4) HG1 THR 110 - HG2 ARG 109 poor 19 31 90 68 6.2-7.5 4.0/9279=39, 5.0/7310=37...(4) HA GLN 111 - HG3 ARG 109 far 0 46 0 - 8.5-10.0 HA GLN 111 - HG2 ARG 109 far 0 31 0 - 8.5-9.6 HA PRO 129 - HG2 ARG 109 far 0 48 0 - 9.5-11.3 HA LEU 87 - HG2 ARG 109 far 0 37 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 4233 from cnoeabs.peaks (1.80, 1.58, 26.40 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 LYS 86 - HG3 ARG 109 far 0 73 0 - 6.8-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 52 0 - 7.5-11.2 HB VAL 80 - HG2 ARG 109 far 0 42 0 - 7.9-8.9 HB VAL 80 - HG3 ARG 109 far 0 60 0 - 8.7-9.8 HB3 ARG 145 - HG3 ARG 109 far 0 67 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4234 from cnoeabs.peaks (1.97, 1.58, 26.40 ppm; 3.91 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 113 + HG2 ARG 109 OK 35 39 95 94 3.3-5.1 9336=72, 9338/3.0=48...(11) QE MET 113 + HG3 ARG 109 OK 34 57 65 93 3.8-5.0 9336/1.8=72, 9338/3.0=48...(7) HB2 GLN 111 - HG2 ARG 109 far 0 33 0 - 8.0-8.8 QE MET 59 - HG2 ARG 109 far 0 43 0 - 8.1-9.2 HB2 GLN 111 - HG3 ARG 109 far 0 48 0 - 8.2-9.3 QE MET 59 - HG3 ARG 109 far 0 61 0 - 8.3-9.3 HB3 GLU 75 - HG3 ARG 124 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4235 from cnoeabs.peaks (1.66, 1.58, 26.40 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HG2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 - HG3 ARG 109 far 10 68 15 - 2.8-4.2 HG13 ILE 136 - HG2 ARG 109 far 0 48 0 - 3.4-4.9 HG2 ARG 140 - HG3 ARG 109 far 0 69 0 - 6.7-8.8 HG2 ARG 140 - HG2 ARG 109 far 0 49 0 - 8.0-9.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.5-11.5 HB2 LYS 114 - HG2 ARG 109 far 0 46 0 - 9.2-10.4 HB VAL 71 - HG3 ARG 124 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (1.58, 1.58, 26.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HG3 ARG 124 OK 100 100 - 100 HG3 ARG 109 + HG3 ARG 109 OK 72 72 - 100 HG2 ARG 109 + HG2 ARG 109 OK 44 44 - 100 Peak 4237 from cnoeabs.peaks (3.30, 1.58, 26.40 ppm; 4.19 A): 3 out of 6 assignments used, quality = 1.00: * HD2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 72 72 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 51 51 100 100 2.3-2.7 3.0=100 HB2 TRP 88 - HG2 ARG 109 far 0 52 0 - 6.4-8.2 HB2 TRP 88 - HG3 ARG 109 far 0 73 0 - 7.0-8.0 HB3 PHE 38 - HG3 ARG 124 far 0 78 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4238 from cnoeabs.peaks (3.22, 1.58, 26.40 ppm; 3.47 A): 1 out of 11 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 140 - HG3 ARG 109 far 0 73 0 - 7.2-10.6 HD2 ARG 140 - HG3 ARG 109 far 0 71 0 - 7.2-10.9 HB3 TYR 117 - HG3 ARG 109 far 0 73 0 - 7.2-10.6 HB3 TYR 117 - HG2 ARG 109 far 0 52 0 - 7.5-9.2 HA VAL 73 - HG2 ARG 109 far 0 27 0 - 8.1-9.6 HD3 ARG 140 - HG2 ARG 109 far 0 52 0 - 8.3-12.1 HD3 ARG 144 - HG3 ARG 109 far 0 38 0 - 8.5-23.4 HD2 ARG 140 - HG2 ARG 109 far 0 50 0 - 8.8-12.3 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 9.1-10.6 HA VAL 73 - HG3 ARG 124 far 0 65 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (8.23, 1.58, 26.40 ppm; 5.86 A): 4 out of 8 assignments used, quality = 1.00: * H GLY 125 + HG3 ARG 124 OK 100 100 100 100 4.2-4.7 4.9=100 H ARG 124 + HG3 ARG 124 OK 90 90 100 100 2.2-3.8 4.9=100 H ILE 136 + HG3 ARG 109 OK 46 65 100 71 5.3-6.5 ~10748=42, ~10749=34 H ILE 136 + HG2 ARG 109 OK 25 46 75 73 6.0-6.9 ~10748=42, ~10749=34...(6) H THR 74 - HG3 ARG 124 far 5 99 5 - 6.2-7.9 H ALA 105 - HG3 ARG 109 far 0 42 0 - 8.3-9.7 H ALA 105 - HG2 ARG 109 far 0 29 0 - 8.4-9.7 H ARG 141 - HG3 ARG 109 far 0 38 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (4.62, 3.30, 41.21 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.6-3.8 4201=91, 4202/1.8=81...(14) Violated in 1 structures by 0.01 A. Peak 4242 from cnoeabs.peaks (1.80, 3.30, 41.21 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 3.6-4.2 3.8=100 HB VAL 80 - HD2 ARG 124 far 0 90 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 4243 from cnoeabs.peaks (1.97, 3.30, 41.21 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.4-3.6 3.8=100 HB3 GLU 75 - HD2 ARG 124 far 0 100 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 4244 from cnoeabs.peaks (1.66, 3.30, 41.21 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-2.7 3.0=100 HB VAL 71 - HD2 ARG 124 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 4245 from cnoeabs.peaks (1.58, 3.30, 41.21 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 126 - HD2 ARG 124 far 0 99 0 - 4.6-6.2 HB2 LEU 79 - HD2 ARG 124 far 0 85 0 - 8.1-10.2 HB3 LEU 79 - HD2 ARG 124 far 0 65 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 4246 from cnoeabs.peaks (3.30, 3.30, 41.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD2 ARG 124 OK 100 100 - 100 Peak 4247 from cnoeabs.peaks (3.22, 3.30, 41.21 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 73 - HD2 ARG 124 far 0 65 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (8.21, 3.22, 41.21 ppm; 4.65 A): 2 out of 3 assignments used, quality = 0.99: * H ARG 124 + HD3 ARG 124 OK 95 100 95 100 3.6-5.3 3.0/4202=87, 7554/3.0=80...(15) H GLY 125 + HD3 ARG 124 OK 87 90 100 96 3.2-5.2 3.6/4202=78, 7562/3.8=51...(8) H THR 74 - HD3 ARG 124 far 0 98 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 4250 from cnoeabs.peaks (4.62, 3.22, 41.21 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.0-3.5 4202=100, 4241/1.8=68...(15) Violated in 0 structures by 0.00 A. Peak 4251 from cnoeabs.peaks (1.80, 3.22, 41.21 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 3.5-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4252 from cnoeabs.peaks (1.97, 3.22, 41.21 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-3.5 3.8=100 HB3 GLU 75 - HD3 ARG 124 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 4253 from cnoeabs.peaks (1.66, 3.22, 41.21 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 71 - HD3 ARG 124 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 4254 from cnoeabs.peaks (1.58, 3.22, 41.21 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 0 99 0 - 4.6-7.1 HB2 LEU 79 - HD3 ARG 124 far 0 85 0 - 8.7-10.9 HB3 LEU 79 - HD3 ARG 124 far 0 65 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 4255 from cnoeabs.peaks (3.30, 3.22, 41.21 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4256 from cnoeabs.peaks (3.22, 3.22, 41.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 124 + HD3 ARG 124 OK 100 100 - 100 Peak 4258 from cnoeabs.peaks (8.23, 3.77, 47.69 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 125 + HA2 GLY 125 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 124 - HA2 GLY 125 far 0 90 0 - 4.6-5.2 Violated in 0 structures by 0.00 A. Peak 4259 from cnoeabs.peaks (3.77, 3.77, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 Peak 4260 from cnoeabs.peaks (4.15, 3.77, 47.69 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 125 + HA2 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 126 - HA2 GLY 125 far 0 100 0 - 4.6-4.8 HA GLU 120 - HA2 GLY 125 far 0 98 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 4261 from cnoeabs.peaks (7.46, 3.77, 47.69 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA2 GLY 125 OK 100 100 100 100 2.8-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (8.23, 4.15, 47.69 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 125 + HA3 GLY 125 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 124 - HA3 GLY 125 far 0 90 0 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 4263 from cnoeabs.peaks (3.77, 4.15, 47.69 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA3 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4264 from cnoeabs.peaks (4.15, 4.15, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 Peak 4265 from cnoeabs.peaks (7.46, 4.15, 47.69 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA3 GLY 125 OK 100 100 100 100 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4266 from cnoeabs.peaks (7.46, 4.15, 56.34 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA LEU 126 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4267 from cnoeabs.peaks (4.15, 4.15, 56.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 Peak 4268 from cnoeabs.peaks (1.57, 4.15, 56.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 ARG 124 - HA LEU 126 far 0 99 0 - 7.0-7.8 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 8.6-9.5 HB2 LEU 79 - HA LEU 126 far 0 65 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4269 from cnoeabs.peaks (1.84, 4.15, 56.34 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 80 - HA LEU 126 far 0 76 0 - 7.4-8.1 HB3 LYS 76 - HA LEU 126 far 0 89 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4270 from cnoeabs.peaks (1.46, 4.15, 56.34 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 2.9-3.2 2.1/4307=97, 4.3=94...(17) Violated in 0 structures by 0.00 A. Peak 4271 from cnoeabs.peaks (0.64, 4.15, 56.34 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HA LEU 126 OK 100 100 100 100 4.0-4.0 4.0=100 QD2 LEU 79 - HA LEU 126 far 0 87 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4272 from cnoeabs.peaks (0.79, 4.15, 56.34 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-2.8 4307=100, 2.1/4270=47...(16) QG2 THR 74 - HA LEU 126 far 0 99 0 - 6.2-6.7 QG1 VAL 80 - HA LEU 126 far 0 99 0 - 8.0-8.5 QD1 LEU 79 - HA LEU 126 far 0 98 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4273 from cnoeabs.peaks (8.97, 4.15, 56.34 ppm; 5.86 A): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + HA LEU 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4274 from cnoeabs.peaks (7.46, 1.57, 41.41 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 126 + HB2 LEU 126 OK 100 100 100 100 3.5-3.6 4.0=100 H LEU 126 - HB3 LEU 79 far 0 48 0 - 7.2-8.0 H TYR 70 - HB3 LEU 79 far 0 23 0 - 9.3-10.0 HD1 TRP 88 - HB3 LEU 79 far 0 31 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4275 from cnoeabs.peaks (4.15, 1.57, 41.41 ppm; 4.12 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-2.4 3.0=100 HA3 GLY 125 - HB2 LEU 126 far 0 100 0 - 6.2-6.6 HA GLU 120 - HB3 LEU 79 far 0 41 0 - 6.8-8.1 HA GLU 120 - HB2 LEU 126 far 0 93 0 - 7.5-8.2 HG1 THR 74 - HB2 LEU 126 far 0 81 0 - 7.7-8.7 HA LYS 76 - HB2 LEU 126 far 0 100 0 - 8.0-9.0 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 8.3-11.0 HA LEU 126 - HB3 LEU 79 far 0 48 0 - 8.6-9.5 HG1 THR 74 - HB3 LEU 79 far 0 33 0 - 8.8-9.5 HA GLU 131 - HB3 LEU 79 far 0 46 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4276 from cnoeabs.peaks (1.57, 1.57, 41.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 79 + HB3 LEU 79 OK 35 35 - 100 Peak 4277 from cnoeabs.peaks (1.84, 1.57, 41.41 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB3 LEU 79 far 0 30 0 - 4.7-5.0 HB3 LEU 126 - HB3 LEU 79 far 0 48 0 - 5.7-6.5 HB VAL 80 - HB2 LEU 126 far 0 76 0 - 6.1-6.6 HB3 LYS 76 - HB2 LEU 126 far 0 89 0 - 7.3-8.5 HG LEU 69 - HB3 LEU 79 far 0 35 0 - 8.1-8.9 HB3 LYS 76 - HB3 LEU 79 far 0 37 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 4278 from cnoeabs.peaks (1.46, 1.57, 41.41 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 126 - HB3 LEU 79 far 0 48 0 - 7.5-8.1 HB2 LYS 76 - HB2 LEU 126 far 0 100 0 - 8.4-9.5 QB ALA 134 - HB3 LEU 79 far 0 38 0 - 9.1-9.7 HB2 LYS 76 - HB3 LEU 79 far 0 47 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4279 from cnoeabs.peaks (0.64, 1.57, 41.41 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.5-2.8 3.1=100 QD2 LEU 79 + HB3 LEU 79 OK 36 36 100 100 2.2-2.6 3.1=100 QD1 LEU 126 - HB3 LEU 79 far 0 48 0 - 4.9-5.6 QD2 LEU 79 - HB2 LEU 126 far 0 87 0 - 8.1-9.0 QD2 LEU 64 - HB3 LEU 79 far 0 46 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (0.79, 1.57, 41.41 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 3.2-3.2 3.1=100 QG2 THR 74 - HB2 LEU 126 far 0 99 0 - 5.0-5.8 QG1 VAL 80 - HB3 LEU 79 far 0 46 0 - 5.2-5.6 QG2 THR 74 - HB3 LEU 79 far 0 46 0 - 5.6-6.2 QG1 VAL 80 - HB2 LEU 126 far 0 99 0 - 7.0-7.5 QD2 LEU 126 - HB3 LEU 79 far 0 48 0 - 7.4-7.9 QD1 LEU 79 - HB2 LEU 126 far 0 98 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 4282 from cnoeabs.peaks (7.46, 1.84, 41.41 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.7-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4283 from cnoeabs.peaks (4.15, 1.84, 41.41 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA3 GLY 125 - HB3 LEU 126 far 0 100 0 - 5.4-6.1 HA GLU 120 - HB3 LEU 126 far 0 93 0 - 6.2-7.0 HG1 THR 74 - HB3 LEU 126 far 0 81 0 - 7.7-8.5 HA LYS 76 - HB3 LEU 126 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (1.57, 1.84, 41.41 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 79 - HB3 LEU 126 far 0 85 0 - 5.7-6.5 HB2 LEU 79 - HB3 LEU 126 far 0 65 0 - 6.2-7.6 HG3 ARG 124 - HB3 LEU 126 far 0 99 0 - 6.5-7.3 HD2 LYS 85 - HB3 LEU 126 far 0 100 0 - 9.3-10.6 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4285 from cnoeabs.peaks (1.84, 1.84, 41.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 Peak 4286 from cnoeabs.peaks (1.46, 1.84, 41.41 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.5-2.8 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4287 from cnoeabs.peaks (0.64, 1.84, 41.41 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.9-2.2 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 0 87 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 4288 from cnoeabs.peaks (0.79, 1.84, 41.41 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 3.1-3.2 3.1=100 QG2 THR 74 + HB3 LEU 126 OK 29 99 30 99 4.4-5.2 4304/3.1=39, ~9492=33...(24) QG1 VAL 80 - HB3 LEU 126 far 0 99 0 - 6.6-7.0 QD1 LEU 79 - HB3 LEU 126 far 0 98 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 4290 from cnoeabs.peaks (7.46, 1.46, 27.00 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HG LEU 126 OK 100 100 100 100 1.7-1.9 7577=100, 7579/2.1=79...(14) Violated in 0 structures by 0.00 A. Peak 4291 from cnoeabs.peaks (4.15, 1.46, 27.00 ppm; 4.27 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.9-3.2 4.3=100 HA3 GLY 125 + HG LEU 126 OK 38 100 40 95 4.6-5.1 3.6/7577=65, 3.0/9489=59...(7) HA GLU 120 - HG LEU 126 far 0 93 0 - 5.2-5.7 HG1 THR 74 - HG LEU 126 far 0 81 0 - 6.9-7.3 HA LYS 76 - HG LEU 126 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4292 from cnoeabs.peaks (1.57, 1.46, 27.00 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 ARG 124 - HG LEU 126 far 10 99 10 - 4.2-5.0 HB3 LEU 79 - HG LEU 126 far 0 85 0 - 7.5-8.1 HB2 LEU 79 - HG LEU 126 far 0 65 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 4293 from cnoeabs.peaks (1.84, 1.46, 27.00 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.5-2.8 3.0=100 HB VAL 80 - HG LEU 126 far 0 76 0 - 8.2-8.6 HB3 LYS 76 - HG LEU 126 far 0 89 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 4294 from cnoeabs.peaks (1.46, 1.46, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 Peak 4295 from cnoeabs.peaks (0.64, 1.46, 27.00 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 79 - HG LEU 126 far 0 87 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4296 from cnoeabs.peaks (0.79, 1.46, 27.00 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HG LEU 126 OK 94 99 95 100 3.7-4.2 4304/2.1=43, ~9492=35...(27) QD1 LEU 79 - HG LEU 126 far 0 98 0 - 8.7-9.4 QG1 VAL 80 - HG LEU 126 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 4298 from cnoeabs.peaks (7.46, 0.64, 24.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.8-3.4 7578=100, 7577/2.1=81...(18) H TYR 70 - QD1 LEU 126 far 0 60 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 4299 from cnoeabs.peaks (4.15, 0.64, 24.26 ppm; 4.13 A increased from 3.48 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 4.0-4.0 4.0=100 HG1 THR 74 + QD1 LEU 126 OK 76 81 95 99 4.1-4.8 2.8/9492=70, 4.1/9493=54...(15) HA GLU 120 + QD1 LEU 126 OK 66 93 100 70 3.9-4.6 3.8/9494=31, 3.8/9494=27...(10) HA3 GLY 125 - QD1 LEU 126 far 0 100 0 - 5.1-6.2 HA LYS 76 - QD1 LEU 126 far 0 100 0 - 6.5-7.1 HA TRP 88 - QD1 LEU 126 far 0 81 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 4300 from cnoeabs.peaks (1.57, 0.64, 24.26 ppm; 3.26 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.5-2.8 3.1=100 HG3 ARG 124 + QD1 LEU 126 OK 39 99 40 100 3.5-4.2 1.8/10257=56...(31) HB2 LEU 79 - QD1 LEU 126 far 0 65 0 - 4.8-5.6 HB3 LEU 79 - QD1 LEU 126 far 0 85 0 - 4.9-5.6 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 7.9-8.8 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 8.1-10.1 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 4301 from cnoeabs.peaks (1.84, 0.64, 24.26 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.2 3.1=100 HB VAL 80 - QD1 LEU 126 far 0 76 0 - 5.6-6.5 HB3 LYS 76 - QD1 LEU 126 far 0 89 0 - 5.7-6.1 HG LEU 69 - QD1 LEU 126 far 0 85 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 4302 from cnoeabs.peaks (1.46, 0.64, 24.26 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 76 - QD1 LEU 126 far 0 100 0 - 6.8-7.4 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 4303 from cnoeabs.peaks (0.64, 0.64, 24.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 4304 from cnoeabs.peaks (0.79, 0.64, 24.26 ppm; 2.53 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 95 99 100 96 1.8-2.2 4311=46, 2.1/9492=30...(31) QD1 LEU 79 - QD1 LEU 126 far 0 98 0 - 5.8-6.3 QG1 VAL 80 - QD1 LEU 126 far 0 99 0 - 6.4-7.1 QD2 LEU 72 - QD1 LEU 126 far 0 60 0 - 7.9-8.5 QD2 LEU 95 - QD1 LEU 126 far 0 95 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (7.46, 0.79, 22.01 ppm; 4.07 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 126 + QD2 LEU 126 OK 100 100 100 100 3.1-3.6 7579=100, 3.0/4307=83...(15) H LEU 126 - QG2 THR 74 far 0 92 0 - 4.8-5.1 H TYR 70 - QG2 THR 74 far 0 50 0 - 5.0-5.3 HD1 TRP 88 - QD1 LEU 79 far 0 37 0 - 5.7-6.1 H TYR 70 - QD1 LEU 79 far 0 27 0 - 7.0-7.7 H LEU 126 - QG1 VAL 80 far 0 93 0 - 8.4-8.8 HD1 TRP 88 - QG1 VAL 80 far 0 67 0 - 8.6-9.0 H LEU 126 - QD1 LEU 79 far 0 56 0 - 8.7-9.6 H TYR 70 - QD2 LEU 126 far 0 60 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (4.15, 0.79, 22.01 ppm; 2.66 A): 2 out of 23 assignments used, quality = 0.99: * HA LEU 126 + QD2 LEU 126 OK 97 100 100 97 2.2-2.8 4272=72, 3.0/4308=31...(15) HG1 THR 74 + QG2 THR 74 OK 58 69 100 83 2.2-2.5 3.0=67, 8610/6782=28...(8) HA GLU 120 - QG2 THR 74 far 0 82 0 - 3.4-4.2 HA GLU 131 - QG1 VAL 80 far 0 91 0 - 3.8-4.7 HA3 GLY 125 - QD2 LEU 126 far 0 100 0 - 5.0-5.9 HG1 THR 74 - QD2 LEU 126 far 0 81 0 - 5.2-5.7 HA TRP 88 - QD1 LEU 79 far 0 38 0 - 5.9-6.4 HA GLU 120 - QD2 LEU 126 far 0 93 0 - 6.0-6.4 HA LEU 126 - QG2 THR 74 far 0 92 0 - 6.2-6.7 HA LYS 76 - QD2 LEU 126 far 0 100 0 - 6.6-7.1 HA3 GLY 125 - QG2 THR 74 far 0 91 0 - 6.8-7.8 HA LYS 76 - QG2 THR 74 far 0 92 0 - 7.5-7.6 HA GLU 120 - QD1 LEU 79 far 0 47 0 - 7.8-8.9 HG1 THR 74 - QD1 LEU 79 far 0 38 0 - 7.9-8.7 HA LEU 126 - QG1 VAL 80 far 0 93 0 - 8.0-8.5 HA LYS 76 - QD1 LEU 79 far 0 55 0 - 9.1-9.4 HA PHE 38 - QG2 THR 74 far 0 71 0 - 9.3-9.8 HA3 GLY 125 - QG1 VAL 80 far 0 91 0 - 9.4-10.7 HA TRP 88 - QG2 THR 74 far 0 69 0 - 9.4-9.6 HA GLU 131 - QD1 LEU 79 far 0 54 0 - 9.7-10.3 HA LEU 126 - QD1 LEU 79 far 0 56 0 - 9.7-10.7 HA3 GLY 125 - QD1 LEU 79 far 0 54 0 - 9.8-12.1 HA LYS 76 - QG1 VAL 80 far 0 92 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (1.57, 0.79, 22.01 ppm; 3.11 A): 5 out of 29 assignments used, quality = 1.00: * HB2 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.0-2.3 3.1=97, 3.0/4307=54...(12) HG3 ARG 124 + QG2 THR 74 OK 64 89 85 85 2.7-4.2 11073=30, 1.8/11070=28...(10) HG2 ARG 109 + QD1 LEU 79 OK 43 54 100 80 2.0-3.5 3.9/9271=24, 2392/2.1=15...(23) HB3 LEU 79 + QD1 LEU 79 OK 41 41 100 99 3.2-3.2 3.1=98, 3.0/2361=27...(8) HB2 LEU 79 + QD1 LEU 79 OK 29 30 100 99 2.4-2.5 3.1=98, 3.0/2361=27...(4) HG3 ARG 109 - QD1 LEU 79 poor 15 51 30 - 2.9-4.9 HG3 ARG 124 - QD2 LEU 126 far 0 99 0 - 4.2-5.3 HB2 LEU 79 - QG2 THR 74 far 0 55 0 - 5.0-5.4 HB2 LEU 126 - QG2 THR 74 far 0 92 0 - 5.0-5.8 HB3 LEU 79 - QG1 VAL 80 far 0 74 0 - 5.2-5.6 HB3 LEU 79 - QG2 THR 74 far 0 73 0 - 5.6-6.2 HG2 ARG 109 - QG1 VAL 80 far 0 91 0 - 6.2-6.9 HB2 LEU 79 - QG1 VAL 80 far 0 55 0 - 6.6-6.7 HG3 ARG 109 - QG1 VAL 80 far 0 88 0 - 6.6-7.3 HD2 LYS 85 - QG1 VAL 80 far 0 92 0 - 6.7-8.2 HB2 LEU 126 - QG1 VAL 80 far 0 93 0 - 7.0-7.5 HD3 LYS 85 - QG1 VAL 80 far 0 91 0 - 7.1-8.5 HB2 LEU 79 - QD2 LEU 126 far 0 65 0 - 7.4-8.0 HB3 LEU 79 - QD2 LEU 126 far 0 85 0 - 7.4-7.9 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 7.9-9.1 HB2 LEU 126 - QD1 LEU 79 far 0 56 0 - 8.1-9.2 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 8.3-10.3 HD2 LYS 85 - QD1 LEU 79 far 0 55 0 - 8.7-9.4 HD3 LYS 85 - QD1 LEU 79 far 0 54 0 - 9.1-10.2 HG3 ARG 124 - QD1 LEU 79 far 0 53 0 - 9.4-10.8 HG2 ARG 109 - QG2 THR 74 far 0 91 0 - 9.6-10.6 HB2 LEU 66 - QG2 THR 74 far 0 92 0 - 9.6-10.0 HD2 LYS 85 - QG2 THR 74 far 0 92 0 - 9.6-10.3 HD3 LYS 85 - QG2 THR 74 far 0 91 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4309 from cnoeabs.peaks (1.84, 0.79, 22.01 ppm; 3.45 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 3.1-3.2 3.1=100 HB VAL 80 + QG1 VAL 80 OK 65 65 100 100 2.1-2.1 2.1=100 HB3 LEU 126 - QG2 THR 74 far 0 92 0 - 4.4-5.2 HG LEU 69 - QD1 LEU 79 far 0 41 0 - 4.9-5.3 HB VAL 80 - QD1 LEU 79 far 0 35 0 - 5.8-6.1 HB3 LYS 76 - QG2 THR 74 far 0 77 0 - 6.2-6.5 HB3 LYS 76 - QD2 LEU 126 far 0 89 0 - 6.5-7.1 HB3 LEU 126 - QG1 VAL 80 far 0 93 0 - 6.6-7.0 HB3 LYS 76 - QD1 LEU 79 far 0 44 0 - 6.6-6.9 HG LEU 69 - QG2 THR 74 far 0 73 0 - 6.7-7.2 HB VAL 80 - QD2 LEU 126 far 0 76 0 - 7.1-7.7 HB3 LEU 126 - QD1 LEU 79 far 0 56 0 - 7.3-8.2 HB3 LYS 76 - QG1 VAL 80 far 0 78 0 - 8.1-8.7 HB VAL 80 - QG2 THR 74 far 0 65 0 - 8.1-8.4 HB3 LYS 85 - QG1 VAL 80 far 0 69 0 - 8.1-8.4 HB3 MET 68 - QG2 THR 74 far 0 77 0 - 8.9-9.2 HB3 LYS 85 - QD1 LEU 79 far 0 38 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4310 from cnoeabs.peaks (1.46, 0.79, 22.01 ppm; 3.04 A): 1 out of 18 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 126 - QG2 THR 74 far 0 92 0 - 3.7-4.2 QB ALA 134 - QG1 VAL 80 far 0 79 0 - 3.9-4.1 HB3 LYS 123 - QG2 THR 74 far 0 85 0 - 6.3-7.4 HB2 LYS 76 - QD2 LEU 126 far 0 100 0 - 7.5-8.0 HB2 LYS 76 - QD1 LEU 79 far 0 54 0 - 7.6-8.1 HB2 LYS 76 - QG2 THR 74 far 0 91 0 - 7.6-7.9 HG3 LYS 86 - QG1 VAL 80 far 0 91 0 - 7.8-8.9 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 7.8-8.4 HG3 LYS 86 - QD1 LEU 79 far 0 54 0 - 8.0-9.8 HD3 LYS 114 - QD1 LEU 79 far 0 27 0 - 8.2-9.8 QB ALA 134 - QD1 LEU 79 far 0 45 0 - 8.3-8.8 HB3 LEU 66 - QG2 THR 74 far 0 85 0 - 8.4-8.8 HB3 LYS 114 - QD1 LEU 79 far 0 34 0 - 8.5-9.3 HB2 LYS 76 - QG1 VAL 80 far 0 91 0 - 8.5-9.1 HG LEU 126 - QD1 LEU 79 far 0 56 0 - 8.7-9.4 HG LEU 126 - QG1 VAL 80 far 0 93 0 - 8.8-9.2 HB3 LEU 66 - QD1 LEU 79 far 0 49 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (0.64, 0.79, 22.01 ppm; 2.50 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 88 92 100 96 1.8-2.2 4304=49, 9492/2.1=29...(29) QD2 LEU 79 + QD1 LEU 79 OK 42 42 100 100 1.9-2.1 2.1=100 QD2 LEU 79 - QG1 VAL 80 far 0 76 0 - 5.2-5.8 QD2 LEU 79 - QG2 THR 74 far 0 75 0 - 5.8-6.3 QD1 LEU 126 - QD1 LEU 79 far 0 56 0 - 5.8-6.3 QD2 LEU 64 - QD1 LEU 79 far 0 54 0 - 6.3-6.9 QD1 LEU 126 - QG1 VAL 80 far 0 93 0 - 6.4-7.1 QD2 LEU 79 - QD2 LEU 126 far 0 87 0 - 7.9-8.5 QD2 LEU 64 - QG2 THR 74 far 0 91 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4312 from cnoeabs.peaks (0.79, 0.79, 22.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 QG1 VAL 80 + QG1 VAL 80 OK 91 91 - 100 QG2 THR 74 + QG2 THR 74 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 52 52 - 100 Peak 4315 from cnoeabs.peaks (4.72, 4.72, 57.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 127 + HA SER 127 OK 100 100 - 100 Peak 4316 from cnoeabs.peaks (3.84, 4.72, 57.07 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HA SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4317 from cnoeabs.peaks (3.99, 4.72, 57.07 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4318 from cnoeabs.peaks (8.30, 4.72, 57.07 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HA SER 127 OK 100 100 100 100 2.5-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 4320 from cnoeabs.peaks (4.72, 3.84, 64.70 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB2 SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 117 - HB2 SER 127 far 0 60 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 4321 from cnoeabs.peaks (3.84, 3.84, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HB2 SER 127 OK 100 100 - 100 Peak 4322 from cnoeabs.peaks (3.99, 3.84, 64.70 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 127 + HB2 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 113 - HB2 SER 127 far 0 97 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 4323 from cnoeabs.peaks (8.30, 3.84, 64.70 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB2 SER 127 OK 100 100 100 100 1.9-3.5 7596=100, 7597/1.8=98...(8) Violated in 0 structures by 0.00 A. Peak 4325 from cnoeabs.peaks (4.72, 3.99, 64.70 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 117 - HB3 SER 127 far 0 60 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 4326 from cnoeabs.peaks (3.84, 3.99, 64.70 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 133 - HB3 SER 127 far 0 97 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 4327 from cnoeabs.peaks (3.99, 3.99, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HB3 SER 127 OK 100 100 - 100 Peak 4328 from cnoeabs.peaks (8.30, 3.99, 64.70 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB3 SER 127 OK 100 100 100 100 2.0-3.4 7597=100, 7596/1.8=89...(9) Violated in 0 structures by 0.00 A. Peak 4329 from cnoeabs.peaks (8.30, 5.26, 50.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HA ASN 128 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4330 from cnoeabs.peaks (5.26, 5.26, 50.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HA ASN 128 OK 100 100 - 100 Peak 4331 from cnoeabs.peaks (2.79, 5.26, 50.43 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HA ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 68 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 4332 from cnoeabs.peaks (2.99, 5.26, 50.43 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HA ASN 128 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4333 from cnoeabs.peaks (7.72, 5.26, 50.43 ppm; 5.27 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HA ASN 128 OK 100 100 100 100 3.2-4.6 4.6=100 H LEU 132 + HA ASN 128 OK 91 99 100 92 5.2-5.5 10403/4.8=63...(6) H ALA 134 - HA ASN 128 far 0 65 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 4335 from cnoeabs.peaks (8.30, 2.79, 39.64 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB2 ASN 128 OK 100 100 100 100 3.3-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 4336 from cnoeabs.peaks (5.26, 2.79, 39.64 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 4337 from cnoeabs.peaks (2.79, 2.79, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 128 + HB2 ASN 128 OK 100 100 - 100 Peak 4338 from cnoeabs.peaks (2.99, 2.79, 39.64 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB2 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4339 from cnoeabs.peaks (7.72, 2.79, 39.64 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.4-3.3 7606=100, 7607/1.8=69...(12) H LEU 132 - HB2 ASN 128 far 0 99 0 - 5.5-6.2 H ALA 134 - HB2 ASN 128 far 0 65 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (7.00, 2.79, 39.64 ppm; 3.97 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HB2 ASN 128 OK 100 100 100 100 3.6-4.0 3.4=100 HD22 ASN 130 - HB2 ASN 128 far 0 100 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 4341 from cnoeabs.peaks (8.30, 2.99, 39.64 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB3 ASN 128 OK 100 100 100 100 3.0-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 4342 from cnoeabs.peaks (5.26, 2.99, 39.64 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4343 from cnoeabs.peaks (2.79, 2.99, 39.64 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HB3 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 130 - HB3 ASN 128 far 7 68 10 - 3.1-4.9 Violated in 0 structures by 0.00 A. Peak 4344 from cnoeabs.peaks (2.99, 2.99, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB3 ASN 128 OK 100 100 - 100 Peak 4345 from cnoeabs.peaks (7.72, 2.99, 39.64 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.1-3.6 3.4=100 H LEU 132 + HB3 ASN 128 OK 61 99 75 82 3.9-5.0 7659/10357=34...(10) H ALA 134 - HB3 ASN 128 far 0 65 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 4346 from cnoeabs.peaks (7.00, 2.99, 39.64 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HB3 ASN 128 OK 100 100 100 100 3.4-4.1 3.4=100 HD22 ASN 130 - HB3 ASN 128 far 0 100 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 4347 from cnoeabs.peaks (5.26, 3.92, 50.80 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 3.8=84, 3.0/10275=45...(36) Violated in 0 structures by 0.00 A. Peak 4348 from cnoeabs.peaks (3.92, 5.26, 50.43 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.7 4347=86, 1.8/4349=64...(36) HD3 PRO 129 + HA ASN 128 OK 83 83 100 100 2.4-2.6 3.8=72, 1.8/4347=66...(34) Violated in 0 structures by 0.00 A. Peak 4349 from cnoeabs.peaks (5.26, 3.94, 50.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.4-2.6 3.8=89, 3.0/9525=54...(35) Violated in 0 structures by 0.00 A. Peak 4350 from cnoeabs.peaks (3.94, 5.26, 50.43 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA ASN 128 OK 100 100 100 100 2.4-2.6 4349=86, 1.8/4347=68...(34) HD2 PRO 129 + HA ASN 128 OK 83 83 100 100 2.3-2.7 3.8=76, 1.8/4349=66...(36) Violated in 0 structures by 0.00 A. Peak 4351 from cnoeabs.peaks (4.61, 3.92, 50.80 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4352 from cnoeabs.peaks (2.08, 3.92, 50.80 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD2 PRO 129 far 0 97 0 - 6.3-8.6 HG2 GLU 122 - HD2 PRO 129 far 0 100 0 - 8.8-12.3 HG2 PRO 118 - HD2 PRO 129 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 4353 from cnoeabs.peaks (2.59, 3.92, 50.80 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 87 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 4354 from cnoeabs.peaks (2.17, 3.92, 50.80 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4355 from cnoeabs.peaks (2.26, 3.92, 50.80 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 5.7-8.4 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 4356 from cnoeabs.peaks (3.92, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 129 + HD2 PRO 129 OK 100 100 - 100 Peak 4357 from cnoeabs.peaks (3.94, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HD2 PRO 129 + HD2 PRO 129 OK 83 83 - 100 Reference assignment not found: HD3 PRO 129 - HD2 PRO 129 Peak 4359 from cnoeabs.peaks (4.61, 3.94, 50.80 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4360 from cnoeabs.peaks (2.08, 3.94, 50.80 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD3 PRO 129 far 0 97 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (2.59, 3.94, 50.80 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 0 87 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 4362 from cnoeabs.peaks (2.17, 3.94, 50.80 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4363 from cnoeabs.peaks (2.26, 3.94, 50.80 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 131 - HD3 PRO 129 far 0 97 0 - 4.8-9.2 HG2 MET 113 - HD3 PRO 129 far 0 96 0 - 8.1-12.6 HB3 MET 113 - HD3 PRO 129 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4364 from cnoeabs.peaks (3.92, 3.94, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HD3 PRO 129 + HD3 PRO 129 OK 83 83 - 100 Reference assignment not found: HD2 PRO 129 - HD3 PRO 129 Peak 4365 from cnoeabs.peaks (3.94, 3.94, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 129 + HD3 PRO 129 OK 100 100 - 100 Peak 4367 from cnoeabs.peaks (4.61, 4.61, 65.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HA PRO 129 OK 100 100 - 100 Peak 4368 from cnoeabs.peaks (2.08, 4.61, 65.40 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 129 + HA PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 131 - HA PRO 129 far 0 97 0 - 5.9-7.7 HG2 PRO 118 - HA PRO 129 far 0 97 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 4369 from cnoeabs.peaks (2.59, 4.61, 65.40 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HA PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HA PRO 129 far 0 87 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 4370 from cnoeabs.peaks (2.17, 4.61, 65.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HA PRO 129 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 MET 113 - HA PRO 129 far 0 87 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (2.26, 4.61, 65.40 ppm; 4.09 A increased from 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 MET 113 - HA PRO 129 far 0 96 0 - 5.2-8.7 HG2 GLU 131 - HA PRO 129 far 0 97 0 - 5.5-8.2 HB3 MET 113 - HA PRO 129 far 0 99 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 4372 from cnoeabs.peaks (3.92, 4.61, 65.40 ppm; 6.13 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 129 + HA PRO 129 OK 83 83 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (3.94, 4.61, 65.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 129 + HA PRO 129 OK 83 83 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4375 from cnoeabs.peaks (4.61, 2.08, 31.98 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4376 from cnoeabs.peaks (2.08, 2.08, 31.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HB2 PRO 129 OK 100 100 - 100 HB3 LYS 36 + HB3 LYS 36 OK 66 66 - 100 Peak 4377 from cnoeabs.peaks (2.59, 2.08, 31.98 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 120 - HB2 PRO 129 far 0 87 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 4378 from cnoeabs.peaks (2.17, 2.08, 31.98 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HG LEU 29 - HB3 LYS 36 far 0 58 0 - 7.2-8.9 HB2 MET 113 - HB2 PRO 129 far 0 87 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 4379 from cnoeabs.peaks (2.26, 2.08, 31.98 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 6.5-10.7 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 6.9-9.9 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 4380 from cnoeabs.peaks (3.92, 2.08, 31.98 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 83 83 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 58 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 4381 from cnoeabs.peaks (3.94, 2.08, 31.98 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 83 83 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 76 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 4382 from cnoeabs.peaks (8.68, 2.08, 31.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB2 PRO 129 OK 100 100 100 100 3.3-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 4383 from cnoeabs.peaks (4.61, 2.59, 31.98 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4384 from cnoeabs.peaks (2.08, 2.59, 31.98 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HB3 PRO 129 far 0 97 0 - 7.6-9.8 HB2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.9-9.5 HD2 ARG 49 - HB3 PRO 129 far 0 99 0 - 8.9-12.4 HG2 GLU 122 - HB3 PRO 129 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 4385 from cnoeabs.peaks (2.59, 2.59, 31.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HB3 PRO 129 OK 100 100 - 100 Peak 4386 from cnoeabs.peaks (2.17, 2.59, 31.98 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HB3 PRO 129 far 0 87 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 4387 from cnoeabs.peaks (2.26, 2.59, 31.98 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 5.8-10.1 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.1-10.2 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 4388 from cnoeabs.peaks (3.92, 2.59, 31.98 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4389 from cnoeabs.peaks (3.94, 2.59, 31.98 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4390 from cnoeabs.peaks (8.68, 2.59, 31.98 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB3 PRO 129 OK 100 100 100 100 4.1-4.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (4.61, 2.17, 27.79 ppm; 4.03 A increased from 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HG2 PRO 129 OK 100 100 100 100 4.0-4.0 3.8=100 HA LEU 87 - HB3 LYS 86 far 0 31 0 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 4392 from cnoeabs.peaks (2.08, 2.17, 27.79 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 GLU 142 - HB3 LYS 86 far 0 48 0 - 7.9-9.6 HB2 GLU 131 - HG2 PRO 129 far 0 97 0 - 8.5-9.8 HG2 GLU 122 - HG2 PRO 129 far 0 100 0 - 8.7-11.2 HG2 PRO 118 - HG2 PRO 129 far 0 97 0 - 9.0-11.0 HD2 ARG 49 - HG2 PRO 129 far 0 99 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 4393 from cnoeabs.peaks (2.59, 2.17, 27.79 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HG2 PRO 129 far 0 87 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (2.17, 2.17, 27.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG2 PRO 129 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 65 65 - 100 Peak 4395 from cnoeabs.peaks (2.26, 2.17, 27.79 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: * HG3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 7.1-10.6 HG3 GLU 142 - HB3 LYS 86 far 0 60 0 - 7.4-11.3 HG3 GLU 90 - HB3 LYS 86 far 0 64 0 - 7.9-9.4 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 8.1-12.3 HG2 GLU 90 - HB3 LYS 86 far 0 61 0 - 8.2-9.2 HB3 MET 113 - HG2 PRO 129 far 0 99 0 - 9.6-11.6 HG3 GLU 81 - HB3 LYS 86 far 0 41 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (3.92, 2.17, 27.79 ppm; 3.85 A): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4397 from cnoeabs.peaks (3.94, 2.17, 27.79 ppm; 3.87 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 2.3-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.5-9.9 HA3 GLY 143 - HB3 LYS 86 far 0 31 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 4399 from cnoeabs.peaks (4.61, 2.26, 27.79 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4400 from cnoeabs.peaks (2.08, 2.26, 27.79 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 131 - HG3 PRO 129 far 0 97 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 4401 from cnoeabs.peaks (2.59, 2.26, 27.79 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4402 from cnoeabs.peaks (2.17, 2.26, 27.79 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4403 from cnoeabs.peaks (2.26, 2.26, 27.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 129 + HG3 PRO 129 OK 100 100 - 100 Peak 4404 from cnoeabs.peaks (3.92, 2.26, 27.79 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 83 83 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4405 from cnoeabs.peaks (3.94, 2.26, 27.79 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 83 83 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4407 from cnoeabs.peaks (8.68, 4.57, 55.90 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HA ASN 130 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4408 from cnoeabs.peaks (4.57, 4.57, 55.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HA ASN 130 OK 100 100 - 100 Peak 4409 from cnoeabs.peaks (2.82, 4.57, 55.90 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HA ASN 130 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 68 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (2.94, 4.57, 55.90 ppm; 3.00 A increased from 2.82 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HA ASN 130 OK 100 100 100 100 2.6-2.9 3.0=97, 1.8/4418=67...(15) Violated in 0 structures by 0.00 A. Peak 4414 from cnoeabs.peaks (8.04, 4.57, 55.90 ppm; 4.08 A increased from 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA ASN 130 OK 100 100 100 100 3.8-4.1 7674=93, 7671/7658=52...(10) Violated in 0 structures by 0.00 A. Peak 4415 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 4.60 A increased from 3.88 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLN 133 + HA ASN 130 OK 92 100 100 92 3.7-4.7 4.0/4414=60, 4529=45...(5) * HB2 GLN 133 + HA ASN 130 OK 92 100 100 92 3.7-4.7 4.0/4414=60, 4529=45...(5) Violated in 0 structures by 0.00 A. Peak 4416 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 4.61 A increased from 3.88 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLN 133 + HA ASN 130 OK 92 100 100 92 3.7-4.7 4.0/4414=60, 4529=45...(5) HB2 GLN 133 + HA ASN 130 OK 92 100 100 92 3.7-4.7 4.0/4414=60, 4529=45...(5) Violated in 0 structures by 0.00 A. Peak 4417 from cnoeabs.peaks (8.68, 2.82, 37.39 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.1-3.4 7625/1.8=82, 4.0=69...(16) Violated in 0 structures by 0.00 A. Peak 4418 from cnoeabs.peaks (4.57, 2.82, 37.39 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.7-3.0 3.0=99, 4410/1.8=71...(17) Violated in 0 structures by 0.00 A. Peak 4419 from cnoeabs.peaks (2.82, 2.82, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 130 + HB2 ASN 130 OK 100 100 - 100 Peak 4420 from cnoeabs.peaks (2.94, 2.82, 37.39 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB2 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4421 from cnoeabs.peaks (7.64, 2.82, 37.39 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.1-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 4422 from cnoeabs.peaks (7.00, 2.82, 37.39 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + HB2 ASN 130 OK 100 100 100 100 3.4-4.1 3.4=100 HD22 ASN 128 - HB2 ASN 130 far 5 100 5 - 4.7-6.6 Violated in 0 structures by 0.00 A. Peak 4423 from cnoeabs.peaks (8.18, 2.82, 37.39 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB2 ASN 130 OK 100 100 100 100 2.6-3.1 7646/1.8=80, 7645=68...(11) Violated in 0 structures by 0.00 A. Peak 4424 from cnoeabs.peaks (8.68, 2.94, 37.39 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.1-3.5 7625=100, 4417/1.8=74...(15) Violated in 0 structures by 0.00 A. Peak 4425 from cnoeabs.peaks (4.57, 2.94, 37.39 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4426 from cnoeabs.peaks (2.82, 2.94, 37.39 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HB3 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 128 - HB3 ASN 130 far 0 68 0 - 4.1-6.3 Violated in 0 structures by 0.00 A. Peak 4427 from cnoeabs.peaks (2.94, 2.94, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB3 ASN 130 OK 100 100 - 100 Peak 4428 from cnoeabs.peaks (7.64, 2.94, 37.39 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.1-3.2 3.4=100 Violated in 0 structures by 0.00 A. Peak 4429 from cnoeabs.peaks (7.00, 2.94, 37.39 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + HB3 ASN 130 OK 100 100 100 100 3.4-3.9 3.4=100 HD22 ASN 128 - HB3 ASN 130 far 0 100 0 - 5.1-6.1 Violated in 0 structures by 0.00 A. Peak 4430 from cnoeabs.peaks (8.18, 2.94, 37.39 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB3 ASN 130 OK 100 100 100 100 2.6-3.3 7646=100, 4423/1.8=77...(11) Violated in 0 structures by 0.00 A. Peak 4431 from cnoeabs.peaks (8.18, 4.14, 58.26 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HA GLU 131 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4432 from cnoeabs.peaks (4.14, 4.14, 58.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + HA GLU 131 OK 100 100 - 100 Peak 4433 from cnoeabs.peaks (2.09, 4.14, 58.26 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 97 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 4434 from cnoeabs.peaks (2.45, 4.14, 58.26 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.3-2.8 3.0=100 HG3 GLU 131 + HA GLU 131 OK 96 96 100 100 2.0-3.7 4462=76, 1.8/4455=69...(23) Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (2.27, 4.14, 58.26 ppm; 3.73 A increased from 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 3.1-3.9 4455=100, 1.8/4462=71...(18) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 7.5-7.9 Violated in 3 structures by 0.02 A. Peak 4436 from cnoeabs.peaks (2.44, 4.14, 58.26 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.7 4462=81, 1.8/4455=69...(23) HB3 GLU 131 + HA GLU 131 OK 96 96 100 100 2.3-2.8 3.0=100 HG3 GLN 133 - HA GLU 131 far 0 81 0 - 6.8-8.0 HG2 GLN 133 - HA GLU 131 far 0 83 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 4437 from cnoeabs.peaks (7.73, 4.14, 58.26 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + HA GLU 131 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 128 + HA GLU 131 OK 68 99 70 99 4.1-6.6 10373/3.0=40...(23) Violated in 0 structures by 0.00 A. Peak 4438 from cnoeabs.peaks (7.69, 4.14, 58.26 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA GLU 131 OK 100 100 100 100 3.3-3.5 7711=100, 4575/4574=91...(16) HD21 ASN 128 + HA GLU 131 OK 45 65 70 98 4.1-6.6 ~10374=35, ~9512=33...(23) Violated in 0 structures by 0.00 A. Peak 4439 from cnoeabs.peaks (1.48, 4.14, 58.26 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA GLU 131 OK 100 100 100 100 2.4-2.6 4574=100, 4575/7711=43...(10) Violated in 0 structures by 0.00 A. Peak 4440 from cnoeabs.peaks (8.18, 2.09, 30.00 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.2-3.6 7650=87, 4447/1.8=61...(26) H GLU 142 + HB3 GLU 142 OK 82 82 100 100 3.3-3.6 7859=89, 7858/1.8=87...(12) H ARG 141 - HB3 GLU 142 far 0 70 0 - 5.7-6.1 H MET 11 - HB3 LYS 61 far 0 47 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (4.14, 2.09, 30.00 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 145 - HB3 GLU 142 far 0 68 0 - 6.0-11.6 HB3 SER 44 - HB VAL 53 far 0 54 0 - 7.9-10.2 HB2 SER 44 - HB VAL 53 far 0 54 0 - 8.2-9.7 HA LEU 126 - HB2 GLU 131 far 0 99 0 - 9.2-11.1 HA LEU 64 - HB3 LYS 61 far 0 40 0 - 9.5-10.1 HA3 GLY 125 - HB2 GLU 131 far 0 97 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 4442 from cnoeabs.peaks (2.09, 2.09, 30.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HB2 GLU 131 OK 100 100 - 100 HB3 GLU 142 + HB3 GLU 142 OK 80 80 - 100 HB3 LYS 61 + HB3 LYS 61 OK 66 66 - 100 HB VAL 53 + HB VAL 53 OK 62 62 - 100 Peak 4443 from cnoeabs.peaks (2.45, 2.09, 30.00 ppm; 2.99 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 131 + HB2 GLU 131 OK 96 96 100 100 2.5-3.0 2.9=100 HG2 MET 11 - HB3 LYS 61 far 0 66 0 - 5.8-10.0 HG2 GLN 47 - HB VAL 53 far 0 35 0 - 7.9-9.2 HG3 GLN 47 - HB VAL 53 far 0 35 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 4444 from cnoeabs.peaks (2.27, 2.09, 30.00 ppm; 2.91 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 99 100 100 99 2.2-3.0 2.9=99 HG3 GLU 142 + HB3 GLU 142 OK 85 85 100 100 2.5-3.0 3.0=91, 1.8/4855=63...(17) HG2 GLN 62 - HB3 LYS 61 far 0 64 0 - 4.6-5.5 HG3 GLN 62 - HB3 LYS 61 far 0 60 0 - 5.1-6.4 HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 7.4-8.6 HG3 GLU 81 - HB2 GLU 131 far 0 95 0 - 8.2-10.8 HG2 MET 113 - HB2 GLU 131 far 0 76 0 - 9.3-13.3 HB3 MET 113 - HB2 GLU 131 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4445 from cnoeabs.peaks (2.44, 2.09, 30.00 ppm; 3.36 A): 3 out of 8 assignments used, quality = 1.00: * HG3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 131 + HB2 GLU 131 OK 96 96 100 100 1.8-1.8 1.8=100 QE MET 46 + HB VAL 53 OK 29 42 70 97 3.3-5.5 10699/2.1=47, 10489=43...(17) HG2 MET 11 - HB3 LYS 61 far 0 74 0 - 5.8-10.0 HG2 GLN 47 - HB VAL 53 far 0 56 0 - 7.9-9.2 HG3 GLN 47 - HB VAL 53 far 0 56 0 - 8.1-9.4 HG3 GLN 133 - HB2 GLU 131 far 0 81 0 - 8.6-9.8 HG2 GLN 133 - HB2 GLU 131 far 0 83 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4446 from cnoeabs.peaks (7.73, 2.09, 30.00 ppm; 4.49 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 132 + HB2 GLU 131 OK 100 100 100 100 2.8-4.1 7661=100, 7659/7650=76...(14) HD21 ASN 128 + HB2 GLU 131 OK 99 99 100 100 3.6-4.7 1.7/9512=64, 9514/2.9=53...(25) H GLN 62 + HB3 LYS 61 OK 73 74 100 98 3.7-3.9 4.6=92, 8294/8332=27...(11) Violated in 0 structures by 0.00 A. Peak 4447 from cnoeabs.peaks (8.18, 2.45, 30.00 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.1-3.5 4.0=97, 7650/1.8=82...(26) Violated in 0 structures by 0.00 A. Peak 4448 from cnoeabs.peaks (4.14, 2.45, 30.00 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.3-2.8 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 99 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 4449 from cnoeabs.peaks (2.09, 2.45, 30.00 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HB3 GLU 131 far 0 97 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 4450 from cnoeabs.peaks (2.45, 2.45, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 131 + HB3 GLU 131 OK 100 100 - 100 Peak 4451 from cnoeabs.peaks (2.27, 2.45, 30.00 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 PRO 129 - HB3 GLU 131 far 0 97 0 - 6.4-8.8 HG3 GLU 81 - HB3 GLU 131 far 0 95 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4452 from cnoeabs.peaks (2.44, 2.45, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HB3 GLU 131 + HB3 GLU 131 OK 96 96 - 100 Reference assignment not found: HG3 GLU 131 - HB3 GLU 131 Peak 4453 from cnoeabs.peaks (7.73, 2.45, 30.00 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB3 GLU 131 OK 100 100 100 100 3.2-4.2 4.6=79, 7661/1.8=77...(15) HD21 ASN 128 + HB3 GLU 131 OK 94 99 95 100 1.9-5.4 9513=50, 9514/2.9=48...(30) Violated in 0 structures by 0.00 A. Peak 4454 from cnoeabs.peaks (8.18, 2.27, 36.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.2-4.6 7652=100, 4461/1.8=91...(20) H GLU 142 + HG3 GLU 142 OK 84 84 100 100 1.9-3.9 7861=98, 7860/1.8=83...(10) H ARG 141 - HG3 GLU 142 poor 14 72 20 - 3.7-6.5 Violated in 0 structures by 0.00 A. Peak 4455 from cnoeabs.peaks (4.14, 2.27, 36.81 ppm; 3.69 A increased from 3.47 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.1-3.9 4435=99, 4462/1.8=70...(18) HA LYS 76 - HG3 GLU 75 far 0 65 0 - 4.5-5.0 HG1 THR 74 - HG3 GLU 75 far 0 38 0 - 4.7-5.7 HA ARG 145 - HG3 GLU 142 far 0 70 0 - 6.6-12.5 HA TRP 88 - HG3 GLU 75 far 0 38 0 - 8.3-9.1 HA LEU 126 - HG2 GLU 131 far 0 99 0 - 9.0-10.1 HA3 GLY 125 - HG2 GLU 131 far 0 97 0 - 9.8-12.5 Violated in 3 structures by 0.03 A. Peak 4456 from cnoeabs.peaks (2.09, 2.27, 36.81 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 142 + HG3 GLU 142 OK 82 82 100 100 2.5-3.0 3.0=100 HB2 PRO 129 - HG2 GLU 131 far 0 97 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 4457 from cnoeabs.peaks (2.45, 2.27, 36.81 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLU 131 + HG2 GLU 131 OK 96 96 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4458 from cnoeabs.peaks (2.27, 2.27, 36.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 131 + HG2 GLU 131 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 87 87 - 100 HG3 GLU 75 + HG3 GLU 75 OK 58 58 - 100 Peak 4459 from cnoeabs.peaks (2.44, 2.27, 36.81 ppm; 2.71 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 131 + HG2 GLU 131 OK 94 96 100 98 2.3-3.0 2.9=80, 1.8/4444=31...(20) HG3 GLN 133 - HG2 GLU 131 far 0 81 0 - 8.7-10.8 HG2 GLN 133 - HG2 GLU 131 far 0 83 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 4460 from cnoeabs.peaks (7.73, 2.27, 36.81 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 132 + HG2 GLU 131 OK 100 100 100 100 3.1-5.0 7663=100, 7659/7652=84...(19) HD21 ASN 128 + HG2 GLU 131 OK 94 99 95 100 2.3-5.3 1.7/9511=74, 9514=64...(24) H GLU 90 - HG3 GLU 75 far 0 36 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 4461 from cnoeabs.peaks (8.18, 2.44, 36.81 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.95: * H GLU 131 + HG3 GLU 131 OK 95 100 95 100 2.7-4.1 7652/1.8=74, 7650/2.9=50...(23) Violated in 4 structures by 0.10 A. Peak 4462 from cnoeabs.peaks (4.14, 2.44, 36.81 ppm; 3.82 A increased from 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.0-3.7 4.2=78, 4455/1.8=78...(23) HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.0-13.3 HA LEU 126 - HG3 GLU 131 far 0 99 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 4463 from cnoeabs.peaks (2.09, 2.44, 36.81 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 4464 from cnoeabs.peaks (2.45, 2.44, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HG3 GLU 131 + HG3 GLU 131 OK 96 96 - 100 Reference assignment not found: HB3 GLU 131 - HG3 GLU 131 Peak 4465 from cnoeabs.peaks (2.27, 2.44, 36.81 ppm; 2.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.6-9.0 HG2 MET 113 - HG3 GLU 131 far 0 76 0 - 8.6-14.2 HG3 GLU 81 - HG3 GLU 131 far 0 95 0 - 9.0-10.0 HG2 GLU 120 - HG3 GLU 131 far 0 71 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 4466 from cnoeabs.peaks (2.44, 2.44, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 131 + HG3 GLU 131 OK 100 100 - 100 Peak 4467 from cnoeabs.peaks (7.73, 2.44, 36.81 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.98: HD21 ASN 128 + HG3 GLU 131 OK 89 99 90 100 3.2-5.8 1.7/10401=61...(28) * H LEU 132 + HG3 GLU 131 OK 80 100 80 100 2.1-4.9 7663/1.8=76...(19) Violated in 2 structures by 0.05 A. Peak 4468 from cnoeabs.peaks (7.73, 4.08, 57.69 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HA LEU 132 OK 100 100 100 100 2.7-2.8 2.8=100 HD21 ASN 128 - HA LEU 132 far 0 99 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 4469 from cnoeabs.peaks (4.08, 4.08, 57.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 132 + HA LEU 132 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 76 76 - 100 HA LYS 34 + HA LYS 34 OK 70 70 - 100 Peak 4470 from cnoeabs.peaks (1.26, 4.08, 57.69 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 4471 from cnoeabs.peaks (1.92, 4.08, 57.69 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 3.0-3.0 2.9=100 HG13 ILE 83 - HA LEU 132 far 0 97 0 - 5.6-6.8 HB ILE 136 - HA LEU 132 far 0 96 0 - 6.2-6.5 HB2 LYS 24 - HA LEU 26 far 0 50 0 - 8.0-8.6 QE MET 68 - HA LEU 26 far 0 63 0 - 8.7-9.0 HG3 PRO 12 - HA LEU 26 far 0 77 0 - 9.6-23.5 Violated in 0 structures by 0.00 A. Peak 4472 from cnoeabs.peaks (1.38, 4.08, 57.69 ppm; 3.85 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 132 + HA LEU 132 OK 100 100 100 100 3.4-3.5 3.7=100 HB2 ARG 35 - HA LYS 34 far 0 39 0 - 5.4-6.2 HB3 LEU 39 - HA LEU 26 far 0 77 0 - 5.6-6.3 HB2 ARG 35 - HA LEU 26 far 0 44 0 - 5.9-8.0 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 7.7-9.8 HB VAL 82 - HA LEU 132 far 0 99 0 - 8.1-8.6 HB2 LEU 69 - HA LEU 26 far 0 76 0 - 8.6-9.1 HB2 ARG 109 - HA LEU 132 far 0 100 0 - 9.0-10.3 HG LEU 116 - HA LEU 26 far 0 48 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4473 from cnoeabs.peaks (0.40, 4.08, 57.69 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HA LEU 132 OK 100 100 100 100 3.9-4.0 3.8=100 QG2 VAL 82 - HA LEU 132 far 0 73 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 4474 from cnoeabs.peaks (0.59, 4.08, 57.69 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 132 + HA LEU 132 OK 100 100 100 100 2.0-2.5 4511=100, 8755/8748=51...(18) QD1 ILE 56 - HA LEU 26 far 0 72 0 - 4.4-5.3 QD1 LEU 66 - HA LEU 26 far 0 71 0 - 6.6-7.4 QD1 ILE 58 - HA LEU 26 far 0 39 0 - 7.4-7.9 QG2 ILE 58 - HA LEU 26 far 0 73 0 - 9.5-9.8 QG1 VAL 71 - HA LYS 34 far 0 69 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4475 from cnoeabs.peaks (8.04, 4.08, 57.69 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA LEU 132 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4476 from cnoeabs.peaks (7.85, 4.08, 57.69 ppm; 4.41 A): 3 out of 4 assignments used, quality = 1.00: * H ALA 135 + HA LEU 132 OK 100 100 100 100 3.4-3.4 7728=100, 4587/4586=87...(16) H LEU 26 + HA LEU 26 OK 48 48 100 100 2.8-2.8 2.9=100 H PHE 38 + HA LYS 34 OK 40 51 100 78 3.4-3.9 4.6/10515=39...(10) H PHE 38 - HA LEU 26 far 0 57 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4477 from cnoeabs.peaks (1.52, 4.08, 57.69 ppm; 3.25 A): 2 out of 7 assignments used, quality = 1.00: * QB ALA 135 + HA LEU 132 OK 100 100 100 100 2.7-3.0 4586=100, 9628/4511=53...(15) HG2 LYS 34 + HA LYS 34 OK 44 44 100 99 3.0-3.2 4.0=55, 6166/3.0=39...(28) HB2 LEU 29 - HA LEU 26 far 0 77 0 - 4.2-4.7 HB3 LEU 79 - HA LEU 132 far 0 65 0 - 5.2-6.0 HG3 PRO 57 - HA LEU 26 far 0 76 0 - 9.0-10.0 HB2 LEU 29 - HA LYS 34 far 0 70 0 - 9.3-11.6 HG3 LYS 85 - HA LEU 132 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4478 from cnoeabs.peaks (7.73, 1.26, 40.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.7-2.9 3.6=100 HD21 ASN 128 - HB2 LEU 132 far 0 99 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 4479 from cnoeabs.peaks (4.08, 1.26, 40.13 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-2.3 2.9=100 HD3 PRO 118 - HB2 LEU 132 far 0 96 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 4480 from cnoeabs.peaks (1.26, 1.26, 40.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB2 LEU 132 OK 100 100 - 100 Peak 4481 from cnoeabs.peaks (1.92, 1.26, 40.13 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 132 + HB2 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 83 - HB2 LEU 132 far 0 97 0 - 6.2-7.5 HB ILE 136 - HB2 LEU 132 far 0 96 0 - 7.2-7.6 HB2 PRO 118 - HB2 LEU 132 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 4482 from cnoeabs.peaks (1.38, 1.26, 40.13 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 132 + HB2 LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 82 - HB2 LEU 132 far 0 99 0 - 8.6-9.0 HB2 ARG 109 - HB2 LEU 132 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4483 from cnoeabs.peaks (0.40, 1.26, 40.13 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-2.6 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 73 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 4484 from cnoeabs.peaks (0.59, 1.26, 40.13 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4485 from cnoeabs.peaks (8.04, 1.26, 40.13 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HB2 LEU 132 OK 100 100 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4486 from cnoeabs.peaks (7.73, 1.92, 40.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.2-2.4 3.6=100 HD21 ASN 128 - HB3 LEU 132 far 0 99 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 4487 from cnoeabs.peaks (4.08, 1.92, 40.13 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB3 LEU 132 OK 100 100 100 100 3.0-3.0 2.9=100 HD3 PRO 118 - HB3 LEU 132 far 0 96 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 4488 from cnoeabs.peaks (1.26, 1.92, 40.13 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4489 from cnoeabs.peaks (1.92, 1.92, 40.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 132 + HB3 LEU 132 OK 100 100 - 100 Peak 4490 from cnoeabs.peaks (1.38, 1.92, 40.13 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 ARG 109 - HB3 LEU 132 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4491 from cnoeabs.peaks (0.40, 1.92, 40.13 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4492 from cnoeabs.peaks (0.59, 1.92, 40.13 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB3 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 4493 from cnoeabs.peaks (8.04, 1.92, 40.13 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HB3 LEU 132 OK 100 100 100 100 2.4-2.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 4494 from cnoeabs.peaks (7.73, 1.38, 26.96 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HG LEU 132 OK 100 100 100 100 4.2-4.4 7668=100, 7667/3.0=90...(13) HD21 ASN 128 - HG LEU 132 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 4495 from cnoeabs.peaks (4.08, 1.38, 26.96 ppm; 4.85 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 132 + HG LEU 132 OK 100 100 100 100 3.4-3.5 3.7=100 HD3 PRO 118 - HG2 ARG 49 far 4 82 5 - 4.9-6.8 HA PRO 52 - HG2 ARG 49 far 0 67 0 - 5.9-7.0 HD3 PRO 118 - HG LEU 132 far 0 96 0 - 8.5-10.7 HA VAL 53 - HG2 ARG 49 far 0 89 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 4496 from cnoeabs.peaks (1.26, 1.38, 26.96 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HG LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4497 from cnoeabs.peaks (1.92, 1.38, 26.96 ppm; 3.95 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 PRO 118 - HG2 ARG 49 far 4 89 5 - 4.2-6.0 HB ILE 136 - HG LEU 132 far 0 96 0 - 4.6-5.2 HG13 ILE 83 - HG LEU 132 far 0 97 0 - 6.6-7.1 HG2 PRO 52 - HG2 ARG 49 far 0 80 0 - 7.4-9.2 HB3 PRO 52 - HG2 ARG 49 far 0 81 0 - 8.1-9.3 HB3 GLU 122 - HG2 ARG 49 far 0 75 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 4498 from cnoeabs.peaks (1.38, 1.38, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HG LEU 132 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 86 86 - 100 Peak 4499 from cnoeabs.peaks (0.40, 1.38, 26.96 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 82 - HG LEU 132 far 0 73 0 - 9.7-9.9 QD2 LEU 132 - HG2 ARG 49 far 0 90 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4500 from cnoeabs.peaks (0.59, 1.38, 26.96 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG2 ARG 49 far 0 84 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (8.04, 1.38, 26.96 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 133 + HG LEU 132 OK 100 100 100 100 2.5-3.0 7681=100, 7682/2.1=85...(19) H THR 51 + HG2 ARG 49 OK 45 46 100 97 2.7-4.0 4.4/6476=44, 8222=41...(11) Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (7.73, 0.40, 25.33 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 132 + QD2 LEU 132 OK 99 100 100 99 4.0-4.2 4.4=99 HD21 ASN 128 - QD2 LEU 132 far 0 99 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 4503 from cnoeabs.peaks (4.08, 0.40, 25.33 ppm; 4.03 A increased from 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD2 LEU 132 OK 100 100 100 100 3.9-4.0 3.8=100 HD3 PRO 118 - QD2 LEU 132 far 0 96 0 - 5.2-6.9 Violated in 1 structures by 0.00 A. Peak 4504 from cnoeabs.peaks (1.26, 0.40, 25.33 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.2-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 4505 from cnoeabs.peaks (1.92, 0.40, 25.33 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.5 3.2=100 HB ILE 136 - QD2 LEU 132 far 0 96 0 - 5.5-6.1 HG13 ILE 83 - QD2 LEU 132 far 0 97 0 - 5.8-6.4 HB2 PRO 118 - QD2 LEU 132 far 0 100 0 - 6.8-9.2 HB3 GLU 122 - QD2 LEU 132 far 0 89 0 - 9.1-11.3 HB3 GLN 111 - QD2 LEU 132 far 0 68 0 - 9.6-10.7 HB3 LEU 69 - QD2 LEU 132 far 0 85 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4506 from cnoeabs.peaks (1.38, 0.40, 25.33 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD2 LEU 132 far 0 100 0 - 6.6-7.7 HB VAL 82 - QD2 LEU 132 far 0 99 0 - 7.5-8.2 HG LEU 116 - QD2 LEU 132 far 0 71 0 - 8.3-9.5 HG2 ARG 49 - QD2 LEU 132 far 0 98 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4507 from cnoeabs.peaks (0.40, 0.40, 25.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + QD2 LEU 132 OK 100 100 - 100 Peak 4508 from cnoeabs.peaks (0.59, 0.40, 25.33 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QD2 LEU 132 far 0 97 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4509 from cnoeabs.peaks (8.04, 0.40, 25.33 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + QD2 LEU 132 OK 100 100 100 100 3.4-4.0 7682=100, 7681/2.1=74...(20) Violated in 0 structures by 0.00 A. Peak 4510 from cnoeabs.peaks (7.73, 0.59, 23.59 ppm; 4.29 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + QD1 LEU 132 OK 100 100 100 100 4.1-4.3 4.1=100 HD21 ASN 128 - QD1 LEU 132 far 0 99 0 - 7.7-8.4 Violated in 1 structures by 0.00 A. Peak 4511 from cnoeabs.peaks (4.08, 0.59, 23.59 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.0-2.5 4474=88, 8748/8755=46...(19) HD3 PRO 118 - QD1 LEU 132 far 0 96 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 4512 from cnoeabs.peaks (1.26, 0.59, 23.59 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4513 from cnoeabs.peaks (1.92, 0.59, 23.59 ppm; 3.50 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + QD1 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 83 + QD1 LEU 132 OK 87 97 90 99 3.7-4.1 2.1/10004=84...(18) HB ILE 136 - QD1 LEU 132 far 0 96 0 - 4.4-4.5 HB2 ARG 140 - QD1 LEU 132 far 0 100 0 - 8.8-9.6 HB2 PRO 118 - QD1 LEU 132 far 0 100 0 - 9.2-11.0 HB3 LEU 69 - QD1 LEU 132 far 0 85 0 - 9.5-9.9 HB3 GLN 111 - QD1 LEU 132 far 0 68 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4514 from cnoeabs.peaks (1.38, 0.59, 23.59 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD1 LEU 132 far 0 100 0 - 5.2-6.4 HB VAL 82 - QD1 LEU 132 far 0 99 0 - 5.9-6.1 HG LEU 116 - QD1 LEU 132 far 0 71 0 - 9.0-9.9 HG2 LYS 86 - QD1 LEU 132 far 0 95 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4515 from cnoeabs.peaks (0.40, 0.59, 23.59 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 82 - QD1 LEU 132 far 0 73 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 4516 from cnoeabs.peaks (0.59, 0.59, 23.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + QD1 LEU 132 OK 100 100 - 100 Peak 4518 from cnoeabs.peaks (8.04, 3.83, 58.15 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA GLN 133 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4519 from cnoeabs.peaks (3.83, 3.83, 58.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + HA GLN 133 OK 100 100 - 100 Peak 4520 from cnoeabs.peaks (2.14, 3.83, 58.15 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (2.14, 3.83, 58.15 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 * HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4522 from cnoeabs.peaks (2.42, 3.83, 58.15 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 4.0=77, 4557/3.6=45...(24) * HG2 GLN 133 + HA GLN 133 OK 99 100 100 99 3.6-3.9 4.0=77, 3.5/7703=42...(21) HG3 GLU 131 - HA GLN 133 far 0 83 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (2.42, 3.83, 58.15 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 4.0=77, 4566/3.6=45...(24) HG2 GLN 133 + HA GLN 133 OK 99 100 100 99 3.6-3.9 4.0=77, 3.5/7703=42...(21) HG3 GLU 131 - HA GLN 133 far 0 81 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 4524 from cnoeabs.peaks (6.81, 3.83, 58.15 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 133 + HA GLN 133 OK 100 100 100 100 2.7-3.3 5.3=100 HZ2 TRP 88 - HA GLN 133 far 0 90 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 4525 from cnoeabs.peaks (7.79, 3.83, 58.15 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HA GLN 133 OK 100 100 100 100 2.1-4.0 7703=100, 1.7/7695=84...(10) Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (7.69, 3.83, 58.15 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA GLN 133 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 128 - HA GLN 133 far 0 65 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4527 from cnoeabs.peaks (8.22, 3.83, 58.15 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HA GLN 133 OK 100 100 100 100 3.4-3.4 7740=100, 4635/9666=69...(23) H ARG 141 - HA GLN 133 far 0 90 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4528 from cnoeabs.peaks (1.91, 3.83, 58.15 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 136 + HA GLN 133 OK 100 100 100 100 2.9-3.0 4602=81, 2.5/9666=70...(17) HB3 LEU 132 - HA GLN 133 far 0 96 0 - 4.4-4.7 HG13 ILE 83 - HA GLN 133 far 0 100 0 - 8.0-8.5 HB2 ARG 140 - HA GLN 133 far 0 92 0 - 8.4-9.0 HB3 ARG 140 - HA GLN 133 far 0 83 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.76 A increased from 4.01 A): 2 out of 2 assignments used, quality = 1.00: HA ASN 130 + HB3 GLN 133 OK 94 100 100 94 3.7-4.7 4414/4.0=64, 4415=50...(5) * HA ASN 130 + HB2 GLN 133 OK 94 100 100 94 3.7-4.7 4414/4.0=64, 4415=50...(5) Violated in 0 structures by 0.00 A. Peak 4530 from cnoeabs.peaks (8.04, 2.14, 27.86 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: H GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.9 4.0=68, 7686/1.8=40...(27) * H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.6 4.0=68, 7685/1.8=40...(27) Violated in 0 structures by 0.00 A. Peak 4531 from cnoeabs.peaks (3.83, 2.14, 27.86 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 127 - HB2 GLN 133 far 0 97 0 - 9.5-11.2 HA THR 110 - HB2 GLN 133 far 0 83 0 - 9.6-11.0 HB2 SER 127 - HB3 GLN 133 far 0 97 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 4532 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Peak 4533 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Reference assignment not found: HB3 GLN 133 - HB2 GLN 133 Peak 4534 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 6.8-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 80 0 - 6.8-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 81 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 4537 from cnoeabs.peaks (7.79, 2.14, 27.86 ppm; 6.36 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 133 + HB2 GLN 133 OK 100 100 100 100 3.5-5.2 4.5=100 HE22 GLN 133 + HB3 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 4538 from cnoeabs.peaks (7.69, 2.14, 27.86 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 134 + HB2 GLN 133 OK 100 100 100 100 3.6-4.0 4.5=63, 4566/2.9=59...(33) H ALA 134 + HB3 GLN 133 OK 100 100 100 100 2.5-2.8 4.5=63, 4566/2.9=59...(30) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 8.2-10.8 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 4539 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.77 A increased from 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HB3 GLN 133 OK 94 100 100 94 3.7-4.7 4414/4.0=64, 4416=50...(5) HA ASN 130 + HB2 GLN 133 OK 94 100 100 94 3.7-4.7 4414/4.0=64, 4416=50...(5) Violated in 0 structures by 0.00 A. Peak 4540 from cnoeabs.peaks (8.04, 2.14, 27.86 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.9 4.0=68, 7686/1.8=40...(27) H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.6 4.0=68, 7685/1.8=40...(27) Violated in 0 structures by 0.00 A. Peak 4541 from cnoeabs.peaks (3.83, 2.14, 27.86 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 SER 127 - HB2 GLN 133 far 0 97 0 - 9.5-11.2 HA THR 110 - HB2 GLN 133 far 0 83 0 - 9.6-11.0 HB2 SER 127 - HB3 GLN 133 far 0 97 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Reference assignment not found: HB2 GLN 133 - HB3 GLN 133 Peak 4543 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Peak 4544 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 6.8-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 4545 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 81 0 - 6.8-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 80 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (7.79, 2.14, 27.86 ppm; 6.37 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 133 + HB3 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 HE22 GLN 133 + HB2 GLN 133 OK 100 100 100 100 3.5-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (7.69, 2.14, 27.86 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 134 + HB3 GLN 133 OK 100 100 100 100 2.5-2.8 4.5=63, 4566/2.9=59...(31) H ALA 134 + HB2 GLN 133 OK 100 100 100 100 3.6-4.0 4.5=63, 4566/2.9=59...(34) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 8.2-10.8 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 4549 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 4.49 A increased from 3.78 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 133 + HG2 GLN 133 OK 100 100 100 100 4.5-4.6 4.5=97, ~4566=47...(30) H GLN 133 + HG3 GLN 133 OK 100 100 100 100 4.1-4.5 4.5=97, 7714/4557=74...(27) H THR 51 - HG2 GLN 47 far 0 55 0 - 5.3-7.0 H THR 51 - HG3 GLN 47 far 0 55 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 4550 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 4.0=68, 3.6/4557=41...(23) * HA GLN 133 + HG2 GLN 133 OK 99 100 100 99 3.6-3.9 4.0=68, 7703/3.5=39...(21) HA3 GLY 50 - HG2 GLN 47 far 0 94 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 94 0 - 6.4-7.3 HA THR 110 - HG3 GLN 133 far 0 83 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 5 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 5 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4553 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Peak 4554 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Reference assignment not found: HG3 GLN 133 - HG2 GLN 133 Peak 4555 from cnoeabs.peaks (6.81, 2.42, 33.16 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.1-3.5 3.5=100 * HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4556 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.54 A increased from 3.14 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.2-3.5 3.5=100 * HE22 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.5-4.0 3.5=100 H SER 44 - HG2 GLN 47 far 0 58 0 - 4.7-7.4 H SER 44 - HG3 GLN 47 far 0 58 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 4557 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.35: H ALA 134 + HG3 GLN 133 OK 35 100 35 100 3.8-5.0 7719=95, 7714/4.5=47...(32) ! H ALA 134 - HG2 GLN 133 far 10 100 10 - 4.4-5.1 Violated in 15 structures by 0.74 A. Peak 4558 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 4.49 A increased from 3.78 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 133 + HG3 GLN 133 OK 100 100 100 100 4.1-4.5 4.5=97, 7714/4566=74...(27) H GLN 133 + HG2 GLN 133 OK 100 100 100 100 4.5-4.6 4.5=97, ~4566=47...(30) H THR 51 - HG2 GLN 47 far 0 54 0 - 5.3-7.0 H THR 51 - HG3 GLN 47 far 0 54 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 4559 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 4.0=68, 3.6/4566=41...(23) HA GLN 133 + HG2 GLN 133 OK 99 100 100 99 3.6-3.9 4.0=68, 7703/3.5=39...(21) HA3 GLY 50 - HG2 GLN 47 far 0 93 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 93 0 - 6.4-7.3 HA THR 110 - HG3 GLN 133 far 0 83 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 4560 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 5 assignments used, quality = 1.00: * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 5 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Reference assignment not found: HG2 GLN 133 - HG3 GLN 133 Peak 4563 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Peak 4564 from cnoeabs.peaks (6.81, 2.42, 33.16 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.1-3.5 3.5=100 HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4565 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.54 A increased from 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.2-3.5 3.5=100 HE22 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.5-4.0 3.5=100 H SER 44 - HG2 GLN 47 far 0 57 0 - 4.7-7.4 H SER 44 - HG3 GLN 47 far 0 57 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 4566 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.35: * H ALA 134 + HG3 GLN 133 OK 35 100 35 100 3.8-5.0 7719=95, 7714/4.5=47...(32) H ALA 134 - HG2 GLN 133 far 10 100 10 - 4.4-5.1 Violated in 15 structures by 0.74 A. Peak 4567 from cnoeabs.peaks (7.69, 4.21, 54.36 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA ALA 134 OK 100 100 100 100 2.8-2.8 2.8=100 HD21 ASN 128 - HA ALA 134 far 0 65 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 4568 from cnoeabs.peaks (4.21, 4.21, 54.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + HA ALA 134 OK 100 100 - 100 Peak 4569 from cnoeabs.peaks (1.48, 4.21, 54.36 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (7.85, 4.21, 54.36 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + HA ALA 134 OK 100 100 100 100 3.5-3.5 3.6=99, 4578/2.1=84...(18) Violated in 0 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (8.45, 4.21, 54.36 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ALA 134 OK 100 100 100 100 3.5-3.6 7756=88, 7768/4573=62...(16) Violated in 0 structures by 0.00 A. Peak 4572 from cnoeabs.peaks (2.69, 4.21, 54.36 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HA ALA 134 OK 100 100 100 100 3.3-3.9 4651=100, 1.8/4573=79...(11) HB2 ASN 84 - HA ALA 134 far 0 83 0 - 9.5-10.5 Violated in 1 structures by 0.01 A. Peak 4573 from cnoeabs.peaks (2.74, 4.21, 54.36 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ALA 134 OK 100 100 100 100 2.8-3.1 4657=96, 1.8/4651=70...(11) Violated in 0 structures by 0.00 A. Peak 4574 from cnoeabs.peaks (4.14, 1.48, 17.84 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + QB ALA 134 OK 100 100 100 100 2.4-2.6 4439=97, 7711/4575=42...(9) Violated in 0 structures by 0.00 A. Peak 4575 from cnoeabs.peaks (7.69, 1.48, 17.84 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + QB ALA 134 OK 100 100 100 100 2.0-2.1 7723=100, 7724/4578=35...(18) HD21 ASN 128 - QB ALA 134 far 0 65 0 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 4576 from cnoeabs.peaks (4.21, 1.48, 17.84 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 141 - QB ALA 134 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4577 from cnoeabs.peaks (1.48, 1.48, 17.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + QB ALA 134 OK 100 100 - 100 Peak 4578 from cnoeabs.peaks (7.85, 1.48, 17.84 ppm; 2.81 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + QB ALA 134 OK 100 100 100 100 2.7-2.8 7733=95, 7724/7723=50...(16) Violated in 0 structures by 0.00 A. Peak 4579 from cnoeabs.peaks (7.85, 4.26, 54.53 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 135 + HA ALA 135 OK 100 100 100 100 2.8-2.8 2.8=100 H LEU 26 - HA LEU 95 far 0 54 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4580 from cnoeabs.peaks (4.26, 4.26, 54.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 135 + HA ALA 135 OK 100 100 - 100 HA LEU 95 + HA LEU 95 OK 80 80 - 100 Peak 4581 from cnoeabs.peaks (1.52, 4.26, 54.53 ppm; 2.59 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 135 + HA ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 - HA LEU 95 far 0 86 0 - 4.3-6.7 HG2 LYS 93 - HA LEU 95 far 0 85 0 - 7.6-8.9 HG3 LYS 85 - HA ALA 135 far 0 100 0 - 8.7-9.1 HB3 LEU 79 - HA ALA 135 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4582 from cnoeabs.peaks (8.22, 4.26, 54.53 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HA ALA 135 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 141 - HA ALA 135 far 0 90 0 - 7.9-8.3 H GLU 142 - HA ALA 135 far 0 71 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (8.14, 4.26, 54.53 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H SER 138 + HA ALA 135 OK 100 100 100 100 3.6-3.7 7776/7758=58, 7773=48...(14) H LEU 87 - HA ALA 135 far 0 68 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 4584 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.98: HB3 SER 138 + HA ALA 135 OK 91 100 100 91 2.7-3.1 9721/2.1=40, 4.0/4583=39...(9) * HB2 SER 138 + HA ALA 135 OK 78 100 95 82 3.9-4.5 4.0/4583=39, ~9721=28...(7) HA LEU 69 - HA LEU 95 far 0 86 0 - 6.7-6.9 HA GLU 81 - HA ALA 135 far 0 73 0 - 6.8-7.2 HB3 SER 127 - HA ALA 135 far 0 97 0 - 8.6-9.4 HA VAL 63 - HA LEU 95 far 0 47 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4585 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.98: * HB3 SER 138 + HA ALA 135 OK 91 100 100 91 2.7-3.1 9721/2.1=40, 4.0/4583=39...(9) HB2 SER 138 + HA ALA 135 OK 78 100 95 82 3.9-4.5 4.0/4583=39, ~9721=28...(7) HA LEU 69 - HA LEU 95 far 0 86 0 - 6.7-6.9 HA GLU 81 - HA ALA 135 far 0 73 0 - 6.8-7.2 HB3 SER 127 - HA ALA 135 far 0 97 0 - 8.6-9.4 HA VAL 63 - HA LEU 95 far 0 47 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (4.08, 1.52, 18.21 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + QB ALA 135 OK 100 100 100 100 2.7-3.0 4477=71, 4511/9628=55...(15) Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (7.85, 1.52, 18.21 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 135 + QB ALA 135 OK 100 100 100 100 2.0-2.2 7735=92, 7743/7745=36...(20) H THR 110 - QB ALA 135 far 0 60 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4588 from cnoeabs.peaks (4.26, 1.52, 18.21 ppm; 2.65 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 135 + QB ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 138 - QB ALA 135 far 0 100 0 - 6.5-6.6 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 8.3-8.6 HA ARG 140 - QB ALA 135 far 0 92 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (1.52, 1.52, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 135 + QB ALA 135 OK 100 100 - 100 Peak 4590 from cnoeabs.peaks (8.22, 1.52, 18.21 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QB ALA 135 OK 100 100 100 100 2.6-2.8 7745=100, 7748/10319=57...(20) H ARG 141 - QB ALA 135 far 0 90 0 - 8.0-8.4 H GLU 142 - QB ALA 135 far 0 71 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (8.22, 3.71, 64.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HA ILE 136 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 141 - HA ILE 136 far 0 90 0 - 6.3-6.9 H GLU 142 - HA ILE 136 far 0 71 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (3.71, 3.71, 64.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HA ILE 136 OK 100 100 - 100 Peak 4593 from cnoeabs.peaks (1.91, 3.71, 64.37 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 140 - HA ILE 136 far 0 92 0 - 5.3-6.2 HG13 ILE 83 - HA ILE 136 far 0 100 0 - 5.6-6.0 HB3 ARG 140 - HA ILE 136 far 0 83 0 - 6.8-7.2 HB3 ARG 141 - HA ILE 136 far 0 73 0 - 7.7-8.5 HB3 LEU 132 - HA ILE 136 far 0 96 0 - 8.4-8.7 HB2 LYS 86 - HA ILE 136 far 0 100 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (0.88, 3.71, 64.37 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.4 4612=97, 2.3/4595=45...(28) QG2 ILE 83 + HA ILE 136 OK 60 65 100 91 1.9-2.2 7748/2.9=41...(17) QG2 VAL 80 - HA ILE 136 far 0 97 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (0.99, 3.71, 64.37 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.3 4620=75, 2.3/4612=71...(19) Violated in 0 structures by 0.00 A. Peak 4596 from cnoeabs.peaks (1.65, 3.71, 64.37 ppm; 3.56 A increased from 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 3.5-3.5 4628=92, 1.8/4595=80...(20) HG2 ARG 140 - HA ILE 136 far 0 100 0 - 4.2-4.5 HG3 ARG 141 - HA ILE 136 far 0 60 0 - 7.9-10.3 HB2 ARG 145 - HA ILE 136 far 0 92 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (0.76, 3.71, 64.37 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.4 4636=97, 2.1/4595=70...(24) QD1 LEU 79 - HA ILE 136 far 0 71 0 - 6.4-6.9 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 9.4-10.2 QG2 VAL 73 - HA ILE 136 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4598 from cnoeabs.peaks (8.45, 3.71, 64.37 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ILE 136 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (7.93, 3.71, 64.37 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + HA ILE 136 OK 100 100 100 100 3.4-3.5 7787=100, 9727/4612=57...(18) H ILE 83 - HA ILE 136 far 0 65 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 4600 from cnoeabs.peaks (2.82, 3.71, 64.37 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 3.0-3.2 4687=81, 1.8/4695=62...(14) HB3 ASN 139 + HA ILE 136 OK 85 85 100 100 4.7-4.9 1.8/4687=70, 4.0/7787=54...(15) Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (2.80, 3.71, 64.37 ppm; 4.17 A): 2 out of 3 assignments used, quality = 0.96: HB2 ASN 139 + HA ILE 136 OK 85 85 100 100 3.0-3.2 10336/4612=66...(14) * HB3 ASN 139 + HA ILE 136 OK 75 100 75 100 4.7-4.9 1.8/4687=65, 4695=61...(15) HB3 ASN 84 - HA ILE 136 far 0 76 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (3.83, 1.91, 37.90 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HB ILE 136 OK 100 100 100 100 2.9-3.0 4528=100, 9666/2.5=78...(17) HA THR 110 - HB ILE 136 far 0 83 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (8.22, 1.91, 37.90 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HB ILE 136 OK 100 100 100 100 2.5-2.5 7747=100, 4635/2.5=61...(42) H ARG 141 - HB ILE 136 far 0 90 0 - 7.3-7.9 H GLU 142 - HB ILE 136 far 0 71 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 4604 from cnoeabs.peaks (3.71, 1.91, 37.90 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (1.91, 1.91, 37.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 136 + HB ILE 136 OK 100 100 - 100 Peak 4606 from cnoeabs.peaks (0.88, 1.91, 37.90 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 83 - HB ILE 136 far 0 65 0 - 3.8-4.1 QG2 VAL 80 - HB ILE 136 far 0 97 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (0.99, 1.91, 37.90 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4608 from cnoeabs.peaks (1.65, 1.91, 37.90 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.6-2.7 2.9=100 HG2 ARG 140 - HB ILE 136 poor 20 100 20 - 4.3-4.5 HG3 ARG 141 - HB ILE 136 far 0 60 0 - 7.9-10.9 HB2 ARG 145 - HB ILE 136 far 0 92 0 - 9.4-22.3 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (0.76, 1.91, 37.90 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.5=100 QD1 LEU 79 - HB ILE 136 far 0 71 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (8.45, 1.91, 37.90 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HB ILE 136 OK 100 100 100 100 2.6-2.6 7761=100, 7762/2.1=69...(33) Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (8.22, 0.88, 16.73 ppm; 3.84 A increased from 3.23 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QG2 ILE 136 OK 100 100 100 100 3.8-3.8 4.0=87, 7747/2.1=87...(38) H ARG 141 - QG2 ILE 136 far 0 90 0 - 5.5-6.0 H GLU 142 - QG2 ILE 136 far 0 71 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 4612 from cnoeabs.peaks (3.71, 0.88, 16.73 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.3-2.4 3.2=73, 4595/2.3=47...(28) HA THR 107 - QG2 ILE 136 far 0 100 0 - 7.6-8.5 HA LEU 108 - QG2 ILE 136 far 0 93 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (1.91, 0.88, 16.73 ppm; 2.69 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 140 - QG2 ILE 136 far 5 92 5 - 3.3-4.4 HB3 ARG 140 - QG2 ILE 136 far 0 83 0 - 4.5-4.9 HG13 ILE 83 - QG2 ILE 136 far 0 100 0 - 6.0-6.6 HB3 ARG 141 - QG2 ILE 136 far 0 73 0 - 6.9-7.7 HB3 LEU 132 - QG2 ILE 136 far 0 96 0 - 7.4-7.6 HB2 LYS 86 - QG2 ILE 136 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 4614 from cnoeabs.peaks (0.88, 0.88, 16.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 136 + QG2 ILE 136 OK 100 100 - 100 Peak 4615 from cnoeabs.peaks (0.99, 0.88, 16.73 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.6-2.7 2.3=100 QD2 LEU 69 - QG2 ILE 136 far 0 85 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 4616 from cnoeabs.peaks (1.65, 0.88, 16.73 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 96 100 100 96 2.1-2.7 11574=43, 1.8/11016=38...(14) HB2 ARG 145 - QG2 ILE 136 far 0 92 0 - 6.1-17.6 HG3 ARG 141 - QG2 ILE 136 far 0 60 0 - 6.5-9.0 HB2 LYS 114 - QG2 ILE 136 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4617 from cnoeabs.peaks (0.76, 0.88, 16.73 ppm; 2.50 A): 0 out of 5 assignments used, quality = 0.00: ! QD1 ILE 136 - QG2 ILE 136 far 0 100 0 - 3.1-3.2 QD1 LEU 79 - QG2 ILE 136 far 0 71 0 - 5.8-6.4 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 8.2-8.9 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 8.9-9.4 QD2 LEU 108 - QG2 ILE 136 far 0 68 0 - 9.0-10.0 Violated in 20 structures by 0.63 A. Peak 4618 from cnoeabs.peaks (8.45, 0.88, 16.73 ppm; 3.55 A increased from 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + QG2 ILE 136 OK 100 100 100 100 3.3-3.5 7762=100, 7761/2.1=77...(35) Violated in 0 structures by 0.00 A. Peak 4619 from cnoeabs.peaks (8.22, 0.99, 28.66 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HG12 ILE 136 OK 100 100 100 100 3.0-3.1 7749=100, 4635/2.1=78...(33) H ARG 141 - HG12 ILE 136 far 0 90 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4620 from cnoeabs.peaks (3.71, 0.99, 28.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.3-2.3 4595=100, 4612/2.3=81...(19) HA THR 107 - HG12 ILE 136 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4621 from cnoeabs.peaks (1.91, 0.99, 28.66 ppm; 3.88 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 3.0-3.0 2.9=100 HG13 ILE 83 - HG12 ILE 136 far 15 100 15 - 4.4-4.9 HB2 ARG 140 - HG12 ILE 136 far 0 92 0 - 6.7-8.0 HB3 LEU 132 - HG12 ILE 136 far 0 96 0 - 6.8-7.2 HB3 ARG 140 - HG12 ILE 136 far 0 83 0 - 8.3-8.8 HB2 LYS 86 - HG12 ILE 136 far 0 100 0 - 9.7-11.3 HB3 ARG 141 - HG12 ILE 136 far 0 73 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4622 from cnoeabs.peaks (0.88, 0.99, 28.66 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.6-2.7 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 65 65 100 99 1.9-2.4 7748/7749=51...(15) QG2 VAL 80 - HG12 ILE 136 far 0 97 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 4623 from cnoeabs.peaks (0.99, 0.99, 28.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HG12 ILE 136 OK 100 100 - 100 Peak 4624 from cnoeabs.peaks (1.65, 0.99, 28.66 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HG12 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG12 ILE 136 far 0 100 0 - 5.7-6.2 HG3 ARG 141 - HG12 ILE 136 far 0 60 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4625 from cnoeabs.peaks (0.76, 0.99, 28.66 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG12 ILE 136 far 0 71 0 - 4.7-5.3 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 8.6-9.1 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (8.45, 0.99, 28.66 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HG12 ILE 136 OK 100 100 100 100 4.7-4.8 7763=100, 7762/2.3=98...(27) Violated in 0 structures by 0.00 A. Peak 4627 from cnoeabs.peaks (8.22, 1.65, 28.66 ppm; 4.00 A increased from 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.8-3.9 7750=100, 7749/1.8=91...(34) H ARG 141 - HG13 ILE 136 far 0 90 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4628 from cnoeabs.peaks (3.71, 1.65, 28.66 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.5-3.5 4596=100, 4595/1.8=83...(20) HA ILE 91 - HD3 LYS 93 far 0 93 0 - 8.3-8.6 HA THR 107 - HG13 ILE 136 far 0 100 0 - 9.1-10.1 HA LEU 108 - HG13 ILE 136 far 0 93 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4629 from cnoeabs.peaks (1.91, 1.65, 28.66 ppm; 3.32 A): 2 out of 16 assignments used, quality = 1.00: * HB ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.6-2.7 2.9=100 HB3 LYS 93 + HD3 LYS 93 OK 72 72 100 100 2.5-3.7 3.4=89, 2.9/3052=63...(62) HB3 ARG 89 - HD3 LYS 93 far 0 88 0 - 5.4-7.8 HB2 ARG 89 - HD3 LYS 93 far 0 72 0 - 5.4-9.4 HG13 ILE 83 - HG13 ILE 136 far 0 100 0 - 5.6-6.3 HB3 LEU 132 - HG13 ILE 136 far 0 96 0 - 6.7-7.0 HB2 ARG 140 - HG13 ILE 136 far 0 92 0 - 6.7-8.0 QE MET 68 - HD3 LYS 93 far 0 93 0 - 7.3-9.1 HB2 PRO 118 - HD3 LYS 48 far 0 51 0 - 7.7-10.6 HB3 PRO 52 - HD2 LYS 48 far 0 49 0 - 8.1-10.2 HB3 PRO 52 - HD3 LYS 48 far 0 32 0 - 8.2-11.0 HB3 ARG 140 - HG13 ILE 136 far 0 83 0 - 8.2-8.7 HB2 PRO 118 - HD2 LYS 48 far 0 75 0 - 8.8-11.9 HG2 PRO 52 - HD3 LYS 48 far 0 30 0 - 8.9-11.9 HG2 PRO 52 - HD2 LYS 48 far 0 47 0 - 8.9-11.4 HB3 GLU 122 - HD3 LYS 48 far 0 26 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 4630 from cnoeabs.peaks (0.88, 1.65, 28.66 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 65 65 100 99 3.3-3.9 3.1/10023=47...(16) QG2 VAL 80 - HG13 ILE 136 far 0 97 0 - 6.3-6.6 QD1 LEU 97 - HD3 LYS 93 far 0 94 0 - 7.4-8.7 QD1 ILE 101 - HD3 LYS 93 far 0 94 0 - 7.4-8.3 HB3 LEU 42 - HD2 LYS 48 far 0 69 0 - 9.7-12.1 QD1 LEU 64 - HD3 LYS 93 far 0 67 0 - 9.7-11.0 HB3 LEU 42 - HD3 LYS 48 far 0 46 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 4631 from cnoeabs.peaks (0.99, 1.65, 28.66 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 69 - HG13 ILE 136 far 0 85 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (1.65, 1.65, 28.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG13 ILE 136 OK 100 100 - 100 HD3 LYS 93 + HD3 LYS 93 OK 94 94 - 100 HD2 LYS 48 + HD2 LYS 48 OK 71 71 - 100 HD3 LYS 48 + HD3 LYS 48 OK 40 40 - 100 Peak 4633 from cnoeabs.peaks (0.76, 1.65, 28.66 ppm; 3.22 A): 1 out of 9 assignments used, quality = 1.00: * QD1 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG13 ILE 136 far 0 71 0 - 5.0-5.7 QD2 LEU 95 - HD3 LYS 93 far 0 72 0 - 7.0-8.3 QD2 LEU 72 - HD3 LYS 93 far 0 93 0 - 7.0-8.4 QD1 LEU 72 - HD3 LYS 93 far 0 95 0 - 7.6-8.0 QD1 LEU 108 - HD3 LYS 93 far 0 90 0 - 8.3-8.8 QD2 LEU 108 - HD3 LYS 93 far 0 60 0 - 8.9-9.4 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 9.1-9.5 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 4634 from cnoeabs.peaks (8.45, 1.65, 28.66 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HG13 ILE 136 OK 100 100 100 100 5.1-5.1 7762/2.3=99, 7765/2.1=98...(26) Violated in 0 structures by 0.00 A. Peak 4635 from cnoeabs.peaks (8.22, 0.76, 13.00 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QD1 ILE 136 OK 100 100 100 100 1.9-2.0 7751=95, 7747/2.5=65...(41) H ARG 141 - QD1 ILE 136 far 0 90 0 - 8.0-8.5 H GLU 142 - QD1 ILE 136 far 0 71 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (3.71, 0.76, 13.00 ppm; 3.53 A increased from 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.3-3.4 4597=100, 4595/2.1=72...(24) HA THR 107 - QD1 ILE 136 far 0 100 0 - 9.4-10.2 HA LEU 108 - QD1 ILE 136 far 0 93 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (1.91, 0.76, 13.00 ppm; 2.96 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.5=100 HB3 LEU 132 - QD1 ILE 136 far 0 96 0 - 3.9-4.1 HG13 ILE 83 - QD1 ILE 136 far 0 100 0 - 4.3-4.7 HB2 ARG 140 - QD1 ILE 136 far 0 92 0 - 6.9-7.5 HB3 ARG 140 - QD1 ILE 136 far 0 83 0 - 8.0-8.3 HB3 ARG 141 - QD1 ILE 136 far 0 73 0 - 8.9-9.8 HB2 LYS 86 - QD1 ILE 136 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (0.88, 0.76, 13.00 ppm; 2.81 A increased from 2.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.1-3.2 3.0=78, 9332/10466=43...(28) QG2 ILE 83 + QD1 ILE 136 OK 62 65 100 95 2.6-2.8 10319/9689=39...(19) QG2 VAL 80 - QD1 ILE 136 far 0 97 0 - 3.7-4.0 Violated in 0 structures by 0.00 A. Peak 4639 from cnoeabs.peaks (0.99, 0.76, 13.00 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 - QD1 ILE 136 far 0 85 0 - 8.9-9.2 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (1.65, 0.76, 13.00 ppm; 2.79 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 140 - QD1 ILE 136 far 0 100 0 - 5.7-5.9 HG3 ARG 141 - QD1 ILE 136 far 0 60 0 - 8.5-10.9 HB2 LYS 114 - QD1 ILE 136 far 0 100 0 - 9.1-10.2 HB2 ARG 145 - QD1 ILE 136 far 0 92 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (0.76, 0.76, 13.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 136 + QD1 ILE 136 OK 100 100 - 100 Peak 4642 from cnoeabs.peaks (8.45, 0.76, 13.00 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + QD1 ILE 136 OK 100 100 100 100 3.5-3.7 7765=100, 7761/2.5=81...(35) Violated in 0 structures by 0.00 A. Peak 4643 from cnoeabs.peaks (8.45, 4.46, 56.38 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ASP 137 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4644 from cnoeabs.peaks (4.46, 4.46, 56.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HA ASP 137 OK 100 100 - 100 Peak 4645 from cnoeabs.peaks (2.69, 4.46, 56.38 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HA ASP 137 OK 100 100 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4646 from cnoeabs.peaks (2.74, 4.46, 56.38 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4647 from cnoeabs.peaks (8.14, 4.46, 56.38 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HA ASP 137 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4648 from cnoeabs.peaks (7.99, 4.46, 56.38 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + HA ASP 137 OK 100 100 100 100 3.2-3.3 7814=100, 7824/4712=100...(15) H ARG 145 - HA ASP 137 far 0 93 0 - 8.8-17.2 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (1.93, 4.46, 56.38 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.4-4.1 4712=100, 7824/7814=68...(15) HB ILE 136 + HA ASP 137 OK 92 92 100 100 4.2-4.3 2.1/9679=84, 7761/2.9=72...(25) Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (1.89, 4.46, 56.38 ppm; 4.43 A increased from 4.17 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 4.0-4.3 1.8/4712=86, 4722=80...(15) HB ILE 136 + HA ASP 137 OK 83 83 100 100 4.2-4.3 2.1/9679=91, 7761/2.9=71...(25) HB3 ARG 141 + HA ASP 137 OK 28 100 35 81 4.7-5.9 9717/4.9=48, 4722=20...(10) HB2 ARG 144 - HA ASP 137 far 0 83 0 - 7.5-16.5 Violated in 0 structures by 0.00 A. Peak 4651 from cnoeabs.peaks (4.21, 2.69, 40.38 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 3.3-3.9 4572=87, 4573/1.8=73...(11) HA ARG 141 - HB2 ASP 137 far 0 63 0 - 6.2-8.1 HB THR 102 - HB3 ASP 13 far 0 42 0 - 9.2-16.8 HA ILE 101 - HB3 ASP 13 far 0 65 0 - 10.0-15.3 Violated in 1 structures by 0.02 A. Peak 4652 from cnoeabs.peaks (8.45, 2.69, 40.38 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * H ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.3-3.3 7767=100, 7768/1.8=74...(15) H GLY 15 - HB3 ASP 13 far 3 61 5 - 3.0-8.0 H GLY 15 - HB3 ASP 16 far 0 64 0 - 4.9-7.5 H LYS 61 - HB3 ASP 13 far 0 39 0 - 5.1-9.3 H LYS 61 - HB3 ASP 16 far 0 41 0 - 8.2-13.3 Violated in 1 structures by 0.01 A. Peak 4653 from cnoeabs.peaks (4.46, 2.69, 40.38 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.5-2.8 3.0=100 HA ILE 58 - HB3 ASP 13 far 0 31 0 - 7.2-11.8 HA ILE 58 - HB3 ASP 16 far 0 32 0 - 8.0-11.5 HA ASN 84 - HB2 ASP 137 far 0 60 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4654 from cnoeabs.peaks (2.69, 2.69, 40.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 137 + HB2 ASP 137 OK 100 100 - 100 HB3 ASP 16 + HB3 ASP 16 OK 68 68 - 100 HB3 ASP 13 + HB3 ASP 13 OK 61 61 - 100 Peak 4655 from cnoeabs.peaks (2.74, 2.69, 40.38 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 137 + HB2 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 - HB3 ASP 16 far 0 68 0 - 7.6-17.4 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (8.14, 2.69, 40.38 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * H SER 138 + HB2 ASP 137 OK 100 100 100 100 3.3-4.0 7778=100, 7779/1.8=96...(17) H HIS 14 + HB3 ASP 13 OK 63 64 100 98 2.6-4.7 4.5=84, 117/1.8=72, 4.6/6012=52 H HIS 14 - HB3 ASP 16 far 0 67 0 - 5.6-9.5 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (4.21, 2.74, 40.38 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB3 ASP 137 OK 100 100 100 100 2.8-3.1 4573=100, 4651/1.8=79...(11) HA ARG 141 - HB3 ASP 137 far 0 63 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 4658 from cnoeabs.peaks (8.45, 2.74, 40.38 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.1-2.8 7768=100, 7767/1.8=73...(19) Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (4.46, 2.74, 40.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASN 84 - HB3 ASP 137 far 0 60 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.69, 2.74, 40.38 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HB3 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (2.74, 2.74, 40.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HB3 ASP 137 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (8.14, 2.74, 40.38 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HB3 ASP 137 OK 100 100 100 100 2.7-3.3 7779=100, 7776/7768=76...(17) Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (8.14, 4.26, 60.42 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HA SER 138 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (4.26, 4.26, 60.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 138 + HA SER 138 OK 100 100 - 100 Peak 4665 from cnoeabs.peaks (4.00, 4.26, 60.42 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.6-2.9 3.0=86, 7782/2.9=24...(13) * HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.3-2.8 3.0=86, 7781/2.9=22...(12) HA3 GLY 143 - HA SER 138 far 0 71 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (4.00, 4.26, 60.42 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.6-2.9 3.0=86, 7782/2.9=24...(13) HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.3-2.8 3.0=86, 7781/2.9=22...(12) HA3 GLY 143 - HA SER 138 far 0 71 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (7.93, 4.26, 60.42 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + HA SER 138 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.32 A): 3 out of 14 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.3-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 135 + HB3 SER 138 OK 88 100 100 88 2.7-3.1 4584=35, 2.1/9721=29...(10) ! HA ALA 135 - HB2 SER 138 far 5 100 5 - 3.9-4.5 HB THR 102 - HB2 SER 103 far 0 24 0 - 4.7-6.6 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.6-7.9 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.7-8.2 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.9-9.6 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.9-8.4 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.5-9.3 HB THR 102 - HB3 SER 100 far 0 41 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (8.14, 4.00, 62.89 ppm; 3.49 A): 3 out of 4 assignments used, quality = 1.00: H SER 138 + HB3 SER 138 OK 99 100 100 99 2.1-2.4 4.0=68, 7781/1.8=41...(20) * H SER 138 + HB2 SER 138 OK 99 100 100 99 3.3-3.6 4.0=68, 7781/1.8=44...(17) H THR 107 + HB2 SER 103 OK 38 48 100 78 3.1-3.7 7258=32, 4.6/10915=28...(8) H LEU 87 - HB2 SER 138 far 0 68 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 3 out of 13 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.3-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 135 + HB3 SER 138 OK 88 100 100 88 2.7-3.1 4584=35, 2.1/9721=29...(10) HA ALA 135 - HB2 SER 138 far 5 100 5 - 3.9-4.5 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 90 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.6-7.9 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.7-8.2 HA ARG 89 - HB3 SER 100 far 0 41 0 - 7.8-9.3 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.9-9.6 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.9-8.4 HA ARG 141 - HB3 SER 138 far 0 65 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 90 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4672 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Reference assignment not found: HB3 SER 138 - HB2 SER 138 Peak 4673 from cnoeabs.peaks (7.93, 4.00, 62.89 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: H ASN 139 + HB3 SER 138 OK 100 100 100 100 3.1-3.8 4.7=85, 7790/4.0=69...(19) * H ASN 139 + HB2 SER 138 OK 100 100 100 100 3.3-4.0 4.7=85, 7790/4.0=69...(12) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.4-9.2 H ILE 83 - HB2 SER 138 far 0 65 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.32 A): 3 out of 14 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.3-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.6-2.9 3.0=100 * HA ALA 135 + HB3 SER 138 OK 88 100 100 88 2.7-3.1 4584=35, 2.1/9721=29...(10) HA ALA 135 - HB2 SER 138 far 5 100 5 - 3.9-4.5 HB THR 102 - HB2 SER 103 far 0 24 0 - 4.7-6.6 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.6-7.9 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.7-8.2 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.9-9.6 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.9-8.4 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.5-9.3 HB THR 102 - HB3 SER 100 far 0 41 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (8.14, 4.00, 62.89 ppm; 3.49 A): 3 out of 4 assignments used, quality = 1.00: * H SER 138 + HB3 SER 138 OK 99 100 100 99 2.1-2.4 4.0=68, 7781/1.8=41...(20) H SER 138 + HB2 SER 138 OK 99 100 100 99 3.3-3.6 4.0=68, 7781/1.8=44...(17) H THR 107 + HB2 SER 103 OK 38 48 100 78 3.1-3.7 7258=32, 4.6/10915=28...(8) H LEU 87 - HB2 SER 138 far 0 68 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 3 out of 13 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.3-2.8 3.0=100 * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 135 + HB3 SER 138 OK 88 100 100 88 2.7-3.1 4584=35, 2.1/9721=29...(10) HA ALA 135 - HB2 SER 138 far 5 100 5 - 3.9-4.5 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 90 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.6-7.9 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.7-8.2 HA ARG 89 - HB3 SER 100 far 0 41 0 - 7.8-9.3 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.9-9.6 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.9-8.4 HA ARG 141 - HB3 SER 138 far 0 65 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 90 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Reference assignment not found: HB2 SER 138 - HB3 SER 138 Peak 4678 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 * HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4679 from cnoeabs.peaks (7.93, 4.00, 62.89 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB3 SER 138 OK 100 100 100 100 3.1-3.8 4.7=85, 7790/4.0=69...(19) H ASN 139 + HB2 SER 138 OK 100 100 100 100 3.3-4.0 4.7=85, 7790/4.0=69...(12) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.4-9.2 H ILE 83 - HB2 SER 138 far 0 65 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 4680 from cnoeabs.peaks (7.93, 4.65, 54.54 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 139 + HA ASN 139 OK 100 100 100 100 2.9-2.9 3.0=100 H ILE 83 - HA LEU 87 far 0 24 0 - 7.5-8.3 H ILE 83 - HA ASN 139 far 0 65 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 4681 from cnoeabs.peaks (4.65, 4.65, 54.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 139 + HA ASN 139 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 42 42 - 100 Peak 4682 from cnoeabs.peaks (2.82, 4.65, 54.54 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ASN 139 OK 100 100 100 100 3.0-3.0 3.0=97, 3.5/7808=30...(14) HB3 ASN 139 + HA ASN 139 OK 84 85 100 99 2.5-2.5 3.0=97, 3.5/7808=30...(12) Violated in 0 structures by 0.00 A. Peak 4683 from cnoeabs.peaks (2.80, 4.65, 54.54 ppm; 2.91 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 139 + HA ASN 139 OK 98 100 100 98 2.5-2.5 3.0=88, 3.5/7808=28...(12) HB2 ASN 139 + HA ASN 139 OK 83 85 100 98 3.0-3.0 3.0=88, 3.5/7808=28...(13) HB3 ASN 84 - HA ASN 139 far 0 76 0 - 7.8-9.4 HB3 ASN 84 - HA LEU 87 far 0 29 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 4686 from cnoeabs.peaks (7.99, 4.65, 54.54 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HA ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 145 - HA ASN 139 far 0 93 0 - 8.4-13.3 H VAL 73 - HA LEU 87 far 0 46 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 4687 from cnoeabs.peaks (3.71, 2.82, 39.01 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 3.0-3.2 4600=70, 7787/4.0=51...(14) HA ILE 136 + HB3 ASN 139 OK 55 61 90 100 4.7-4.9 4601/1.8=80, 7787/4.0=51...(15) Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (7.93, 2.82, 39.01 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB2 ASN 139 OK 99 100 100 99 2.4-2.4 4.0=63, 7796/1.8=44...(20) H ASN 139 + HB3 ASN 139 OK 60 61 100 98 3.6-3.6 4.0=63, 7795/1.8=44...(16) H ILE 83 - HB2 ASN 139 far 0 65 0 - 7.9-8.2 H ILE 83 - HB3 ASN 139 far 0 33 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (4.65, 2.82, 39.01 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 139 + HB2 ASN 139 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASN 139 + HB3 ASN 139 OK 61 61 100 100 2.5-2.5 3.0=100 HG1 THR 110 - HB2 ASN 139 far 0 99 0 - 8.6-10.8 HG1 THR 110 - HB3 ASN 139 far 0 59 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (2.82, 2.82, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HB2 ASN 139 OK 100 100 - 100 HB2 ASP 40 + HB2 ASP 40 OK 80 80 - 100 HB3 ASN 139 + HB3 ASN 139 OK 46 46 - 100 Peak 4691 from cnoeabs.peaks (2.80, 2.82, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: HB2 ASN 139 + HB2 ASN 139 OK 85 85 - 100 HB3 ASN 139 + HB3 ASN 139 OK 61 61 - 100 HB2 ASP 40 + HB2 ASP 40 OK 54 54 - 100 Reference assignment not found: HB3 ASN 139 - HB2 ASN 139 Peak 4692 from cnoeabs.peaks (6.95, 2.82, 39.01 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.8-3.6 3.5=100 HD21 ASN 139 + HB3 ASN 139 OK 61 61 100 100 3.5-4.1 3.5=100 QD PHE 38 - HB2 ASP 40 far 0 69 0 - 6.8-7.2 QD PHE 23 - HB2 ASP 40 far 0 76 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 4693 from cnoeabs.peaks (7.89, 2.82, 39.01 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: * HD22 ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.5-3.7 3.5=100 HD22 ASN 139 + HB3 ASN 139 OK 61 61 100 100 3.5-4.1 3.5=100 H PHE 38 - HB2 ASP 40 far 0 54 0 - 5.6-6.2 H ILE 83 - HB2 ASN 139 far 0 100 0 - 7.9-8.2 H ILE 83 - HB3 ASN 139 far 0 61 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (7.99, 2.82, 39.01 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 140 + HB2 ASN 139 OK 100 100 100 100 2.8-3.0 4.6=80, 7820/1.8=49...(20) H ARG 140 + HB3 ASN 139 OK 61 61 100 100 3.7-3.9 4.6=80, 7819/1.8=50...(19) H ARG 145 - HB3 ASN 139 far 0 52 0 - 7.1-14.6 H ARG 145 - HB2 ASN 139 far 0 93 0 - 7.6-15.8 Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (3.71, 2.80, 39.01 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB3 ASN 139 OK 100 100 100 100 4.7-4.9 4601/1.8=81, 7787/4.0=53...(15) HA ILE 136 + HB2 ASN 139 OK 61 61 100 100 3.0-3.2 4601=99, 4612/10336=68...(14) Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (7.93, 2.80, 39.01 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB3 ASN 139 OK 99 100 100 99 3.6-3.6 4.0=67, 7795/1.8=45...(16) H ASN 139 + HB2 ASN 139 OK 61 61 100 99 2.4-2.4 4.0=67, 7796/1.8=45...(20) H ILE 83 - HB2 ASN 139 far 0 33 0 - 7.9-8.2 H ILE 83 - HB3 ASN 139 far 0 65 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 4697 from cnoeabs.peaks (4.65, 2.80, 39.01 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 139 + HB3 ASN 139 OK 100 100 100 100 2.5-2.5 3.0=100 HA ASN 139 + HB2 ASN 139 OK 61 61 100 100 3.0-3.0 3.0=100 HG1 THR 110 - HB2 ASN 139 far 0 59 0 - 8.6-10.8 HG1 THR 110 - HB3 ASN 139 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4698 from cnoeabs.peaks (2.82, 2.80, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HB3 ASN 139 + HB3 ASN 139 OK 85 85 - 100 HB2 ASN 139 + HB2 ASN 139 OK 61 61 - 100 Reference assignment not found: HB2 ASN 139 - HB3 ASN 139 Peak 4699 from cnoeabs.peaks (2.80, 2.80, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 139 + HB3 ASN 139 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 46 46 - 100 Peak 4700 from cnoeabs.peaks (6.95, 2.80, 39.01 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 139 + HB3 ASN 139 OK 100 100 100 100 3.5-4.1 3.5=100 HD21 ASN 139 + HB2 ASN 139 OK 61 61 100 100 2.8-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (7.89, 2.80, 39.01 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HD22 ASN 139 + HB3 ASN 139 OK 100 100 100 100 3.5-4.1 3.5=100 HD22 ASN 139 + HB2 ASN 139 OK 61 61 100 100 2.5-3.7 3.5=100 H ILE 83 - HB2 ASN 139 far 0 61 0 - 7.9-8.2 H ILE 83 - HB3 ASN 139 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 4702 from cnoeabs.peaks (7.99, 2.80, 39.01 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 140 + HB3 ASN 139 OK 100 100 100 100 3.7-3.9 4.6=90, 7819/1.8=52...(19) H ARG 140 + HB2 ASN 139 OK 61 61 100 100 2.8-3.0 4.6=90, 7820/1.8=51...(19) H ARG 145 - HB3 ASN 139 far 0 93 0 - 7.1-14.6 H ARG 145 - HB2 ASN 139 far 0 52 0 - 7.6-15.8 Violated in 0 structures by 0.00 A. Peak 4703 from cnoeabs.peaks (7.99, 4.28, 57.11 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + HA ARG 140 OK 100 100 100 100 2.9-2.9 2.9=100 H ARG 145 - HA ARG 140 far 0 93 0 - 4.6-13.3 Violated in 0 structures by 0.00 A. Peak 4704 from cnoeabs.peaks (4.28, 4.28, 57.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 140 + HA ARG 140 OK 100 100 - 100 Peak 4705 from cnoeabs.peaks (1.93, 4.28, 57.11 ppm; 3.08 A increased from 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 136 - HA ARG 140 far 0 92 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (1.89, 4.28, 57.11 ppm; 2.92 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-2.5 3.0=91, 2.9/4707=45...(27) HB2 ARG 144 - HA ARG 140 far 4 83 5 - 3.2-12.6 HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.5-5.7 HB ILE 136 - HA ARG 140 far 0 83 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (1.65, 4.28, 57.11 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.75: * HG2 ARG 140 + HA ARG 140 OK 75 100 75 100 3.5-4.0 3.8=53, 2.9/4706=52...(22) HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.6-7.8 HB2 ARG 145 - HA ARG 140 far 0 93 0 - 6.0-15.3 HG13 ILE 136 - HA ARG 140 far 0 100 0 - 8.6-8.9 Violated in 20 structures by 0.54 A. Peak 4708 from cnoeabs.peaks (1.74, 4.28, 57.11 ppm; 3.69 A increased from 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.6 3.8=90, 1.8/4707=89...(22) HB3 ARG 144 - HA ARG 140 far 5 97 5 - 2.7-12.5 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4709 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.75 A increased from 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 3.7-5.2 2.9/4707=93, 3.4/4706=89...(26) HD3 ARG 140 + HA ARG 140 OK 99 99 100 100 3.6-5.3 2.9/4707=93, 3.4/4706=89...(26) HD3 ARG 141 - HA ARG 140 far 0 89 0 - 6.4-8.5 HD2 ARG 141 - HA ARG 140 far 0 81 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 4710 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.76 A increased from 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 140 + HA ARG 140 OK 100 100 100 100 3.6-5.3 2.9/4707=93, 3.4/4706=89...(26) HD2 ARG 140 + HA ARG 140 OK 99 99 100 100 3.7-5.2 2.9/4707=93, 3.4/4706=89...(26) HD3 ARG 144 - HA ARG 140 far 10 65 15 - 5.2-14.2 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.4-8.5 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (8.20, 4.28, 57.11 ppm; 3.52 A increased from 3.31 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 141 + HA ARG 140 OK 100 100 100 100 3.4-3.5 3.6=96, 7834/3.0=40...(11) H GLU 142 - HA ARG 140 poor 18 98 35 51 3.6-4.7 10509/2.9=39...(3) H ILE 136 - HA ARG 140 far 0 90 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (4.46, 1.93, 30.10 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 2.4-4.1 7814/7824=68...(15) Violated in 1 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (7.99, 1.93, 30.10 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.5-2.9 7824=100, 4723/1.8=70...(44) H ARG 145 - HB2 ARG 140 far 0 93 0 - 6.6-15.2 H GLN 47 - HB2 PRO 118 far 0 97 0 - 7.9-9.9 H THR 51 - HB2 PRO 118 far 0 78 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (4.28, 1.93, 30.10 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 97 97 100 100 2.3-2.7 2.3=100 HA PRO 118 - HB3 GLU 122 far 0 39 0 - 4.6-5.7 HA SER 138 - HB2 ARG 140 far 0 96 0 - 5.3-7.1 HA ARG 49 - HB2 PRO 118 far 0 97 0 - 7.2-8.1 HA GLU 142 - HB2 ARG 140 far 0 63 0 - 7.6-8.7 HA ALA 135 - HB2 ARG 140 far 0 92 0 - 8.5-9.3 HA2 GLY 50 - HB2 PRO 118 far 0 89 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (1.93, 1.93, 30.10 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 140 + HB2 ARG 140 OK 100 100 - 100 HB2 PRO 118 + HB2 PRO 118 OK 96 96 - 100 HB3 GLU 122 + HB3 GLU 122 OK 33 33 - 100 Peak 4716 from cnoeabs.peaks (1.89, 1.93, 30.10 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 141 - HB2 ARG 140 far 0 100 0 - 4.4-6.4 HB ILE 136 - HB2 ARG 140 far 0 83 0 - 5.8-6.3 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 6.1-14.5 HB3 LYS 48 - HB2 PRO 118 far 0 84 0 - 7.8-10.9 HB2 LYS 48 - HB2 PRO 118 far 0 71 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (1.65, 1.93, 30.10 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.3 2.9=100 HG3 ARG 141 - HB2 ARG 140 far 9 63 15 - 3.8-8.5 HG13 ILE 136 - HB2 ARG 140 far 0 100 0 - 6.7-8.0 HB2 ARG 145 - HB2 ARG 140 far 0 93 0 - 6.9-17.1 HG2 ARG 124 - HB3 GLU 122 far 0 38 0 - 7.4-8.9 HD3 LYS 48 - HB2 PRO 118 far 0 82 0 - 7.7-10.6 HD2 LYS 48 - HB2 PRO 118 far 0 92 0 - 8.8-11.9 HD3 LYS 48 - HB3 GLU 122 far 0 30 0 - 9.0-12.3 HB2 LYS 114 - HB2 PRO 118 far 0 97 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (1.74, 1.93, 30.10 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 ARG 49 - HB2 PRO 118 far 0 98 0 - 5.1-6.2 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.7-14.4 HB2 ARG 49 - HB3 GLU 122 far 0 40 0 - 8.6-11.0 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 9.0-11.1 HB ILE 83 - HB2 ARG 140 far 0 95 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 3.89 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-4.0 3.4=100 HD3 ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.9-3.8 3.4=100 HD2 ARG 141 - HB2 ARG 140 far 8 81 10 - 4.4-8.8 HD3 ARG 141 - HB2 ARG 140 far 0 89 0 - 4.8-9.0 HB3 TYR 117 - HB2 PRO 118 far 0 97 0 - 6.0-7.0 HG3 MET 46 - HB2 PRO 118 far 0 95 0 - 6.8-9.6 HD3 ARG 124 - HB3 GLU 122 far 0 38 0 - 8.0-10.2 HB3 TYR 117 - HB3 GLU 122 far 0 39 0 - 9.4-10.2 HG3 MET 46 - HB3 GLU 122 far 0 38 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 3.89 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-3.8 3.4=100 HD2 ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.9-4.0 3.4=100 HD2 ARG 141 - HB2 ARG 140 far 9 93 10 - 4.4-8.8 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 4.7-16.0 HD3 ARG 141 - HB2 ARG 140 far 0 97 0 - 4.8-9.0 HB3 TYR 117 - HB2 PRO 118 far 0 98 0 - 6.0-7.0 HG3 MET 46 - HB2 PRO 118 far 0 98 0 - 6.8-9.6 HD3 ARG 124 - HB3 GLU 122 far 0 40 0 - 8.0-10.2 HB3 TYR 117 - HB3 GLU 122 far 0 40 0 - 9.4-10.2 HG3 MET 46 - HB3 GLU 122 far 0 40 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (8.20, 1.93, 30.10 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 141 + HB2 ARG 140 OK 100 100 100 100 2.8-4.2 7834=92, 3.2/7824=81...(21) H ARG 124 - HB3 GLU 122 poor 19 35 70 76 4.4-5.0 7540/7526=50...(4) H GLU 142 - HB2 ARG 140 far 5 98 5 - 4.8-6.3 H ILE 136 - HB2 ARG 140 far 0 90 0 - 7.1-7.6 H ARG 124 - HB2 PRO 118 far 0 91 0 - 8.0-9.8 H GLY 125 - HB2 PRO 118 far 0 58 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (4.46, 1.89, 30.10 ppm; 4.37 A increased from 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 4.0-4.3 4712/1.8=84, 4650=83...(15) HA ASP 137 + HB3 ARG 141 OK 25 90 35 78 4.7-5.9 4.9/9717=47, 4650=17...(9) HA ASN 84 - HB3 ARG 141 far 0 49 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (7.99, 1.89, 30.10 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 140 + HB3 ARG 140 OK 100 100 100 100 3.6-3.6 7824/1.8=89, 4.0=72...(41) H ARG 140 - HB3 ARG 141 far 5 90 5 - 4.2-4.6 H ARG 145 - HB3 ARG 140 far 0 93 0 - 4.8-14.8 H ARG 145 - HB3 ARG 141 far 0 80 0 - 7.6-12.6 Violated in 3 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (4.28, 1.89, 30.10 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.4-2.5 3.0=100 HA SER 138 + HB3 ARG 141 OK 79 83 100 95 2.6-3.1 9717=68, 10468/2.8=31...(12) HA GLU 142 - HB3 ARG 141 far 0 51 0 - 4.5-5.2 HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.5-5.7 HA SER 138 - HB3 ARG 140 far 0 96 0 - 6.9-7.3 HA GLU 142 - HB3 ARG 140 far 0 63 0 - 7.7-8.1 HA ALA 135 - HB3 ARG 141 far 0 79 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (1.93, 1.89, 30.10 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.4-6.4 HB ILE 136 - HB3 ARG 140 far 0 92 0 - 7.0-7.4 HB ILE 136 - HB3 ARG 141 far 0 79 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (1.89, 1.89, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 140 + HB3 ARG 140 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 90 90 - 100 Peak 4727 from cnoeabs.peaks (1.65, 1.89, 30.10 ppm; 3.65 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.2-2.8 2.8=100 HG3 ARG 141 - HB3 ARG 140 far 0 63 0 - 4.8-7.8 HG2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.4-6.7 HB2 ARG 145 - HB3 ARG 140 far 0 93 0 - 5.4-16.8 HG13 ILE 136 - HB3 ARG 140 far 0 100 0 - 8.2-8.7 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 8.5-14.3 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (1.74, 1.89, 30.10 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.7-2.8 2.9=100 HG3 ARG 140 - HB3 ARG 141 poor 18 90 20 - 3.8-7.1 HB3 ARG 144 - HB3 ARG 140 far 0 97 0 - 5.0-13.9 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (3.22, 1.89, 30.10 ppm; 4.35 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 99 99 100 100 2.0-3.6 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 75 75 100 100 2.0-4.0 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 67 67 100 100 2.1-3.7 3.5=100 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.3-8.8 HD2 ARG 141 - HB3 ARG 140 far 0 81 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 88 0 - 6.2-8.7 HD3 ARG 141 - HB3 ARG 140 far 0 89 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 4730 from cnoeabs.peaks (3.22, 1.89, 30.10 ppm; 4.40 A): 4 out of 10 assignments used, quality = 1.00: * HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.0-3.6 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 99 99 100 100 1.9-3.5 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.0-4.0 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.1-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 7 65 10 - 3.6-15.6 HD3 ARG 144 - HB3 ARG 141 far 5 53 10 - 4.9-13.5 HD2 ARG 140 - HB3 ARG 141 far 0 88 0 - 5.3-8.8 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.2-8.7 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 4731 from cnoeabs.peaks (8.20, 1.89, 30.10 ppm; 4.88 A): 4 out of 6 assignments used, quality = 1.00: * H ARG 141 + HB3 ARG 140 OK 100 100 100 100 3.8-4.0 4.7=100 H ARG 141 + HB3 ARG 141 OK 90 90 100 100 2.1-2.4 4.0=100 H GLU 142 + HB3 ARG 141 OK 86 86 100 100 2.5-3.3 4.4=100 H GLU 142 + HB3 ARG 140 OK 23 98 30 79 5.1-6.0 10509/4723=64...(3) H ILE 136 - HB3 ARG 141 far 0 77 0 - 8.5-9.4 H ILE 136 - HB3 ARG 140 far 0 90 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (7.99, 1.65, 27.04 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.3-2.8 7826=100, 7827/1.8=86...(43) H ARG 145 - HG2 ARG 140 far 0 93 0 - 6.8-16.6 H ALA 104 - HG2 ARG 89 far 0 79 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (4.28, 1.65, 27.04 ppm; 3.93 A increased from 3.14 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 140 + HG2 ARG 140 OK 100 100 100 100 3.5-4.0 3.8=100 HA ARG 89 + HG2 ARG 89 OK 65 65 100 100 3.5-3.8 3.8=100 HB THR 99 - HG2 ARG 89 far 0 74 0 - 4.9-7.5 HA SER 138 - HG2 ARG 140 far 0 96 0 - 5.7-6.4 HA SER 100 - HG2 ARG 89 far 0 48 0 - 7.4-9.8 HA ALA 135 - HG2 ARG 140 far 0 92 0 - 7.5-7.9 HA GLU 142 - HG2 ARG 140 far 0 63 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 4734 from cnoeabs.peaks (1.93, 1.65, 27.04 ppm; 3.00 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-2.3 2.9=100 HB2 ARG 89 + HG2 ARG 89 OK 79 79 100 100 2.2-3.0 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 46 46 100 100 2.4-3.0 2.8=100 HB ILE 136 - HG2 ARG 140 far 0 92 0 - 4.3-4.5 HB2 LYS 86 - HG2 ARG 89 far 0 74 0 - 4.3-8.6 HB ILE 101 - HG2 ARG 89 far 0 48 0 - 8.6-10.9 QE MET 68 - HG2 ARG 89 far 0 60 0 - 9.6-12.1 HG13 ILE 83 - HG2 ARG 140 far 0 95 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (1.89, 1.65, 27.04 ppm; 3.05 A increased from 2.87 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.4-3.0 2.8=100 HB ILE 136 - HG2 ARG 140 far 0 83 0 - 4.3-4.5 HB2 LYS 86 - HG2 ARG 89 far 0 52 0 - 4.3-8.6 HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 4.5-8.1 HB3 ARG 141 - HG2 ARG 140 far 0 100 0 - 5.4-6.7 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 5.8-15.8 HB ILE 101 - HG2 ARG 89 far 0 76 0 - 8.6-10.9 QE MET 68 - HG2 ARG 89 far 0 69 0 - 9.6-12.1 HG13 ILE 83 - HG2 ARG 140 far 0 78 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4736 from cnoeabs.peaks (1.65, 1.65, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 140 + HG2 ARG 140 OK 100 100 - 100 HG2 ARG 89 + HG2 ARG 89 OK 74 74 - 100 Peak 4737 from cnoeabs.peaks (1.74, 1.65, 27.04 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 + HG2 ARG 89 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HG2 ARG 140 far 0 97 0 - 6.0-15.9 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 8.0-9.7 HB ILE 83 - HG2 ARG 140 far 0 95 0 - 8.6-9.1 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 9.1-11.0 HB3 ARG 109 - HG2 ARG 89 far 0 64 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (3.22, 1.65, 27.04 ppm; 3.21 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 74 74 100 100 2.3-3.0 3.0=100 HD2 ARG 89 + HG2 ARG 89 OK 50 50 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 81 0 - 5.9-8.7 HD3 ARG 141 - HG2 ARG 140 far 0 89 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 4739 from cnoeabs.peaks (3.22, 1.65, 27.04 ppm; 3.19 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 5.9-8.7 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 6.2-9.1 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 6.5-17.5 HA VAL 73 - HG2 ARG 89 far 0 48 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (8.20, 1.65, 27.04 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 141 + HG2 ARG 140 OK 100 100 100 100 3.7-4.6 3.6/4707=96, 3.2/7826=96...(23) H ILE 136 + HG2 ARG 140 OK 89 90 100 99 5.6-5.9 3.4/7764=82...(5) H GLU 142 - HG2 ARG 140 far 0 98 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (7.99, 1.74, 27.04 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.0-3.0 7827=100, 7826/1.8=82...(38) H ARG 145 - HG3 ARG 140 far 0 93 0 - 5.2-15.7 H ALA 104 - HG3 ARG 89 far 0 67 0 - 6.5-10.9 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (4.28, 1.74, 27.04 ppm; 3.70 A increased from 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.4-3.6 4708=100, 4707/1.8=89...(22) HA ARG 89 + HG3 ARG 89 OK 53 54 100 98 2.6-3.8 3.8=95, 3.5/7035=33...(4) HB THR 99 - HG3 ARG 89 far 3 62 5 - 3.7-7.0 HA SER 138 - HG3 ARG 140 far 0 96 0 - 4.5-7.2 HA SER 100 - HG3 ARG 89 far 0 39 0 - 6.3-9.9 HA GLU 142 - HG3 ARG 140 far 0 63 0 - 7.3-9.0 HA ALA 135 - HG3 ARG 140 far 0 92 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.93, 1.74, 27.04 ppm; 3.09 A increased from 2.91 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.4-3.0 2.8=100 HB3 ARG 89 + HG3 ARG 89 OK 37 37 100 100 2.5-3.0 2.8=100 HB2 LYS 86 - HG3 ARG 89 far 0 62 0 - 5.3-8.8 HB ILE 136 - HG3 ARG 140 far 0 92 0 - 5.6-5.8 HB ILE 101 - HG3 ARG 89 far 0 39 0 - 6.9-10.7 QE MET 68 - HG3 ARG 89 far 0 49 0 - 9.5-11.7 HG13 ILE 83 - HG3 ARG 140 far 0 95 0 - 9.7-11.5 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (1.89, 1.74, 27.04 ppm; 2.84 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.7-2.8 4728=100, 4706/4708=33...(30) HB3 ARG 89 + HG3 ARG 89 OK 65 65 100 100 2.5-3.0 2.8=100 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 3.8-7.1 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 4.1-15.0 HB3 LYS 93 - HG3 ARG 89 far 0 68 0 - 4.4-7.8 HB2 LYS 86 - HG3 ARG 89 far 0 43 0 - 5.3-8.8 HB ILE 136 - HG3 ARG 140 far 0 83 0 - 5.6-5.8 HB ILE 101 - HG3 ARG 89 far 0 64 0 - 6.9-10.7 QE MET 68 - HG3 ARG 89 far 0 57 0 - 9.5-11.7 HG13 ILE 83 - HG3 ARG 140 far 0 78 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (1.65, 1.74, 27.04 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 + HG3 ARG 89 OK 62 62 100 100 1.8-1.8 1.8=100 HG3 ARG 141 - HG3 ARG 140 far 0 63 0 - 3.2-8.2 HD2 LYS 93 - HG3 ARG 89 far 0 44 0 - 4.3-8.7 HD3 LYS 93 - HG3 ARG 89 far 0 67 0 - 5.0-8.9 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 5.1-17.7 HG13 ILE 136 - HG3 ARG 140 far 0 100 0 - 6.3-7.7 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (1.74, 1.74, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 140 + HG3 ARG 140 OK 100 100 - 100 HG3 ARG 89 + HG3 ARG 89 OK 57 57 - 100 Peak 4747 from cnoeabs.peaks (3.22, 1.74, 27.04 ppm; 3.36 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG3 ARG 140 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 62 62 100 100 2.2-3.0 3.0=100 HD2 ARG 89 + HG3 ARG 89 OK 41 41 100 100 2.2-3.0 3.0=100 HD3 ARG 141 - HG3 ARG 140 far 0 89 0 - 5.7-9.7 HD2 ARG 141 - HG3 ARG 140 far 0 81 0 - 5.8-9.4 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (3.22, 1.74, 27.04 ppm; 3.33 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 ARG 140 + HG3 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 5.7-16.6 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 5.7-9.7 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 5.8-9.4 HA VAL 73 - HG3 ARG 89 far 0 39 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (4.28, 3.22, 43.34 ppm; 4.81 A increased from 4.28 A): 5 out of 15 assignments used, quality = 1.00: * HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.7-5.2 4707/2.9=94, 4706/3.4=90...(26) HA ARG 140 + HD3 ARG 140 OK 97 97 100 100 3.6-5.3 4707/2.9=94, 4706/3.4=90...(26) HA ARG 89 + HD3 ARG 89 OK 68 74 100 92 3.6-5.0 5.5=68, 2883/3.0=45...(5) HA SER 138 + HD3 ARG 141 OK 46 62 75 100 2.0-5.5 9717/3.5=72...(11) HB THR 99 + HD3 ARG 89 OK 21 83 40 65 4.3-7.3 ~10114=38, 2.1/10114=23...(4) HA SER 100 - HD3 ARG 89 poor 11 55 20 - 4.6-8.9 HA GLU 142 - HD3 ARG 141 far 4 36 10 - 2.5-7.7 HA SER 138 - HD2 ARG 140 far 0 96 0 - 6.3-8.8 HA ARG 140 - HD3 ARG 141 far 0 69 0 - 6.4-8.5 HA SER 138 - HD3 ARG 140 far 0 90 0 - 7.0-8.9 HA ALA 135 - HD3 ARG 141 far 0 58 0 - 7.3-11.1 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 8.6-11.2 HA GLU 142 - HD3 ARG 140 far 0 58 0 - 9.1-11.2 HA ALA 135 - HD2 ARG 140 far 0 92 0 - 9.2-10.8 HA ALA 135 - HD3 ARG 140 far 0 86 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (1.93, 3.22, 43.34 ppm; 3.84 A): 4 out of 11 assignments used, quality = 1.00: * HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.9-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.9-3.8 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 87 87 100 100 2.4-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.0-3.5 3.5=100 HB ILE 136 - HD3 ARG 140 far 0 86 0 - 4.8-6.8 HB2 ARG 140 - HD3 ARG 141 far 0 69 0 - 4.8-9.0 HB ILE 136 - HD2 ARG 140 far 0 92 0 - 5.0-7.0 HB2 LYS 86 - HD3 ARG 89 far 0 83 0 - 5.3-8.7 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.4-11.2 HB ILE 136 - HD3 ARG 141 far 0 58 0 - 8.2-11.8 HB3 PRO 98 - HD3 ARG 89 far 0 59 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4753 from cnoeabs.peaks (1.89, 3.22, 43.34 ppm; 3.86 A): 4 out of 16 assignments used, quality = 1.00: * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.0-3.6 3.4=100 HB3 ARG 89 + HD3 ARG 89 OK 86 86 100 100 2.0-3.5 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 68 68 100 100 2.0-4.0 3.5=100 HB ILE 136 - HD3 ARG 140 far 0 77 0 - 4.8-6.8 HB ILE 136 - HD2 ARG 140 far 0 83 0 - 5.0-7.0 HB2 ARG 144 - HD2 ARG 140 far 0 83 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 5.3-8.8 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 5.3-8.7 HB2 ARG 144 - HD3 ARG 140 far 0 77 0 - 5.4-17.2 HB3 ARG 141 - HD3 ARG 140 far 0 96 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 50 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 69 0 - 6.3-8.3 HB3 LYS 93 - HD3 ARG 89 far 0 89 0 - 6.9-8.5 HB ILE 101 - HD3 ARG 89 far 0 85 0 - 7.4-11.2 HB ILE 136 - HD3 ARG 141 far 0 50 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 4754 from cnoeabs.peaks (1.65, 3.22, 43.34 ppm; 3.32 A): 4 out of 15 assignments used, quality = 1.00: * HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 83 83 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 36 36 100 100 2.5-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 0 63 0 - 4.1-10.0 HB2 ARG 145 - HD2 ARG 140 far 0 93 0 - 4.4-19.2 HG3 ARG 141 - HD3 ARG 140 far 0 58 0 - 4.6-9.5 HB2 ARG 145 - HD3 ARG 140 far 0 88 0 - 5.2-19.8 HG13 ILE 136 - HD2 ARG 140 far 0 100 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 97 0 - 5.7-8.2 HG2 ARG 140 - HD3 ARG 141 far 0 69 0 - 6.2-9.1 HD2 LYS 93 - HD3 ARG 89 far 0 61 0 - 6.4-10.7 HD3 LYS 93 - HD3 ARG 89 far 0 88 0 - 6.9-10.3 HB2 ARG 145 - HD3 ARG 141 far 0 59 0 - 8.6-17.6 HG LEU 97 - HD3 ARG 89 far 0 48 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (1.74, 3.22, 43.34 ppm; 3.24 A): 3 out of 11 assignments used, quality = 1.00: * HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.3-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 77 77 100 100 2.2-3.0 3.0=100 HG3 ARG 140 - HD3 ARG 141 far 0 69 0 - 5.7-9.7 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 5.9-16.6 HB3 ARG 144 - HD3 ARG 140 far 0 93 0 - 6.0-16.9 HB3 ARG 144 - HD3 ARG 141 far 0 64 0 - 6.4-14.8 HB3 ARG 109 - HD3 ARG 140 far 0 81 0 - 7.8-11.8 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 8.6-12.4 HB ILE 83 - HD2 ARG 140 far 0 95 0 - 9.8-11.9 HB ILE 83 - HD3 ARG 140 far 0 89 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 95 95 - 100 HD3 ARG 89 + HD3 ARG 89 OK 83 83 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4757 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 97 97 - 100 HD3 ARG 89 + HD3 ARG 89 OK 72 72 - 100 HD3 ARG 141 + HD3 ARG 141 OK 64 64 - 100 Reference assignment not found: HD3 ARG 140 - HD2 ARG 140 Peak 4760 from cnoeabs.peaks (4.28, 3.22, 43.34 ppm; 4.30 A): 5 out of 19 assignments used, quality = 1.00: * HA ARG 140 + HD3 ARG 140 OK 90 100 90 100 3.6-5.3 4707/2.9=85, 4706/3.4=79...(26) HA ARG 140 + HD2 ARG 140 OK 82 97 85 100 3.7-5.2 4707/2.9=85, 4706/3.4=79...(26) HA SER 138 + HD2 ARG 141 OK 71 72 100 98 2.8-4.3 9717/3.5=61...(11) HA SER 138 + HD3 ARG 141 OK 45 84 55 98 2.0-5.5 9717/3.5=61...(11) HA ARG 89 + HD3 ARG 89 OK 32 52 75 82 3.6-5.0 5.5=49, 2883/3.0=39...(5) HB THR 99 - HD3 ARG 89 poor 15 59 25 - 4.3-7.3 HA GLU 142 - HD3 ARG 141 far 5 52 10 - 2.5-7.7 HA GLU 142 - HD2 ARG 141 far 4 43 10 - 4.1-8.0 HA SER 100 - HD3 ARG 89 far 2 37 5 - 4.6-8.9 HA SER 138 - HD2 ARG 140 far 0 90 0 - 6.3-8.8 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.4-8.5 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 6.6-8.3 HA SER 138 - HD3 ARG 140 far 0 96 0 - 7.0-8.9 HA ALA 135 - HD3 ARG 141 far 0 80 0 - 7.3-11.1 HA ALA 135 - HD2 ARG 141 far 0 68 0 - 7.7-9.5 HA GLU 142 - HD2 ARG 140 far 0 58 0 - 8.6-11.2 HA GLU 142 - HD3 ARG 140 far 0 63 0 - 9.1-11.2 HA ALA 135 - HD2 ARG 140 far 0 86 0 - 9.2-10.8 HA ALA 135 - HD3 ARG 140 far 0 92 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4761 from cnoeabs.peaks (1.93, 3.22, 43.34 ppm; 3.99 A): 4 out of 13 assignments used, quality = 1.00: * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.9-3.8 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.9-4.0 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 63 63 100 100 2.4-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 35 35 100 100 2.0-3.5 3.5=100 HB2 ARG 140 - HD2 ARG 141 far 8 80 10 - 4.4-8.8 HB ILE 136 - HD3 ARG 140 far 0 92 0 - 4.8-6.8 HB2 ARG 140 - HD3 ARG 141 far 0 91 0 - 4.8-9.0 HB ILE 136 - HD2 ARG 140 far 0 86 0 - 5.0-7.0 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 5.3-8.7 HB ILE 101 - HD3 ARG 89 far 0 37 0 - 7.4-11.2 HB ILE 136 - HD2 ARG 141 far 0 68 0 - 7.8-10.8 HB ILE 136 - HD3 ARG 141 far 0 80 0 - 8.2-11.8 HB3 PRO 98 - HD3 ARG 89 far 0 40 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4762 from cnoeabs.peaks (1.89, 3.22, 43.34 ppm; 3.89 A): 5 out of 20 assignments used, quality = 1.00: * HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.0-3.6 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 97 97 100 100 1.9-3.5 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.0-4.0 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.1-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 62 62 100 100 2.0-3.5 3.5=100 HB ILE 136 - HD3 ARG 140 far 0 83 0 - 4.8-6.8 HB ILE 136 - HD2 ARG 140 far 0 77 0 - 5.0-7.0 HB2 ARG 144 - HD2 ARG 140 far 0 77 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 96 0 - 5.3-8.8 HB2 LYS 86 - HD3 ARG 89 far 0 40 0 - 5.3-8.7 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 5.4-17.2 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.2 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.3-8.3 HB3 LYS 93 - HD3 ARG 89 far 0 65 0 - 6.9-8.5 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.2-14.6 HB ILE 101 - HD3 ARG 89 far 0 61 0 - 7.4-11.2 HB ILE 136 - HD2 ARG 141 far 0 60 0 - 7.8-10.8 HB ILE 136 - HD3 ARG 141 far 0 70 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 4763 from cnoeabs.peaks (1.65, 3.22, 43.34 ppm; 3.51 A): 5 out of 18 assignments used, quality = 1.00: * HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.3-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.5-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 0 58 0 - 4.1-10.0 HB2 ARG 145 - HD2 ARG 140 far 0 88 0 - 4.4-19.2 HG3 ARG 141 - HD3 ARG 140 far 0 63 0 - 4.6-9.5 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 5.2-19.8 HG13 ILE 136 - HD2 ARG 140 far 0 97 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 100 0 - 5.7-8.2 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.7 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.2-9.1 HD2 LYS 93 - HD3 ARG 89 far 0 42 0 - 6.4-10.7 HD3 LYS 93 - HD3 ARG 89 far 0 64 0 - 6.9-10.3 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 8.6-17.6 HG LEU 97 - HD3 ARG 89 far 0 32 0 - 9.4-12.0 HB2 ARG 145 - HD2 ARG 141 far 0 70 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 4764 from cnoeabs.peaks (1.74, 3.22, 43.34 ppm; 3.37 A): 3 out of 13 assignments used, quality = 1.00: * HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 54 54 100 100 2.2-3.0 3.0=100 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.7 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.8-9.4 HB3 ARG 144 - HD2 ARG 140 far 0 93 0 - 5.9-16.6 HB3 ARG 144 - HD3 ARG 140 far 0 97 0 - 6.0-16.9 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 6.4-14.8 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 7.8-11.8 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 8.0-15.4 HB3 ARG 109 - HD2 ARG 140 far 0 81 0 - 8.6-12.4 HB ILE 83 - HD2 ARG 140 far 0 89 0 - 9.8-11.9 HB ILE 83 - HD3 ARG 140 far 0 95 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 ARG 140 + HD3 ARG 140 OK 99 99 - 100 HD2 ARG 140 + HD2 ARG 140 OK 97 97 - 100 HD3 ARG 141 + HD3 ARG 141 OK 76 76 - 100 HD3 ARG 89 + HD3 ARG 89 OK 59 59 - 100 HD2 ARG 141 + HD2 ARG 141 OK 58 58 - 100 Reference assignment not found: HD2 ARG 140 - HD3 ARG 140 Peak 4766 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD2 ARG 140 + HD2 ARG 140 OK 95 95 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD3 ARG 89 + HD3 ARG 89 OK 50 50 - 100 Peak 4768 from cnoeabs.peaks (8.20, 4.24, 56.73 ppm; 3.20 A): 3 out of 4 assignments used, quality = 1.00: * H ARG 141 + HA ARG 141 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 142 + HA ARG 141 OK 92 98 100 94 3.4-3.6 3.6=72, 7852/3.0=43...(8) H GLU 142 + HA GLU 142 OK 82 82 100 100 2.8-2.9 2.9=100 H ARG 141 - HA GLU 142 far 0 86 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 4769 from cnoeabs.peaks (4.24, 4.24, 56.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 141 + HA ARG 141 OK 100 100 - 100 HA GLU 142 + HA GLU 142 OK 80 80 - 100 Peak 4770 from cnoeabs.peaks (1.82, 4.24, 56.73 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 ARG 141 - HA GLU 142 far 0 86 0 - 4.0-5.6 HD3 LYS 86 - HA GLU 142 far 0 59 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (1.89, 4.24, 56.73 ppm; 3.09 A increased from 2.75 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 ARG 144 - HA ARG 141 far 9 90 10 - 2.9-11.3 HB3 ARG 140 - HA ARG 141 far 0 100 0 - 4.4-4.6 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.5-5.2 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 5.8-9.7 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.7-8.1 HB ILE 136 - HA ARG 141 far 0 73 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4772 from cnoeabs.peaks (1.61, 4.24, 56.73 ppm; 3.14 A increased from 2.96 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-3.2 4796=92, 1.8/4773=56...(20) HG2 ARG 141 - HA GLU 142 far 13 86 15 - 3.6-6.5 HG3 ARG 144 - HA ARG 141 lone 2 97 30 5 2.7-11.4 7853/3.6=2, 4796=1 HG2 ARG 144 - HA ARG 141 lone 1 100 25 4 3.0-10.8 7853/3.6=1, 4796=1, 1.8/4796=1 HG3 ARG 144 - HA GLU 142 far 0 81 0 - 3.9-9.5 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 4.8-8.7 Violated in 2 structures by 0.00 A. Peak 4773 from cnoeabs.peaks (1.68, 4.24, 56.73 ppm; 3.67 A increased from 3.26 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.3-3.7 3.8=87, 1.8/4772=84...(19) HG3 ARG 141 - HA GLU 142 far 13 86 15 - 3.0-6.6 HG2 ARG 140 - HA ARG 141 far 0 63 0 - 5.5-6.5 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 5.8-14.4 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 8.8-9.5 HB2 ARG 145 - HA GLU 142 far 0 75 0 - 8.9-11.9 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 9.7-11.2 Violated in 1 structures by 0.00 A. Peak 4774 from cnoeabs.peaks (3.20, 4.24, 56.73 ppm; 4.50 A increased from 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 141 + HA ARG 141 OK 100 100 100 100 4.2-4.9 3.0/4772=84, 3.0/4773=79...(14) HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 3.5-4.6 3.0/4772=84, 3.0/4773=79...(14) HD2 ARG 140 - HA ARG 141 poor 18 81 25 92 4.5-8.0 ~7837=31, ~7834=30...(16) HD2 ARG 144 - HA GLU 142 far 10 69 15 - 4.1-9.8 HD3 ARG 140 - HA ARG 141 far 9 93 10 - 4.8-7.9 HD2 ARG 141 - HA GLU 142 far 9 86 10 - 4.1-8.0 HD3 ARG 141 - HA GLU 142 far 9 85 10 - 2.5-7.7 HD2 ARG 144 - HA ARG 141 lone 2 87 35 5 3.5-13.3 3.0/4772=1, 3.0/4796=1 HD3 ARG 144 - HA ARG 141 lone 1 95 30 5 2.0-12.7 3.0/4772=1, 3.0/4796=1 HD3 ARG 144 - HA GLU 142 far 0 77 0 - 5.5-10.2 HD2 ARG 140 - HA GLU 142 far 0 63 0 - 8.6-11.2 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (3.21, 4.24, 56.73 ppm; 4.51 A increased from 4.00 A): 3 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 3.5-4.6 3.0/4772=84, 3.0/4773=79...(14) HD2 ARG 141 + HA ARG 141 OK 100 100 100 100 4.2-4.9 3.0/4772=84, 3.0/4773=79...(14) HD2 ARG 140 + HA ARG 141 OK 20 89 25 92 4.5-8.0 ~7837=32, ~7834=30...(16) HD3 ARG 140 - HA ARG 141 far 10 97 10 - 4.8-7.9 HD2 ARG 144 - HA GLU 142 far 9 61 15 - 4.1-9.8 HD3 ARG 141 - HA GLU 142 far 9 86 10 - 2.5-7.7 HD2 ARG 141 - HA GLU 142 far 9 85 10 - 4.1-8.0 HD3 ARG 144 - HA ARG 141 lone 1 89 30 5 2.0-12.7 3.0/4772=1, 3.0/4796=1 HD2 ARG 144 - HA ARG 141 lone 1 78 35 5 3.5-13.3 3.0/4772=1, 3.0/4796=1 HD3 ARG 144 - HA GLU 142 far 0 71 0 - 5.5-10.2 HD2 ARG 140 - HA GLU 142 far 0 71 0 - 8.6-11.2 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 4776 from cnoeabs.peaks (8.19, 4.24, 56.73 ppm; 3.21 A): 3 out of 4 assignments used, quality = 1.00: H ARG 141 + HA ARG 141 OK 98 98 100 100 2.8-2.9 2.9=100 * H GLU 142 + HA ARG 141 OK 94 100 100 94 3.4-3.6 3.6=72, 7852/3.0=45...(8) H GLU 142 + HA GLU 142 OK 86 86 100 100 2.8-2.9 2.9=100 H ARG 141 - HA GLU 142 far 0 82 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 4777 from cnoeabs.peaks (8.20, 1.82, 30.40 ppm; 3.72 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.9-3.6 7841=100, 7843/2.8=44...(20) H GLU 142 + HB2 ARG 141 OK 97 98 100 99 3.1-4.2 7852/1.8=75, 7851=69...(8) H GLU 131 - HB VAL 80 far 0 82 0 - 6.6-7.1 H ILE 136 - HB VAL 80 far 0 84 0 - 7.4-7.7 H ILE 136 - HB2 ARG 141 far 0 90 0 - 8.9-11.0 H THR 74 - HB3 MET 68 far 0 78 0 - 9.1-9.3 H GLY 125 - HB VAL 80 far 0 57 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (4.24, 1.82, 30.40 ppm; 3.02 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HA SER 138 - HB2 ARG 141 far 0 65 0 - 3.9-4.7 HA GLU 142 - HB2 ARG 141 far 0 97 0 - 4.0-5.6 HA ALA 135 - HB VAL 80 far 0 67 0 - 6.8-7.2 HA ALA 134 - HB2 ARG 141 far 0 63 0 - 7.8-10.3 HB THR 92 - HB3 MET 68 far 0 98 0 - 8.3-8.8 HA LYS 93 - HB3 MET 68 far 0 80 0 - 8.4-8.8 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 8.9-10.3 HA ALA 134 - HB VAL 80 far 0 57 0 - 9.3-9.7 HA LYS 85 - HB VAL 80 far 0 87 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (1.82, 1.82, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HB2 ARG 141 OK 100 100 - 100 HB3 MET 68 + HB3 MET 68 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 95 95 - 100 Peak 4780 from cnoeabs.peaks (1.89, 1.82, 30.40 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 - HB3 MET 68 far 0 83 0 - 3.2-3.2 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 5.1-10.8 HG13 ILE 83 - HB VAL 80 far 0 62 0 - 5.3-6.7 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.6-6.8 HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 5.8-5.9 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.5-6.7 HB ILE 136 - HB2 ARG 141 far 0 73 0 - 8.6-11.0 HB ILE 136 - HB VAL 80 far 0 67 0 - 9.5-9.8 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 9.5-9.9 HB3 LYS 85 - HB VAL 80 far 0 62 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4781 from cnoeabs.peaks (1.61, 1.82, 30.40 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HG2 ARG 144 - HB2 ARG 141 far 0 100 0 - 4.7-11.6 HG3 ARG 144 - HB2 ARG 141 far 0 97 0 - 4.7-11.3 HB2 LEU 79 - HB VAL 80 far 0 91 0 - 6.3-6.5 HB3 LEU 64 - HB3 MET 68 far 0 96 0 - 8.1-8.8 HB3 LEU 26 - HB3 MET 68 far 0 58 0 - 8.7-9.1 HG3 ARG 109 - HB VAL 80 far 0 57 0 - 8.7-9.8 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 9.2-9.6 HG LEU 108 - HB3 MET 68 far 0 99 0 - 9.6-10.4 HB2 LEU 87 - HB VAL 80 far 0 93 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4782 from cnoeabs.peaks (1.68, 1.82, 30.40 ppm; 2.85 A): 3 out of 13 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 78 78 100 100 1.8-1.8 1.8=100 HB2 LEU 95 + HB3 MET 68 OK 76 86 100 89 2.9-3.3 3.1/8429=20, 1985/2.9=17...(25) HB3 LEU 95 - HB3 MET 68 far 0 80 0 - 4.5-4.9 HB VAL 71 - HB3 MET 68 far 0 86 0 - 5.1-5.2 HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 5.4-8.0 HG LEU 97 - HB3 MET 68 far 0 99 0 - 6.3-6.7 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 7.1-14.5 HG13 ILE 136 - HB VAL 80 far 0 54 0 - 9.0-9.5 HG LEU 26 - HB3 MET 68 far 0 98 0 - 9.0-9.7 HD2 LYS 93 - HB3 MET 68 far 0 98 0 - 9.0-12.0 HB2 LYS 85 - HB VAL 80 far 0 82 0 - 9.1-10.2 HG2 ARG 124 - HB VAL 80 far 0 76 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (3.20, 1.82, 30.40 ppm; 3.88 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.1-3.9 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 9 95 10 - 4.0-12.6 HD2 ARG 140 - HB2 ARG 141 far 8 81 10 - 4.3-9.8 HD2 ARG 144 - HB2 ARG 141 far 4 87 5 - 4.3-13.1 HD3 ARG 140 - HB2 ARG 141 far 0 93 0 - 5.4-9.7 HA VAL 73 - HB VAL 80 far 0 90 0 - 9.0-9.3 HA VAL 73 - HB3 MET 68 far 0 94 0 - 9.5-9.7 HB3 TYR 117 - HB VAL 80 far 0 84 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (3.21, 1.82, 30.40 ppm; 3.87 A): 2 out of 9 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.1-3.9 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 9 89 10 - 4.0-12.6 HD2 ARG 140 - HB2 ARG 141 far 9 89 10 - 4.3-9.8 HD2 ARG 144 - HB2 ARG 141 far 4 78 5 - 4.3-13.1 HD3 ARG 140 - HB2 ARG 141 far 0 97 0 - 5.4-9.7 HA VAL 73 - HB VAL 80 far 0 84 0 - 9.0-9.3 HA VAL 73 - HB3 MET 68 far 0 88 0 - 9.5-9.7 HB3 TYR 117 - HB VAL 80 far 0 90 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 4785 from cnoeabs.peaks (8.19, 1.82, 30.40 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 142 + HB2 ARG 141 OK 99 100 100 99 3.1-4.2 7852/1.8=78, 7851=72...(8) H ARG 141 + HB2 ARG 141 OK 98 98 100 100 2.9-3.6 7841=97, 7843/2.8=42...(20) H GLU 131 - HB VAL 80 far 0 94 0 - 6.6-7.1 H ILE 136 - HB VAL 80 far 0 64 0 - 7.4-7.7 H ILE 136 - HB2 ARG 141 far 0 71 0 - 8.9-11.0 H THR 74 - HB3 MET 68 far 0 55 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (8.20, 1.89, 30.40 ppm; 3.67 A): 3 out of 8 assignments used, quality = 1.00: * H ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.1-2.4 4.0=74, 7841/1.8=74...(21) H GLU 142 + HB3 ARG 141 OK 98 98 100 100 2.5-3.3 7852=97, 7851/1.8=58...(7) H ARG 141 + HB3 ARG 140 OK 90 90 100 100 3.8-4.0 3.6/4706=58, 7834/1.8=54...(16) H ARG 141 - HB2 ARG 144 far 0 57 0 - 5.1-12.3 H GLU 142 - HB3 ARG 140 far 0 86 0 - 5.1-6.0 H GLU 142 - HB2 ARG 144 far 0 53 0 - 5.2-9.9 H ILE 136 - HB3 ARG 141 far 0 90 0 - 8.5-9.4 H ILE 136 - HB3 ARG 140 far 0 77 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 4787 from cnoeabs.peaks (4.24, 1.89, 30.40 ppm; 3.28 A): 2 out of 13 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 138 + HB3 ARG 141 OK 53 65 100 81 2.6-3.1 9717=38, 10468/2.8=17...(12) HA ARG 141 - HB2 ARG 144 far 6 57 10 - 2.9-11.3 HA ARG 141 - HB3 ARG 140 far 0 90 0 - 4.4-4.6 HA GLU 142 - HB3 ARG 141 far 0 97 0 - 4.5-5.2 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 5.8-9.7 HA SER 138 - HB3 ARG 140 far 0 53 0 - 6.9-7.3 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.7-8.1 HA ALA 134 - HB3 ARG 141 far 0 63 0 - 7.9-9.1 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 7.9-8.7 HA SER 138 - HB2 ARG 144 far 0 30 0 - 8.2-14.3 HA THR 102 - HB2 ARG 144 far 0 36 0 - 8.7-20.6 HA ALA 134 - HB3 ARG 140 far 0 51 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4788 from cnoeabs.peaks (1.82, 1.89, 30.40 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 5.1-10.8 HB2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.6-6.8 HD3 LYS 86 - HB2 ARG 144 far 0 36 0 - 7.1-16.4 HD3 LYS 86 - HB3 ARG 141 far 0 76 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 4789 from cnoeabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 141 + HB3 ARG 141 OK 100 100 - 100 HB3 ARG 140 + HB3 ARG 140 OK 90 90 - 100 HB2 ARG 144 + HB2 ARG 144 OK 46 46 - 100 Peak 4790 from cnoeabs.peaks (1.61, 1.89, 30.40 ppm; 3.28 A): 3 out of 11 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.9-3.0 2.8=100 HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HB3 ARG 140 far 4 90 5 - 3.9-13.2 HG3 ARG 144 - HB3 ARG 140 far 0 85 0 - 4.4-14.1 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 4.8-12.8 HG2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.1-7.5 HG3 ARG 144 - HB3 ARG 141 far 0 97 0 - 5.5-12.4 HG2 ARG 144 - HB3 ARG 141 far 0 100 0 - 5.7-12.5 HG3 ARG 109 - HB2 ARG 144 far 0 29 0 - 8.6-21.6 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4791 from cnoeabs.peaks (1.68, 1.89, 30.40 ppm; 2.90 A): 2 out of 13 assignments used, quality = 1.00: * HG3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.9-3.0 2.9=96, 1.8/4744=41...(34) HB2 ARG 145 - HB2 ARG 144 far 0 48 0 - 3.8-5.5 HG3 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.8-7.8 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 5.3-13.3 HG2 ARG 140 - HB3 ARG 141 far 0 63 0 - 5.4-6.7 HB2 ARG 145 - HB3 ARG 140 far 0 80 0 - 5.4-16.8 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 5.8-15.8 HG13 ILE 136 - HB3 ARG 140 far 0 49 0 - 8.2-8.7 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 8.5-14.3 HD2 LYS 86 - HB2 ARG 144 far 0 43 0 - 8.8-17.3 HD2 LYS 86 - HB3 ARG 141 far 0 87 0 - 9.4-11.0 HG13 ILE 136 - HB2 ARG 144 far 0 27 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 4792 from cnoeabs.peaks (3.20, 1.89, 30.40 ppm; 3.55 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.1-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.0-4.0 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 2.0-3.6 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 67 67 100 100 1.9-3.5 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 49 50 100 99 2.0-3.9 4.0=72, 4931/1.8=31...(24) HD2 ARG 144 + HB2 ARG 144 OK 41 43 95 99 2.1-4.2 4.0=72, 4931/1.8=31...(24) HD3 ARG 144 - HB3 ARG 140 far 4 82 5 - 3.6-15.6 HD2 ARG 144 - HB3 ARG 140 far 4 73 5 - 3.8-15.9 HD3 ARG 144 - HB3 ARG 141 far 0 95 0 - 4.9-13.5 HD2 ARG 140 - HB2 ARG 144 far 0 39 0 - 5.2-16.1 HD2 ARG 140 - HB3 ARG 141 far 0 81 0 - 5.3-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 48 0 - 5.4-17.2 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 5.5-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 6.2-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 6.2-13.8 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.3-8.3 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (3.21, 1.89, 30.40 ppm; 3.55 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.0-4.0 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.1-3.7 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 2.0-3.6 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 75 75 100 100 1.9-3.5 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 44 45 100 99 2.0-3.9 4.0=72, 4931/1.8=28...(24) HD2 ARG 144 + HB2 ARG 144 OK 36 38 95 99 2.1-4.2 4.0=72, 4931/1.8=28...(24) HD3 ARG 144 - HB3 ARG 140 far 4 75 5 - 3.6-15.6 HD2 ARG 144 - HB3 ARG 140 far 3 65 5 - 3.8-15.9 HD3 ARG 144 - HB3 ARG 141 far 0 89 0 - 4.9-13.5 HD2 ARG 140 - HB2 ARG 144 far 0 45 0 - 5.2-16.1 HD2 ARG 140 - HB3 ARG 141 far 0 89 0 - 5.3-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 52 0 - 5.4-17.2 HD2 ARG 144 - HB3 ARG 141 far 0 78 0 - 5.5-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 6.2-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.2-13.8 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.3-8.3 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4794 from cnoeabs.peaks (8.19, 1.89, 30.40 ppm; 3.67 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 142 + HB3 ARG 141 OK 100 100 100 100 2.5-3.3 7852=100, 7851/1.8=60...(7) H ARG 141 + HB3 ARG 141 OK 98 98 100 100 2.1-2.4 4.0=74, 7841/1.8=71...(21) H ARG 141 + HB3 ARG 140 OK 86 86 100 100 3.8-4.0 3.6/4706=58, 7834/1.8=52...(16) H ARG 141 - HB2 ARG 144 far 0 53 0 - 5.1-12.3 H GLU 142 - HB3 ARG 140 far 0 90 0 - 5.1-6.0 H GLU 142 - HB2 ARG 144 far 0 57 0 - 5.2-9.9 H ILE 136 - HB3 ARG 141 far 0 71 0 - 8.5-9.4 H ILE 136 - HB3 ARG 140 far 0 58 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 4795 from cnoeabs.peaks (8.20, 1.61, 27.30 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 141 + HG2 ARG 141 OK 100 100 100 100 3.3-4.5 7843=95, 2.9/4772=85...(21) H GLU 142 + HG2 ARG 141 OK 83 98 85 100 3.6-5.4 7852/2.8=81, 3.6/4772=75...(13) H ARG 141 - HG2 ARG 144 far 15 99 15 - 4.9-12.3 H GLU 142 - HG2 ARG 144 far 15 97 15 - 4.7-10.7 H GLU 142 - HG3 ARG 144 far 13 88 15 - 4.1-10.6 H ARG 141 - HG3 ARG 144 far 9 92 10 - 4.8-12.8 H ILE 136 - HG2 ARG 141 far 0 90 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 4796 from cnoeabs.peaks (4.24, 1.61, 27.30 ppm; 3.19 A): 1 out of 14 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.1-3.2 4772=97, 4773/1.8=58...(20) HA GLU 142 - HG2 ARG 141 far 14 97 15 - 3.6-6.5 HA ARG 141 - HG3 ARG 144 lone 2 92 30 5 2.7-11.4 3.6/7853=2, 4772=2 HA ARG 141 - HG2 ARG 144 lone 1 99 25 4 3.0-10.8 3.6/7853=1, 4772=1, 4772/1.8=1 HA2 GLY 50 - HG3 ARG 49 far 0 36 0 - 3.8-6.4 HA GLU 142 - HG3 ARG 144 far 0 86 0 - 3.9-9.5 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 4.8-8.1 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 4.8-8.7 HA SER 138 - HG2 ARG 141 far 0 65 0 - 4.9-5.3 HA SER 138 - HG3 ARG 144 far 0 55 0 - 8.1-15.0 HA SER 138 - HG2 ARG 144 far 0 64 0 - 8.2-15.2 HA ALA 134 - HG2 ARG 141 far 0 63 0 - 8.3-10.9 HA ALA 135 - HG2 ARG 141 far 0 73 0 - 9.8-10.9 HA THR 102 - HG2 ARG 144 far 0 74 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 4797 from cnoeabs.peaks (1.82, 1.61, 27.30 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HB2 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.7-11.6 HB2 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.7-11.3 HD3 LYS 86 - HG3 ARG 144 far 0 64 0 - 6.3-15.3 HD3 LYS 86 - HG2 ARG 144 far 0 74 0 - 7.3-15.8 Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (1.89, 1.61, 27.30 ppm; 3.07 A increased from 2.89 A): 3 out of 14 assignments used, quality = 1.00: * HB3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.9-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 89 89 100 100 2.2-3.0 3.0=100 HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 13 53 25 - 3.2-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 99 0 - 3.9-13.2 HB2 LYS 48 - HG3 ARG 49 far 0 45 0 - 3.9-7.9 HB3 ARG 140 - HG3 ARG 144 far 0 91 0 - 4.4-14.1 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 4.8-12.8 HB3 ARG 140 - HG2 ARG 141 far 0 100 0 - 5.1-7.5 HB3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.5-12.4 HB3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.7-12.5 HB2 LYS 86 - HG3 ARG 144 far 0 52 0 - 8.1-17.5 HB2 LYS 86 - HG2 ARG 144 far 0 61 0 - 8.3-17.7 HB ILE 136 - HG2 ARG 141 far 0 73 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 4799 from cnoeabs.peaks (1.61, 1.61, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + HG2 ARG 141 OK 100 100 - 100 HG2 ARG 144 + HG2 ARG 144 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 87 87 - 100 HG3 ARG 49 + HG3 ARG 49 OK 58 58 - 100 Peak 4800 from cnoeabs.peaks (1.68, 1.61, 27.30 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 3.9-7.4 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 4.1-8.0 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.7-13.4 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 4.9-7.4 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.9-13.0 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 5.5-8.8 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 6.0-7.5 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 6.8-15.3 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 6.9-16.2 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 7.1-16.2 HD2 LYS 86 - HG3 ARG 144 far 0 75 0 - 8.1-16.9 HD2 LYS 86 - HG2 ARG 144 far 0 85 0 - 9.0-17.5 Violated in 0 structures by 0.00 A. Peak 4801 from cnoeabs.peaks (3.20, 1.61, 27.30 ppm; 3.57 A): 6 out of 20 assignments used, quality = 1.00: * HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 85 85 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 83 83 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 14 95 15 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 4 87 5 - 3.0-15.0 HD2 ARG 140 - HG2 ARG 141 far 4 81 5 - 3.9-10.5 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 53 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 92 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.5-14.4 HD2 ARG 140 - HG2 ARG 144 far 0 79 0 - 5.7-15.1 HD2 ARG 140 - HG3 ARG 144 far 0 69 0 - 6.1-16.0 HD3 ARG 140 - HG3 ARG 144 far 0 82 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 50 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4802 from cnoeabs.peaks (3.21, 1.61, 27.30 ppm; 3.54 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 77 77 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 66 66 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 9 89 10 - 3.3-14.5 HD2 ARG 140 - HG2 ARG 141 far 4 89 5 - 3.9-10.5 HD2 ARG 144 - HG2 ARG 141 far 4 78 5 - 3.0-15.0 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 57 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 96 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.5-14.4 HD2 ARG 140 - HG2 ARG 144 far 0 87 0 - 5.7-15.1 HD2 ARG 140 - HG3 ARG 144 far 0 77 0 - 6.1-16.0 HD3 ARG 140 - HG3 ARG 144 far 0 87 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 54 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (8.19, 1.61, 27.30 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: H ARG 141 + HG2 ARG 141 OK 98 98 100 100 3.3-4.5 7843=92, 2.9/4772=85...(21) * H GLU 142 + HG2 ARG 141 OK 85 100 85 100 3.6-5.4 7852/2.8=83, 3.6/4772=75...(13) H GLU 142 - HG2 ARG 144 far 15 99 15 - 4.7-10.7 H ARG 141 - HG2 ARG 144 far 15 97 15 - 4.9-12.3 H GLU 142 - HG3 ARG 144 far 14 92 15 - 4.1-10.6 H ARG 141 - HG3 ARG 144 far 9 88 10 - 4.8-12.8 H ILE 136 - HG2 ARG 141 far 0 71 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 4804 from cnoeabs.peaks (8.20, 1.68, 27.30 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.6-4.7 7841/2.8=79, 2.9/4773=78...(22) H GLU 142 + HG3 ARG 141 OK 98 98 100 100 2.5-4.8 7852/2.8=79, 7854=73...(11) H ILE 136 - HG3 ARG 141 far 0 90 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (4.24, 1.68, 27.30 ppm; 3.59 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.3-3.7 4773=100, 4772/1.8=82...(19) HA SER 138 + HG3 ARG 141 OK 30 65 55 82 3.2-4.6 9717/2.8=30, 10468=26...(13) HA GLU 142 - HG3 ARG 141 far 14 97 15 - 3.0-6.6 HB THR 99 - HG2 ARG 89 far 0 36 0 - 4.9-7.5 HA ALA 134 - HG3 ARG 141 far 0 63 0 - 6.8-10.2 HA LYS 93 - HG2 ARG 89 far 0 51 0 - 6.8-9.9 HB THR 92 - HG2 ARG 89 far 0 68 0 - 7.2-8.5 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 8.2-10.1 HA LYS 85 - HG2 ARG 89 far 0 60 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 4806 from cnoeabs.peaks (1.82, 1.68, 27.30 ppm; 3.16 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 LYS 93 - HG2 ARG 89 far 0 52 0 - 5.8-9.3 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 7.3-11.7 HB3 LYS 24 - HG LEU 26 far 0 39 0 - 7.5-9.1 HD3 LYS 86 - HG3 ARG 141 far 0 76 0 - 8.8-11.6 HB3 MET 68 - HG LEU 26 far 0 68 0 - 9.0-9.7 HB3 LEU 72 - HG2 ARG 89 far 0 58 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4807 from cnoeabs.peaks (1.89, 1.68, 27.30 ppm; 2.93 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 62 62 100 100 2.4-3.0 2.8=100 HB2 LYS 86 - HG2 ARG 89 far 0 36 0 - 4.3-8.6 HB3 LYS 93 - HG2 ARG 89 far 0 69 0 - 4.5-8.1 HB3 ARG 140 - HG3 ARG 141 far 0 100 0 - 4.8-7.8 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 5.3-13.3 HB ILE 136 - HG3 ARG 141 far 0 73 0 - 7.9-10.9 HB2 LYS 24 - HG LEU 26 far 0 61 0 - 8.1-9.0 HB3 LYS 85 - HG2 ARG 89 far 0 40 0 - 8.3-11.0 HB ILE 101 - HG2 ARG 89 far 0 61 0 - 8.6-10.9 HB2 LYS 36 - HG LEU 26 far 0 57 0 - 9.1-11.2 HB3 GLN 111 - HG LEU 26 far 0 63 0 - 9.2-10.3 QE MET 68 - HG2 ARG 89 far 0 52 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4808 from cnoeabs.peaks (1.61, 1.68, 27.30 ppm; 2.50 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 26 + HG LEU 26 OK 27 34 100 80 2.8-3.0 3.0=60, 3.9/6083=19...(6) HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 4.7-13.4 HB2 LEU 87 - HG2 ARG 89 far 0 65 0 - 4.8-8.1 HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 4.9-13.0 HB3 LEU 64 - HG LEU 26 far 0 63 0 - 6.9-8.0 HD2 LYS 24 - HG LEU 26 far 0 46 0 - 7.6-10.5 HG LEU 108 - HG2 ARG 89 far 0 69 0 - 8.8-10.3 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (1.68, 1.68, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 141 + HG3 ARG 141 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 66 66 - 100 HG2 ARG 89 + HG2 ARG 89 OK 55 55 - 100 Peak 4810 from cnoeabs.peaks (3.20, 1.68, 27.30 ppm; 3.30 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 0 81 0 - 4.1-10.0 HD2 ARG 144 - HG3 ARG 141 far 0 87 0 - 4.2-15.4 HD3 ARG 144 - HG3 ARG 141 far 0 95 0 - 4.3-14.8 HD3 ARG 140 - HG3 ARG 141 far 0 93 0 - 4.6-9.5 HD3 ARG 55 - HG LEU 26 far 0 57 0 - 8.7-12.4 HA VAL 73 - HG2 ARG 89 far 0 62 0 - 9.5-11.3 HD2 ARG 55 - HG LEU 26 far 0 48 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4811 from cnoeabs.peaks (3.21, 1.68, 27.30 ppm; 3.33 A): 3 out of 10 assignments used, quality = 1.00: * HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 36 36 100 100 2.3-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 0 89 0 - 4.1-10.0 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 4.2-15.4 HD3 ARG 144 - HG3 ARG 141 far 0 89 0 - 4.3-14.8 HD3 ARG 140 - HG3 ARG 141 far 0 97 0 - 4.6-9.5 HD3 ARG 55 - HG LEU 26 far 0 51 0 - 8.7-12.4 HA VAL 73 - HG2 ARG 89 far 0 57 0 - 9.5-11.3 HD2 ARG 55 - HG LEU 26 far 0 41 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (8.19, 1.68, 27.30 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 142 + HG3 ARG 141 OK 100 100 100 100 2.5-4.8 7852/2.8=81, 7854=76...(11) H ARG 141 + HG3 ARG 141 OK 98 98 100 100 2.6-4.7 2.9/4773=78, 7841/2.8=77...(22) H ILE 136 - HG3 ARG 141 far 0 71 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 4814 from cnoeabs.peaks (4.24, 3.20, 43.40 ppm; 5.41 A): 6 out of 25 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 4.2-4.9 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 3.5-4.6 5.2=100 HA SER 138 + HD2 ARG 141 OK 63 65 100 97 2.8-4.3 9717/3.5=47...(11) HA SER 138 + HD3 ARG 141 OK 62 64 100 98 2.0-5.5 9717/3.5=47...(11) HA GLU 142 + HD3 ARG 141 OK 26 95 30 91 2.5-7.7 ~7854=47, ~7853=35...(7) HA GLU 142 + HD2 ARG 141 OK 22 97 25 91 4.1-8.0 ~7854=47, ~7853=35...(7) HA ARG 141 - HD3 ARG 140 poor 20 80 25 98 4.8-7.9 ~7837=47, ~7834=46...(15) HA GLU 142 - HD3 ARG 144 poor 15 77 20 - 5.5-10.2 HA GLU 142 - HD2 ARG 144 poor 12 60 20 - 4.1-9.8 HA ARG 141 - HD3 ARG 144 lone 3 84 45 7 2.0-12.7 4772/3.0=2, 4796/3.0=1 HA ARG 141 - HD2 ARG 144 lone 2 65 45 7 3.5-13.3 4772/3.0=2, 4796/3.0=1 HA ALA 134 - HD2 ARG 141 far 0 63 0 - 6.3-9.0 HA ALA 134 - HD3 ARG 141 far 0 61 0 - 6.9-10.2 HA SER 138 - HD3 ARG 140 far 0 45 0 - 7.0-8.9 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 7.3-11.1 HA SER 138 - HD3 ARG 144 far 0 48 0 - 7.4-16.3 HA ALA 134 - HD3 ARG 140 far 0 43 0 - 7.5-10.4 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.7-9.5 HA SER 138 - HD2 ARG 144 far 0 36 0 - 8.0-16.6 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 9.1-11.2 HA THR 102 - HD3 ARG 144 far 0 57 0 - 9.1-21.4 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 9.2-10.8 HA LYS 85 - HD3 ARG 144 far 0 73 0 - 9.4-21.3 HA THR 102 - HD2 ARG 144 far 0 42 0 - 9.6-20.6 HB THR 102 - HD3 ARG 144 far 0 83 0 - 9.8-22.3 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (1.82, 3.20, 43.40 ppm; 4.57 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.1-3.9 3.5=100 HB2 ARG 141 - HD2 ARG 144 far 10 65 15 - 4.3-13.1 HB2 ARG 141 - HD3 ARG 144 far 8 84 10 - 4.0-12.6 HD3 LYS 86 - HD3 ARG 144 far 3 57 5 - 5.0-16.5 HB2 ARG 141 - HD3 ARG 140 far 0 80 0 - 5.4-9.7 HD3 LYS 86 - HD2 ARG 144 far 0 42 0 - 5.8-16.7 HD3 LYS 86 - HD3 ARG 141 far 0 74 0 - 9.1-13.7 HD3 LYS 86 - HD2 ARG 141 far 0 76 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4816 from cnoeabs.peaks (1.89, 3.20, 43.40 ppm; 4.03 A): 5 out of 23 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.0-4.0 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 2.0-3.6 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.0-3.9 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.1-4.2 4.0=100 HB3 ARG 140 - HD3 ARG 144 far 4 83 5 - 3.6-15.6 HB3 ARG 140 - HD2 ARG 144 far 3 65 5 - 3.8-15.9 HB ILE 136 - HD3 ARG 140 far 0 52 0 - 4.8-6.8 HB3 ARG 141 - HD3 ARG 144 far 0 84 0 - 4.9-13.5 HB2 ARG 144 - HD3 ARG 140 far 0 67 0 - 5.4-17.2 HB3 ARG 141 - HD2 ARG 144 far 0 65 0 - 5.5-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 100 0 - 5.9-8.2 HB2 LYS 86 - HD3 ARG 144 far 0 46 0 - 5.9-18.5 HB3 ARG 141 - HD3 ARG 140 far 0 80 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 99 0 - 6.3-8.3 HB2 LYS 86 - HD2 ARG 144 far 0 34 0 - 6.4-18.6 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 7.2-14.6 HB ILE 136 - HD2 ARG 141 far 0 73 0 - 7.8-10.8 HB ILE 136 - HD3 ARG 141 far 0 71 0 - 8.2-11.8 HB3 ARG 89 - HD2 ARG 144 far 0 58 0 - 8.3-24.9 HB3 ARG 89 - HD3 ARG 144 far 0 76 0 - 9.0-25.0 HB ILE 136 - HD2 ARG 144 far 0 41 0 - 10.0-21.9 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (1.61, 3.20, 43.40 ppm; 3.74 A): 6 out of 19 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 78 78 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 65 65 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 61 61 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 13 84 15 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 3 65 5 - 3.0-15.0 HG2 ARG 141 - HD3 ARG 140 far 0 80 0 - 5.0-9.9 HG2 ARG 144 - HD3 ARG 140 far 0 79 0 - 5.4-16.4 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 99 0 - 5.5-14.4 HG3 ARG 144 - HD3 ARG 140 far 0 75 0 - 6.4-17.4 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 6.9-15.1 HG3 ARG 109 - HD3 ARG 140 far 0 43 0 - 7.2-10.6 HG3 ARG 109 - HD2 ARG 144 far 0 34 0 - 7.9-24.0 HG3 ARG 109 - HD3 ARG 144 far 0 46 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 63 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4818 from cnoeabs.peaks (1.68, 3.20, 43.40 ppm; 3.93 A): 3 out of 23 assignments used, quality = 1.00: * HG3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.5-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HB2 ARG 145 - HD3 ARG 144 far 7 73 10 - 3.6-8.2 HB2 ARG 145 - HD2 ARG 144 far 6 56 10 - 4.1-8.2 HG3 ARG 141 - HD3 ARG 144 far 4 84 5 - 4.3-14.8 HG3 ARG 141 - HD2 ARG 144 far 3 65 5 - 4.2-15.4 HG3 ARG 141 - HD3 ARG 140 far 0 80 0 - 4.6-9.5 HB2 ARG 145 - HD3 ARG 140 far 0 70 0 - 5.2-19.8 HG13 ILE 136 - HD3 ARG 140 far 0 41 0 - 5.7-8.2 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 5.9-8.7 HG2 ARG 140 - HD3 ARG 141 far 0 61 0 - 6.2-9.1 HB ILE 58 - HD3 ARG 55 far 0 53 0 - 6.3-11.6 HG2 ARG 140 - HD3 ARG 144 far 0 46 0 - 6.5-17.5 HG2 ARG 140 - HD2 ARG 144 far 0 34 0 - 6.6-17.8 HD2 LYS 86 - HD3 ARG 144 far 0 67 0 - 6.7-18.3 HD2 LYS 86 - HD2 ARG 144 far 0 50 0 - 7.4-18.4 HB2 ARG 145 - HD3 ARG 141 far 0 92 0 - 8.6-17.6 HG LEU 26 - HD3 ARG 55 far 0 67 0 - 8.7-12.4 HB2 ARG 145 - HD2 ARG 141 far 0 93 0 - 9.7-17.4 HG13 ILE 136 - HD2 ARG 144 far 0 32 0 - 9.7-23.0 HD2 LYS 86 - HD3 ARG 141 far 0 85 0 - 9.7-14.1 HD2 LYS 86 - HD2 ARG 141 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (3.20, 3.20, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD3 ARG 144 + HD3 ARG 144 OK 75 75 - 100 HD3 ARG 140 + HD3 ARG 140 OK 70 70 - 100 HD3 ARG 55 + HD3 ARG 55 OK 57 57 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 Peak 4820 from cnoeabs.peaks (3.21, 3.20, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD3 ARG 55 + HD3 ARG 55 OK 51 51 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Reference assignment not found: HD3 ARG 141 - HD2 ARG 141 Peak 4823 from cnoeabs.peaks (4.24, 3.21, 43.40 ppm; 5.60 A): 7 out of 26 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 3.5-4.6 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 4.2-4.9 5.2=100 HA SER 138 + HD3 ARG 141 OK 64 65 100 98 2.0-5.5 9717/3.5=48...(11) HA SER 138 + HD2 ARG 141 OK 62 64 100 97 2.8-4.3 9717/3.5=48...(11) HA GLU 142 + HD3 ARG 141 OK 36 97 40 93 2.5-7.7 ~7854=50, ~7853=38...(7) HA ARG 141 + HD3 ARG 140 OK 23 91 25 99 4.8-7.9 ~7837=50, ~7834=49...(15) HA GLU 142 + HD2 ARG 141 OK 22 95 25 93 4.1-8.0 ~7854=50, ~7853=38...(7) HA ARG 141 - HD2 ARG 140 poor 17 69 25 - 4.5-8.0 HA GLU 142 - HD3 ARG 144 poor 13 63 20 - 5.5-10.2 HA ARG 141 - HD3 ARG 144 lone 2 70 45 7 2.0-12.7 4772/3.0=2, 4796/3.0=1 HA ALA 134 - HD2 ARG 141 far 0 61 0 - 6.3-9.0 HA SER 138 - HD2 ARG 140 far 0 38 0 - 6.3-8.8 HA ALA 134 - HD3 ARG 141 far 0 63 0 - 6.9-10.2 HA SER 138 - HD3 ARG 140 far 0 54 0 - 7.0-8.9 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 7.3-11.1 HA ALA 134 - HD2 ARG 140 far 0 36 0 - 7.3-10.3 HA SER 138 - HD3 ARG 144 far 0 38 0 - 7.4-16.3 HA ALA 134 - HD3 ARG 140 far 0 52 0 - 7.5-10.4 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.7-9.5 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 8.6-11.2 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 9.1-11.2 HA THR 102 - HD3 ARG 144 far 0 45 0 - 9.1-21.4 HA ALA 135 - HD2 ARG 140 far 0 43 0 - 9.2-10.8 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 9.2-10.8 HA LYS 85 - HD3 ARG 144 far 0 60 0 - 9.4-21.3 HB THR 102 - HD3 ARG 144 far 0 68 0 - 9.8-22.3 Violated in 0 structures by 0.00 A. Peak 4824 from cnoeabs.peaks (1.82, 3.21, 43.40 ppm; 4.51 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.1-3.9 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-4.1 3.5=100 HB2 ARG 141 - HD3 ARG 144 far 7 70 10 - 4.0-12.6 HB2 ARG 141 - HD2 ARG 140 far 7 69 10 - 4.3-9.8 HD3 LYS 86 - HD3 ARG 144 far 2 45 5 - 5.0-16.5 HB2 ARG 141 - HD3 ARG 140 far 0 91 0 - 5.4-9.7 HD3 LYS 86 - HD3 ARG 141 far 0 76 0 - 9.1-13.7 HD3 LYS 86 - HD2 ARG 141 far 0 74 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (1.89, 3.21, 43.40 ppm; 4.07 A): 5 out of 21 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.0-4.0 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.1-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 2.0-3.6 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 68 68 100 100 1.9-3.5 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.0-3.9 4.0=100 HB3 ARG 140 - HD3 ARG 144 far 3 69 5 - 3.6-15.6 HB ILE 136 - HD3 ARG 140 far 0 61 0 - 4.8-6.8 HB3 ARG 141 - HD3 ARG 144 far 0 70 0 - 4.9-13.5 HB ILE 136 - HD2 ARG 140 far 0 43 0 - 5.0-7.0 HB2 ARG 144 - HD2 ARG 140 far 0 57 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 69 0 - 5.3-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 78 0 - 5.4-17.2 HB3 ARG 140 - HD2 ARG 141 far 0 99 0 - 5.9-8.2 HB2 LYS 86 - HD3 ARG 144 far 0 36 0 - 5.9-18.5 HB3 ARG 141 - HD3 ARG 140 far 0 91 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 100 0 - 6.3-8.3 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 7.2-14.6 HB ILE 136 - HD2 ARG 141 far 0 71 0 - 7.8-10.8 HB ILE 136 - HD3 ARG 141 far 0 73 0 - 8.2-11.8 HB3 ARG 89 - HD3 ARG 144 far 0 62 0 - 9.0-25.0 Violated in 0 structures by 0.00 A. Peak 4826 from cnoeabs.peaks (1.61, 3.21, 43.40 ppm; 3.67 A): 4 out of 19 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.6-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 70 15 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 140 far 3 69 5 - 3.9-10.5 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 5.0-9.9 HG2 ARG 144 - HD3 ARG 140 far 0 91 0 - 5.4-16.4 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 100 0 - 5.5-14.4 HG2 ARG 144 - HD2 ARG 140 far 0 68 0 - 5.7-15.1 HG3 ARG 144 - HD2 ARG 140 far 0 64 0 - 6.1-16.0 HG3 ARG 144 - HD3 ARG 140 far 0 86 0 - 6.4-17.4 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 6.9-15.1 HG3 ARG 109 - HD3 ARG 140 far 0 52 0 - 7.2-10.6 HG3 ARG 109 - HD2 ARG 140 far 0 36 0 - 7.2-10.9 HG3 ARG 109 - HD3 ARG 144 far 0 36 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4827 from cnoeabs.peaks (1.68, 3.21, 43.40 ppm; 4.00 A): 4 out of 22 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 36 36 100 100 2.3-3.0 2.9=100 HG3 ARG 141 - HD2 ARG 140 far 7 69 10 - 4.1-10.0 HB2 ARG 145 - HD3 ARG 144 far 6 60 10 - 3.6-8.2 HG3 ARG 141 - HD3 ARG 140 far 5 91 5 - 4.6-9.5 HG3 ARG 141 - HD3 ARG 144 far 3 70 5 - 4.3-14.8 HB2 ARG 145 - HD2 ARG 140 far 3 59 5 - 4.4-19.2 HB2 ARG 145 - HD3 ARG 140 far 0 81 0 - 5.2-19.8 HG13 ILE 136 - HD2 ARG 140 far 0 34 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 50 0 - 5.7-8.2 HG2 ARG 140 - HD2 ARG 141 far 0 61 0 - 5.9-8.7 HG2 ARG 140 - HD3 ARG 141 far 0 63 0 - 6.2-9.1 HB ILE 58 - HD3 ARG 55 far 0 41 0 - 6.3-11.6 HG2 ARG 140 - HD3 ARG 144 far 0 36 0 - 6.5-17.5 HD2 LYS 86 - HD3 ARG 144 far 0 54 0 - 6.7-18.3 HB2 ARG 145 - HD3 ARG 141 far 0 93 0 - 8.6-17.6 HG LEU 26 - HD3 ARG 55 far 0 52 0 - 8.7-12.4 HB2 ARG 145 - HD2 ARG 141 far 0 92 0 - 9.7-17.4 HD2 LYS 86 - HD3 ARG 141 far 0 87 0 - 9.7-14.1 HD2 LYS 86 - HD2 ARG 141 far 0 85 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (3.20, 3.21, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 81 81 - 100 HD3 ARG 144 + HD3 ARG 144 OK 61 61 - 100 HD2 ARG 140 + HD2 ARG 140 OK 49 49 - 100 HD3 ARG 55 + HD3 ARG 55 OK 45 45 - 100 Reference assignment not found: HD2 ARG 141 - HD3 ARG 141 Peak 4829 from cnoeabs.peaks (3.21, 3.21, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 86 86 - 100 HD3 ARG 144 + HD3 ARG 144 OK 55 55 - 100 HD2 ARG 140 + HD2 ARG 140 OK 55 55 - 100 HD3 ARG 55 + HD3 ARG 55 OK 40 40 - 100 Peak 4831 from cnoeabs.peaks (8.19, 4.25, 56.56 ppm; 3.31 A): 3 out of 4 assignments used, quality = 1.00: * H GLU 142 + HA GLU 142 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 142 + HA ARG 141 OK 83 86 100 97 3.4-3.6 3.6=80, 7852/3.0=48...(8) H ARG 141 + HA ARG 141 OK 82 82 100 100 2.8-2.9 2.9=100 H ARG 141 - HA GLU 142 far 0 98 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 4832 from cnoeabs.peaks (4.25, 4.25, 56.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 142 + HA GLU 142 OK 100 100 - 100 HA ARG 141 + HA ARG 141 OK 80 80 - 100 Peak 4833 from cnoeabs.peaks (1.98, 4.25, 56.56 ppm; 3.11 A increased from 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (2.10, 4.25, 56.56 ppm; 2.99 A increased from 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 GLU 142 - HA ARG 141 far 0 86 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 4835 from cnoeabs.peaks (2.32, 4.25, 56.56 ppm; 3.40 A increased from 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.1-3.5 4853=100, 1.8/4836=81...(21) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.4-7.0 Violated in 1 structures by 0.00 A. Peak 4836 from cnoeabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 142 + HA GLU 142 OK 99 100 100 99 2.0-3.3 4860=64, 1.8/4853=59...(14) HG3 GLU 142 - HA ARG 141 far 0 86 0 - 5.1-6.6 Violated in 3 structures by 0.02 A. Peak 4837 from cnoeabs.peaks (8.27, 4.25, 56.56 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 143 + HA GLU 142 OK 100 100 100 100 2.1-3.2 3.6=98, 7867/4846=44...(10) H GLY 143 - HA ARG 141 poor 8 86 30 33 3.2-6.5 4.6/7850=17, 7865=7...(6) Violated in 0 structures by 0.00 A. Peak 4838 from cnoeabs.peaks (8.19, 1.98, 29.77 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.1-2.8 7858=100, 7859/1.8=59...(13) H ARG 141 - HB2 GLU 142 far 0 98 0 - 4.3-5.0 Violated in 0 structures by 0.00 A. Peak 4839 from cnoeabs.peaks (4.25, 1.98, 29.77 ppm; 3.12 A increased from 2.94 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.9-3.0 3.0=100 HA ARG 140 - HB2 GLU 142 far 0 63 0 - 4.7-5.7 HA SER 138 - HB2 GLU 142 far 0 90 0 - 5.0-7.1 HA ARG 141 - HB2 GLU 142 far 0 97 0 - 5.5-5.9 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 4840 from cnoeabs.peaks (1.98, 1.98, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HB2 GLU 142 OK 100 100 - 100 Peak 4841 from cnoeabs.peaks (2.10, 1.98, 29.77 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4842 from cnoeabs.peaks (2.32, 1.98, 29.77 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4843 from cnoeabs.peaks (2.27, 1.98, 29.77 ppm; 3.09 A increased from 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4844 from cnoeabs.peaks (8.27, 1.98, 29.77 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HB2 GLU 142 OK 100 100 100 100 3.8-4.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 4845 from cnoeabs.peaks (8.19, 2.10, 29.77 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 142 + HB3 GLU 142 OK 100 100 100 100 3.3-3.6 7859=93, 7858/1.8=88...(12) H GLU 131 + HB2 GLU 131 OK 82 82 100 100 2.2-3.6 7650=80, 4447/1.8=58...(26) H ARG 141 - HB3 GLU 142 far 0 98 0 - 5.7-6.1 H ILE 136 - HB2 GLU 131 far 0 54 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 4846 from cnoeabs.peaks (4.25, 2.10, 29.77 ppm; 2.85 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.4-2.8 4834=93, 4836/3.0=42...(23) HA ARG 140 - HB3 GLU 142 far 0 63 0 - 5.9-6.6 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 6.4-6.6 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 6.4-8.5 HA SER 138 - HB3 GLU 142 far 0 90 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 4847 from cnoeabs.peaks (1.98, 2.10, 29.77 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 113 - HB2 GLU 131 far 0 82 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4848 from cnoeabs.peaks (2.10, 2.10, 29.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HB3 GLU 142 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 80 80 - 100 Peak 4849 from cnoeabs.peaks (2.32, 2.10, 29.77 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4850 from cnoeabs.peaks (2.27, 2.10, 29.77 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.5-3.0 3.0=87, 1.8/4855=64...(17) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.2-3.0 2.9=94, 4459/1.8=34...(19) HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 7.4-8.6 HG3 GLU 81 - HB2 GLU 131 far 0 76 0 - 8.2-10.8 HG2 MET 113 - HB2 GLU 131 far 0 58 0 - 9.3-13.3 HB3 MET 113 - HB2 GLU 131 far 0 85 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4851 from cnoeabs.peaks (8.27, 2.10, 29.77 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HB3 GLU 142 OK 100 100 100 100 2.8-4.2 4.7=100 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (8.19, 2.32, 36.46 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 142 + HG2 GLU 142 OK 100 100 100 100 1.9-3.7 7860=100, 7861/1.8=81...(10) H ARG 124 + HG3 GLU 120 OK 38 55 100 70 3.9-4.6 9488/3.8=39, 3.0/9775=18...(8) H ARG 141 - HG2 GLU 142 far 5 98 5 - 3.6-6.2 H THR 74 - HG3 GLU 120 far 0 37 0 - 6.3-8.0 H ILE 136 - HG2 GLU 142 far 0 71 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 4853 from cnoeabs.peaks (4.25, 2.32, 36.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.1-3.5 4835=98, 4836/1.8=80...(21) HA SER 138 - HG2 GLU 142 far 0 90 0 - 4.7-6.6 HA ARG 140 - HG2 GLU 142 far 0 63 0 - 4.7-7.8 HA ARG 141 - HG2 GLU 142 far 0 97 0 - 5.4-7.0 HA ALA 135 - HG2 GLU 142 far 0 95 0 - 8.6-10.8 HA LYS 85 - HG2 GLU 142 far 0 71 0 - 9.6-11.2 Violated in 1 structures by 0.00 A. Peak 4854 from cnoeabs.peaks (1.98, 2.32, 36.46 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 44 72 100 61 2.0-3.5 9495/9494=18, 2234=11...(13) HG3 GLU 122 - HG3 GLU 120 far 0 57 0 - 8.2-9.8 QE MET 113 - HG3 GLU 120 far 0 74 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4855 from cnoeabs.peaks (2.10, 2.32, 36.46 ppm; 2.93 A increased from 2.76 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.3-3.0 3.0=93, 4846/4853=41...(19) HB VAL 73 - HG3 GLU 120 far 0 53 0 - 6.2-8.0 HG2 PRO 118 - HG3 GLU 120 far 0 72 0 - 8.4-10.5 HG2 GLU 122 - HG3 GLU 120 far 0 59 0 - 9.0-10.2 HB2 PRO 129 - HG3 GLU 120 far 0 57 0 - 9.6-11.6 HB2 GLU 75 - HG3 GLU 120 far 0 49 0 - 10.0-11.8 Violated in 1 structures by 0.00 A. Peak 4856 from cnoeabs.peaks (2.32, 2.32, 36.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HG2 GLU 142 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 74 74 - 100 Peak 4857 from cnoeabs.peaks (2.27, 2.32, 36.46 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 120 + HG3 GLU 120 OK 47 47 100 100 1.8-1.8 1.8=100 HG2 MET 113 - HG3 GLU 120 far 0 51 0 - 8.7-12.0 HG3 PRO 129 - HG3 GLU 120 far 0 71 0 - 9.8-11.9 HB3 MET 113 - HG3 GLU 120 far 0 77 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4858 from cnoeabs.peaks (8.27, 2.32, 36.46 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 143 + HG2 GLU 142 OK 100 100 100 100 3.8-5.6 4.9=100 H VAL 71 - HG3 GLU 120 far 0 41 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 4859 from cnoeabs.peaks (8.19, 2.27, 36.46 ppm; 3.90 A increased from 3.67 A): 2 out of 8 assignments used, quality = 1.00: * H GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.9-3.9 7861=100, 7860/1.8=79...(10) H GLU 131 + HG2 GLU 131 OK 67 84 80 100 2.2-4.6 7652=98, 4461/1.8=83...(20) H ARG 141 - HG3 GLU 142 far 10 98 10 - 3.7-6.5 H THR 74 - HG3 GLU 75 far 2 36 5 - 4.5-5.2 H ILE 136 - HG2 GLU 131 far 0 55 0 - 6.8-9.2 H THR 74 - HG2 GLU 90 far 0 37 0 - 8.2-11.6 H THR 74 - HG3 GLU 90 far 0 20 0 - 8.7-10.4 H ILE 136 - HG3 GLU 142 far 0 71 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 4860 from cnoeabs.peaks (4.25, 2.27, 36.46 ppm; 3.52 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.0-3.3 4836=100, 4853/1.8=77...(14) HA SER 138 - HG3 GLU 142 far 0 90 0 - 4.6-7.3 HA ARG 140 - HG3 GLU 142 far 0 63 0 - 5.1-8.1 HA ARG 141 - HG3 GLU 142 far 0 97 0 - 5.1-6.6 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.2-9.0 HB THR 99 - HG2 GLU 90 far 0 61 0 - 6.8-8.9 HB THR 92 - HG2 GLU 90 far 0 75 0 - 8.1-8.6 HA LYS 85 - HG3 GLU 90 far 0 26 0 - 8.3-9.3 HB THR 99 - HG3 GLU 90 far 0 35 0 - 8.4-9.9 HA ALA 135 - HG3 GLU 142 far 0 95 0 - 8.6-11.8 HA LYS 85 - HG2 GLU 90 far 0 46 0 - 9.4-9.9 HB THR 92 - HG3 GLU 90 far 0 45 0 - 9.5-9.9 HA LYS 85 - HG3 GLU 142 far 0 71 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 4861 from cnoeabs.peaks (1.98, 2.27, 36.46 ppm; 2.90 A): 4 out of 9 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=91, 3.0/4836=44...(16) HB3 GLU 75 + HG3 GLU 75 OK 72 72 100 100 2.8-3.0 3.0=93, 2227/1.8=65...(24) HB3 GLU 90 + HG2 GLU 90 OK 53 54 100 98 2.8-3.0 3.0=92, 3.0/2911=19...(14) HB3 GLU 90 + HG3 GLU 90 OK 30 31 100 98 2.6-2.9 3.0=92, 3.0/2911=16...(15) HB3 GLU 90 - HG3 GLU 75 far 0 54 0 - 5.4-7.0 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 7.9-9.6 QE MET 113 - HG2 GLU 131 far 0 84 0 - 8.4-10.7 HB3 GLU 75 - HG2 GLU 90 far 0 73 0 - 8.5-10.8 QE MET 59 - HG2 GLU 90 far 0 75 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4862 from cnoeabs.peaks (2.10, 2.27, 36.46 ppm; 2.68 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLU 142 + HG3 GLU 142 OK 99 100 100 99 2.5-3.0 3.0=71, 4855/1.8=57...(17) HB2 GLU 131 + HG2 GLU 131 OK 80 82 100 98 2.2-3.0 2.9=77, 3.0/4435=28...(20) HB2 GLU 75 + HG3 GLU 75 OK 48 48 100 99 2.2-2.3 3.0=73, 1.8/2222=48...(20) HB VAL 73 - HG3 GLU 75 far 0 52 0 - 6.2-6.8 HB2 PRO 129 - HG2 GLU 131 far 0 66 0 - 6.9-9.9 HB2 GLU 75 - HG3 GLU 90 far 0 27 0 - 7.9-9.8 HB VAL 73 - HG2 GLU 90 far 0 52 0 - 8.0-11.5 HB2 GLU 75 - HG2 GLU 90 far 0 48 0 - 8.0-11.0 HB VAL 73 - HG3 GLU 90 far 0 30 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 4863 from cnoeabs.peaks (2.32, 2.27, 36.46 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG3 GLU 75 far 0 50 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 4864 from cnoeabs.peaks (2.27, 2.27, 36.46 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 142 + HG3 GLU 142 OK 100 100 - 100 HG2 GLU 131 + HG2 GLU 131 OK 87 87 - 100 HG2 GLU 90 + HG2 GLU 90 OK 76 76 - 100 HG3 GLU 75 + HG3 GLU 75 OK 64 64 - 100 HG3 GLU 90 + HG3 GLU 90 OK 35 35 - 100 Peak 4865 from cnoeabs.peaks (8.27, 2.27, 36.46 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 143 + HG3 GLU 142 OK 100 100 100 100 3.1-5.6 4.9=100 H VAL 71 + HG3 GLU 75 OK 40 40 100 99 6.5-6.8 4.0/8512=95, 3.9/9971=53...(5) H ALA 105 - HG2 GLU 90 far 0 66 0 - 9.5-10.1 H VAL 71 - HG2 GLU 90 far 0 41 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 4866 from cnoeabs.peaks (8.27, 3.93, 45.14 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HA2 GLY 143 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4867 from cnoeabs.peaks (3.93, 3.93, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA2 GLY 143 OK 100 100 - 100 Peak 4868 from cnoeabs.peaks (3.97, 3.93, 45.14 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA2 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4869 from cnoeabs.peaks (8.03, 3.93, 45.14 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 144 + HA2 GLY 143 OK 100 100 100 100 2.3-3.5 3.5=100 H ARG 145 - HA2 GLY 143 far 0 76 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 4870 from cnoeabs.peaks (8.27, 3.97, 45.14 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HA3 GLY 143 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4871 from cnoeabs.peaks (3.93, 3.97, 45.14 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 103 - HA3 GLY 143 far 0 60 0 - 9.5-16.7 HA PHE 106 - HA3 GLY 143 far 0 71 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 4872 from cnoeabs.peaks (3.97, 3.97, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA3 GLY 143 OK 100 100 - 100 Peak 4873 from cnoeabs.peaks (8.03, 3.97, 45.14 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 144 + HA3 GLY 143 OK 100 100 100 100 2.2-3.6 3.5=100 H ARG 145 - HA3 GLY 143 far 0 76 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 4874 from cnoeabs.peaks (8.03, 4.36, 55.57 ppm; 2.72 A): 2 out of 2 assignments used, quality = 0.98: * H ARG 144 + HA ARG 144 OK 95 100 100 95 2.9-2.9 3.0=78, 7878/3.0=29...(10) H ARG 145 + HA ARG 144 OK 65 76 100 85 2.4-2.6 7887=65, 7888/3.0=24...(8) Violated in 0 structures by 0.00 A. Peak 4875 from cnoeabs.peaks (4.36, 4.36, 55.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HA ARG 144 OK 100 100 - 100 Peak 4876 from cnoeabs.peaks (1.87, 4.36, 55.57 ppm; 3.01 A increased from 2.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.0-12.7 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 7.8-11.2 Violated in 1 structures by 0.00 A. Peak 4877 from cnoeabs.peaks (1.73, 4.36, 55.57 ppm; 3.14 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 140 - HA ARG 144 far 0 97 0 - 5.4-13.5 Violated in 0 structures by 0.00 A. Peak 4878 from cnoeabs.peaks (1.60, 4.36, 55.57 ppm; 3.14 A increased from 2.96 A): 2 out of 3 assignments used, quality = 0.98: * HG2 ARG 144 + HA ARG 144 OK 92 100 95 97 2.2-4.1 4902=54, 1.8/4911=34...(33) HG3 ARG 144 + HA ARG 144 OK 77 93 85 97 2.5-3.9 3.9=51, 1.8/4902=38...(33) HG2 ARG 141 - HA ARG 144 far 0 100 0 - 5.9-12.6 Violated in 1 structures by 0.00 A. Peak 4879 from cnoeabs.peaks (1.62, 4.36, 55.57 ppm; 3.18 A): 2 out of 3 assignments used, quality = 0.99: * HG3 ARG 144 + HA ARG 144 OK 93 100 95 98 2.5-3.9 3.9=53, 1.8/4902=39...(33) HG2 ARG 144 + HA ARG 144 OK 86 93 95 97 2.2-4.1 3.9=53, 1.8/4911=35...(33) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 5.9-12.6 Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (3.18, 4.36, 55.57 ppm; 4.75 A increased from 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-5.0 5.2=78, 3.0/4878=51...(27) HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-4.9 5.2=78, 3.0/4878=51...(27) HD3 ARG 141 - HA ARG 144 far 0 78 0 - 7.3-14.2 HD2 ARG 141 - HA ARG 144 far 0 87 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (3.19, 4.36, 55.57 ppm; 4.75 A increased from 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-4.9 5.2=78, 3.0/4878=51...(27) HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-5.0 5.2=78, 3.0/4878=51...(27) HD3 ARG 140 - HA ARG 144 far 0 65 0 - 6.0-15.7 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 7.3-14.2 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 4882 from cnoeabs.peaks (8.01, 4.36, 55.57 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 145 + HA ARG 144 OK 100 100 100 100 2.4-2.6 7887=100, 7888/3.0=39...(8) H ARG 144 + HA ARG 144 OK 73 76 100 96 2.9-2.9 3.0=83, 4.6/7887=21...(10) H ARG 140 - HA ARG 144 far 0 93 0 - 6.6-12.7 Violated in 0 structures by 0.00 A. Peak 4883 from cnoeabs.peaks (8.03, 1.87, 30.76 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.8-3.7 7878=90, 7879/1.8=48...(19) H ARG 145 + HB2 ARG 144 OK 73 76 100 97 2.2-3.0 7888=65, 7887/3.0=46...(10) H ARG 144 - HB3 ARG 141 far 0 57 0 - 5.7-8.8 H ARG 145 - HB3 ARG 141 far 0 36 0 - 7.6-12.6 Violated in 0 structures by 0.00 A. Peak 4884 from cnoeabs.peaks (4.36, 1.87, 30.76 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 144 - HB3 ARG 141 far 0 57 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 4885 from cnoeabs.peaks (1.87, 1.87, 30.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 144 + HB2 ARG 144 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 46 46 - 100 Peak 4886 from cnoeabs.peaks (1.73, 1.87, 30.76 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB3 ARG 141 far 0 52 0 - 3.8-7.1 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 4.1-15.0 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 7.0-12.5 HD2 LYS 86 - HB2 ARG 144 far 0 60 0 - 8.8-17.3 HB3 ARG 109 - HB2 ARG 144 far 0 99 0 - 9.3-20.5 HD2 LYS 86 - HB3 ARG 141 far 0 27 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 4887 from cnoeabs.peaks (1.60, 1.87, 30.76 ppm; 3.16 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 56 56 100 100 2.9-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 4.8-12.8 HG3 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.5-12.4 HG2 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.7-12.5 HG3 ARG 109 - HB2 ARG 144 far 0 73 0 - 8.6-21.6 Violated in 0 structures by 0.00 A. Peak 4888 from cnoeabs.peaks (1.62, 1.87, 30.76 ppm; 3.03 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 2.9-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 4.8-12.8 HG3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.5-12.4 HG2 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 4889 from cnoeabs.peaks (3.18, 1.87, 30.76 ppm; 3.90 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=95, 4922/1.8=41...(24) HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.9 4.0=95, 4922/1.8=40...(24) HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 2.1-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.0-4.0 3.5=100 HD3 ARG 144 - HB3 ARG 141 far 0 56 0 - 4.9-13.5 HD2 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.5-14.1 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 6.2-13.8 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4890 from cnoeabs.peaks (3.19, 1.87, 30.76 ppm; 3.92 A): 4 out of 10 assignments used, quality = 1.00: * HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.9 4.0=97, 4922/1.8=40...(24) HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=97, 4922/1.8=41...(24) HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 2.1-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.0-4.0 3.5=100 HD3 ARG 144 - HB3 ARG 141 far 0 57 0 - 4.9-13.5 HD3 ARG 140 - HB2 ARG 144 far 0 65 0 - 5.4-17.2 HD2 ARG 144 - HB3 ARG 141 far 0 56 0 - 5.5-14.1 HD3 ARG 140 - HB3 ARG 141 far 0 30 0 - 6.2-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 6.2-13.8 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4891 from cnoeabs.peaks (8.01, 1.87, 30.76 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 144 OK 100 100 100 100 2.2-3.0 7888=100, 7887/3.0=80...(10) H ARG 144 + HB2 ARG 144 OK 76 76 100 100 2.8-3.7 4.0=88, 4.6/7888=45...(19) H ARG 140 + HB3 ARG 141 OK 40 48 85 96 4.2-4.6 ~7841=36, 10509/7852=35...(21) H ARG 140 - HB2 ARG 144 far 0 93 0 - 5.5-13.8 H ARG 144 - HB3 ARG 141 far 0 36 0 - 5.7-8.8 H ARG 145 - HB3 ARG 141 far 0 57 0 - 7.6-12.6 H ALA 104 - HB2 ARG 144 far 0 98 0 - 8.4-21.1 Violated in 0 structures by 0.00 A. Peak 4892 from cnoeabs.peaks (8.03, 1.73, 30.76 ppm; 3.92 A increased from 3.69 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.3-3.9 4.0=91, 7878/1.8=81...(17) H ARG 145 + HB3 ARG 144 OK 75 76 100 99 2.1-3.9 4.3=77, 7888/1.8=61...(12) Violated in 0 structures by 0.00 A. Peak 4893 from cnoeabs.peaks (4.36, 1.73, 30.76 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4894 from cnoeabs.peaks (1.87, 1.73, 30.76 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 140 - HB3 ARG 144 far 0 83 0 - 5.0-13.9 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 4895 from cnoeabs.peaks (1.73, 1.73, 30.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 144 + HB3 ARG 144 OK 100 100 - 100 Peak 4896 from cnoeabs.peaks (1.60, 1.73, 30.76 ppm; 3.12 A increased from 2.94 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HB3 ARG 144 far 0 100 0 - 5.4-13.5 HG3 ARG 109 - HB3 ARG 144 far 0 73 0 - 9.2-20.7 Violated in 0 structures by 0.00 A. Peak 4897 from cnoeabs.peaks (1.62, 1.73, 30.76 ppm; 3.06 A increased from 2.88 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HB3 ARG 144 far 0 97 0 - 5.4-13.5 Violated in 0 structures by 0.00 A. Peak 4898 from cnoeabs.peaks (3.18, 1.73, 30.76 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.0 4.0=91, 1.8/4922=39...(27) HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=91, 1.8/4922=40...(27) HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 6.4-14.8 HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 8.0-15.4 Violated in 0 structures by 0.00 A. Peak 4899 from cnoeabs.peaks (3.19, 1.73, 30.76 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=91, 1.8/4922=40...(27) HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.0 4.0=91, 1.8/4922=39...(27) HD3 ARG 140 - HB3 ARG 144 far 0 65 0 - 6.0-16.9 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 6.4-14.8 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 8.0-15.4 Violated in 0 structures by 0.00 A. Peak 4900 from cnoeabs.peaks (8.01, 1.73, 30.76 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 144 OK 100 100 100 100 2.1-3.9 4.3=100 H ARG 144 + HB3 ARG 144 OK 76 76 100 100 2.3-3.9 4.0=100 H ARG 140 - HB3 ARG 144 far 5 93 5 - 4.9-14.3 H ALA 104 - HB3 ARG 144 far 0 98 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 4901 from cnoeabs.peaks (8.03, 1.60, 27.30 ppm; 4.10 A): 5 out of 7 assignments used, quality = 1.00: * H ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.6-4.6 7878/3.0=68, 4.9=58...(25) H ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-4.6 7878/3.0=68, 4.9=58...(25) H ARG 145 + HG2 ARG 144 OK 64 76 90 94 3.2-4.8 7888/3.0=52, 7887/3.9=44...(8) H THR 51 + HG3 ARG 49 OK 41 41 100 99 3.1-4.5 8222/1.8=66, 8221=48...(12) H ARG 145 + HG3 ARG 144 OK 35 54 70 93 4.2-4.9 7888/3.0=52, 7887/3.9=44...(8) H ARG 144 - HG2 ARG 141 far 10 99 10 - 3.8-10.0 H ARG 145 - HG2 ARG 141 far 0 74 0 - 5.8-14.4 Violated in 0 structures by 0.00 A. Peak 4902 from cnoeabs.peaks (4.36, 1.60, 27.30 ppm; 3.18 A): 2 out of 4 assignments used, quality = 0.98: * HA ARG 144 + HG2 ARG 144 OK 93 100 95 98 2.2-4.1 4878=56, 4879/1.8=36...(33) HA ARG 144 + HG3 ARG 144 OK 75 81 95 98 2.5-3.9 3.9=53, 4878/1.8=40...(33) HB THR 51 - HG3 ARG 49 far 0 53 0 - 4.2-6.3 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 5.9-12.6 Violated in 0 structures by 0.00 A. Peak 4903 from cnoeabs.peaks (1.87, 1.60, 27.30 ppm; 3.08 A increased from 2.90 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 2.9-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 13 52 25 - 3.2-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 83 0 - 3.9-13.2 HB2 LYS 48 - HG3 ARG 49 far 0 52 0 - 3.9-7.9 HB3 ARG 140 - HG3 ARG 144 far 0 60 0 - 4.4-14.1 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.8-12.8 HB3 ARG 140 - HG2 ARG 141 far 0 81 0 - 5.1-7.5 HB3 ARG 141 - HG3 ARG 144 far 0 67 0 - 5.5-12.4 HB3 ARG 141 - HG2 ARG 144 far 0 90 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 4904 from cnoeabs.peaks (1.73, 1.60, 27.30 ppm; 3.15 A increased from 2.65 A): 3 out of 9 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 48 48 100 100 2.7-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 3.8-9.0 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.4-13.5 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 6.0-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 6.1-14.3 HD2 LYS 86 - HG3 ARG 144 far 0 42 0 - 8.1-16.9 HD2 LYS 86 - HG2 ARG 144 far 0 60 0 - 9.0-17.5 Violated in 0 structures by 0.00 A. Peak 4905 from cnoeabs.peaks (1.60, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HG2 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 47 47 - 100 Peak 4906 from cnoeabs.peaks (1.62, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HG2 ARG 141 OK 96 96 - 100 HG2 ARG 144 + HG2 ARG 144 OK 93 93 - 100 HG3 ARG 144 + HG3 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 53 53 - 100 Reference assignment not found: HG3 ARG 144 - HG2 ARG 144 Peak 4907 from cnoeabs.peaks (3.18, 1.60, 27.30 ppm; 3.12 A): 6 out of 12 assignments used, quality = 1.00: * HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.6-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 76 76 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 10 99 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 99 5 - 3.0-15.0 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 5.5-14.4 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 6.9-15.1 Violated in 0 structures by 0.00 A. Peak 4908 from cnoeabs.peaks (3.19, 1.60, 27.30 ppm; 3.13 A): 6 out of 17 assignments used, quality = 1.00: * HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 93 93 100 100 2.6-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 10 99 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 99 5 - 3.0-15.0 HD3 ARG 140 - HG2 ARG 141 far 0 64 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 29 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 65 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 5.5-14.4 HD3 ARG 140 - HG3 ARG 144 far 0 46 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 25 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (8.01, 1.60, 27.30 ppm; 4.77 A): 5 out of 12 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 144 OK 100 100 100 100 3.2-4.8 7888/3.0=93, 7887/3.9=84...(8) H ARG 145 + HG3 ARG 144 OK 81 81 100 100 4.2-4.9 7888/3.0=93, 7887/3.9=84...(8) H ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.6-4.6 4.9=91, 7878/3.0=55...(25) H ARG 144 + HG3 ARG 144 OK 54 54 100 100 2.2-4.6 4.9=91, 7878/3.0=55...(25) H THR 51 + HG3 ARG 49 OK 51 51 100 100 3.1-4.5 8222/1.8=94, 8221=71...(14) H GLN 47 - HG3 ARG 49 poor 19 41 55 84 3.9-6.9 3.6/11505=58...(8) H ARG 144 - HG2 ARG 141 far 7 74 10 - 3.8-10.0 H ARG 140 - HG2 ARG 141 far 5 92 5 - 5.3-6.9 H ARG 145 - HG2 ARG 141 far 0 99 0 - 5.8-14.4 H ARG 140 - HG3 ARG 144 far 0 70 0 - 6.2-14.4 H ARG 140 - HG2 ARG 144 far 0 93 0 - 6.3-13.7 H ALA 104 - HG2 ARG 144 far 0 98 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (8.03, 1.62, 27.30 ppm; 4.25 A): 5 out of 7 assignments used, quality = 1.00: * H ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-4.6 7878/3.0=72, 4.9=64...(25) H ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.6-4.6 7878/3.0=72, 4.9=64...(25) H ARG 145 + HG3 ARG 144 OK 68 76 95 95 4.2-4.9 7888/3.0=54, 7887/3.9=47...(8) H THR 51 + HG3 ARG 49 OK 54 54 100 100 3.1-4.5 8221=74, 8222/1.8=70...(12) H ARG 145 + HG2 ARG 144 OK 51 54 100 95 3.2-4.8 7888/3.0=54, 7887/3.9=47...(8) H ARG 144 - HG2 ARG 141 far 9 92 10 - 3.8-10.0 H ARG 145 - HG2 ARG 141 far 0 64 0 - 5.8-14.4 Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (4.36, 1.62, 27.30 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG3 ARG 144 OK 99 100 100 99 2.5-3.9 3.9=67, 4878/1.8=45...(33) HA ARG 144 + HG2 ARG 144 OK 76 81 95 99 2.2-4.1 3.9=67, 4879/1.8=41...(33) HB THR 51 - HG3 ARG 49 far 0 68 0 - 4.2-6.3 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 5.9-12.6 Violated in 0 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (1.87, 1.62, 27.30 ppm; 3.04 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 2.9-3.0 2.8=100 HB3 LYS 48 - HG3 ARG 49 poor 17 67 25 - 3.2-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 60 0 - 3.9-13.2 HB2 LYS 48 - HG3 ARG 49 far 0 67 0 - 3.9-7.9 HB3 ARG 140 - HG3 ARG 144 far 0 83 0 - 4.4-14.1 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.8-12.8 HB3 ARG 140 - HG2 ARG 141 far 0 71 0 - 5.1-7.5 HB3 ARG 141 - HG3 ARG 144 far 0 90 0 - 5.5-12.4 HB3 ARG 141 - HG2 ARG 144 far 0 67 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 4913 from cnoeabs.peaks (1.73, 1.62, 27.30 ppm; 3.06 A increased from 2.58 A): 3 out of 9 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 62 62 100 100 2.7-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 3.8-9.0 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 5.4-13.5 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 6.0-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 6.1-14.3 HD2 LYS 86 - HG3 ARG 144 far 0 60 0 - 8.1-16.9 HD2 LYS 86 - HG2 ARG 144 far 0 42 0 - 9.0-17.5 Violated in 0 structures by 0.00 A. Peak 4914 from cnoeabs.peaks (1.60, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 144 + HG3 ARG 144 OK 93 93 - 100 HG2 ARG 141 + HG2 ARG 141 OK 91 91 - 100 HG2 ARG 144 + HG2 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 61 61 - 100 Reference assignment not found: HG2 ARG 144 - HG3 ARG 144 Peak 4915 from cnoeabs.peaks (1.62, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 144 + HG3 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 87 87 - 100 HG2 ARG 144 + HG2 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 68 68 - 100 Peak 4916 from cnoeabs.peaks (3.18, 1.62, 27.30 ppm; 3.41 A): 6 out of 12 assignments used, quality = 1.00: * HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.6-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 9 91 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 92 5 - 3.0-15.0 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 5.5-14.4 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 6.9-15.1 Violated in 0 structures by 0.00 A. Peak 4917 from cnoeabs.peaks (3.19, 1.62, 27.30 ppm; 3.42 A): 6 out of 17 assignments used, quality = 1.00: * HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 83 83 100 100 2.6-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 77 77 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 9 92 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 91 5 - 3.0-15.0 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 39 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 46 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 5.5-14.4 HD3 ARG 140 - HG3 ARG 144 far 0 65 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 34 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (8.01, 1.62, 27.30 ppm; 5.06 A): 7 out of 12 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 144 OK 100 100 100 100 4.2-4.9 7888/3.0=96, 7887/3.9=90...(8) H ARG 145 + HG2 ARG 144 OK 81 81 100 100 3.2-4.8 7888/3.0=96, 7887/3.9=90...(8) H ARG 144 + HG3 ARG 144 OK 76 76 100 100 2.2-4.6 4.9=100 H THR 51 + HG3 ARG 49 OK 66 66 100 100 3.1-4.5 8221=98, 8222/1.8=97...(14) H ARG 144 + HG2 ARG 144 OK 54 54 100 100 2.6-4.6 4.9=100 H ARG 140 + HG2 ARG 141 OK 33 82 40 100 5.3-6.9 3.2/7843=70, ~7841=48...(21) H GLN 47 + HG3 ARG 49 OK 27 54 55 91 3.9-6.9 3.6/11505=70...(8) H ARG 144 - HG2 ARG 141 far 6 64 10 - 3.8-10.0 H ARG 145 - HG2 ARG 141 far 0 92 0 - 5.8-14.4 H ARG 140 - HG3 ARG 144 far 0 93 0 - 6.2-14.4 H ARG 140 - HG2 ARG 144 far 0 70 0 - 6.3-13.7 H ALA 104 - HG2 ARG 144 far 0 76 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 4920 from cnoeabs.peaks (4.36, 3.18, 43.40 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-5.0 5.2=87, 4878/3.0=53...(27) HA ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.4-4.9 5.2=87, 4878/3.0=53...(27) HB THR 18 - HD3 ARG 55 far 3 69 5 - 4.8-16.5 HB THR 18 - HD2 ARG 55 far 3 69 5 - 4.9-15.6 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 8.7-14.2 HB THR 51 - HD3 ARG 55 far 0 94 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 4921 from cnoeabs.peaks (1.87, 3.18, 43.40 ppm; 3.59 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=75, 1.8/4922=36...(24) HB2 ARG 144 + HD3 ARG 144 OK 98 99 100 100 2.0-3.9 4.0=75, 1.8/4922=35...(24) HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 2.1-3.7 3.5=100 HB3 ARG 140 - HD2 ARG 144 far 4 83 5 - 3.8-15.9 HB3 ARG 140 - HD3 ARG 144 far 4 80 5 - 3.6-15.6 HB3 ARG 141 - HD3 ARG 144 far 0 87 0 - 4.9-13.5 HB3 ARG 141 - HD2 ARG 144 far 0 90 0 - 5.5-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 47 0 - 5.9-8.2 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.2-14.6 HB3 ARG 89 - HD2 ARG 144 far 0 63 0 - 8.3-24.9 HB3 ARG 89 - HD3 ARG 144 far 0 60 0 - 9.0-25.0 HB3 GLN 111 - HD2 ARG 55 far 0 59 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4922 from cnoeabs.peaks (1.73, 3.18, 43.40 ppm; 3.66 A): 2 out of 14 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-4.0 4.0=79, 4899/1.8=34...(27) HB3 ARG 144 + HD3 ARG 144 OK 98 99 100 100 2.1-4.2 4.0=79, 4898/1.8=34...(27) HG3 ARG 140 - HD2 ARG 144 far 0 97 0 - 5.5-16.9 HG3 ARG 140 - HD3 ARG 144 far 0 95 0 - 5.7-16.6 HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 5.8-9.4 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 6.3-11.6 HB ILE 58 - HD2 ARG 55 far 0 52 0 - 6.4-11.9 HD2 LYS 86 - HD3 ARG 144 far 0 57 0 - 6.7-18.3 HD2 LYS 86 - HD2 ARG 144 far 0 60 0 - 7.4-18.4 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 8.0-15.4 HB3 ARG 109 - HD2 ARG 144 far 0 99 0 - 8.2-22.3 HB3 ARG 109 - HD3 ARG 144 far 0 97 0 - 8.6-21.7 HD2 LYS 86 - HD2 ARG 141 far 0 32 0 - 9.9-12.8 HG LEU 66 - HD3 ARG 55 far 0 92 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 4923 from cnoeabs.peaks (1.60, 3.18, 43.40 ppm; 3.37 A): 5 out of 13 assignments used, quality = 1.00: * HG2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 65 65 100 100 2.6-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 98 10 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 5 100 5 - 3.0-15.0 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.9-15.1 HG3 ARG 109 - HD2 ARG 144 far 0 73 0 - 7.9-24.0 HB3 LEU 64 - HD2 ARG 55 far 0 84 0 - 8.5-13.7 HG3 ARG 109 - HD3 ARG 144 far 0 70 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4924 from cnoeabs.peaks (1.62, 3.18, 43.40 ppm; 3.53 A): 5 out of 11 assignments used, quality = 1.00: * HG3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.6-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 95 10 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 5 97 5 - 3.0-15.0 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.9-15.1 HB3 LEU 64 - HD2 ARG 55 far 0 94 0 - 8.5-13.7 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4925 from cnoeabs.peaks (3.18, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 93 93 - 100 HD2 ARG 55 + HD2 ARG 55 OK 93 93 - 100 HD2 ARG 141 + HD2 ARG 141 OK 50 50 - 100 Peak 4926 from cnoeabs.peaks (3.19, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 91 91 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 Reference assignment not found: HD3 ARG 144 - HD2 ARG 144 Peak 4929 from cnoeabs.peaks (4.36, 3.19, 43.40 ppm; 4.91 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.4-4.9 5.2=87, 4878/3.0=53...(27) HA ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-5.0 5.2=87, 4878/3.0=53...(27) HB THR 18 - HD3 ARG 55 far 3 69 5 - 4.8-16.5 HB THR 18 - HD2 ARG 55 far 3 62 5 - 4.9-15.6 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 7.3-14.2 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 8.7-14.2 HB THR 51 - HD3 ARG 55 far 0 94 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 4930 from cnoeabs.peaks (1.87, 3.19, 43.40 ppm; 3.70 A): 4 out of 15 assignments used, quality = 1.00: * HB2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.0-3.9 4.0=82, 1.8/4931=37...(24) HB2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.1-4.2 4.0=82, 1.8/4922=37...(24) HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 2.1-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.0-4.0 3.5=100 HB3 ARG 140 - HD3 ARG 144 far 4 83 5 - 3.6-15.6 HB3 ARG 140 - HD2 ARG 144 far 4 80 5 - 3.8-15.9 HB3 ARG 141 - HD3 ARG 144 far 0 90 0 - 4.9-13.5 HB3 ARG 141 - HD2 ARG 144 far 0 87 0 - 5.5-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 63 0 - 5.9-8.2 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 51 0 - 6.3-8.3 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.2-14.6 HB3 ARG 89 - HD2 ARG 144 far 0 60 0 - 8.3-24.9 HB3 ARG 89 - HD3 ARG 144 far 0 63 0 - 9.0-25.0 HB3 GLN 111 - HD2 ARG 55 far 0 53 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4931 from cnoeabs.peaks (1.73, 3.19, 43.40 ppm; 3.74 A): 2 out of 17 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=84, 4898/1.8=36...(27) HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-4.0 4.0=84, 4899/1.8=36...(27) HG3 ARG 140 - HD2 ARG 144 far 0 95 0 - 5.5-16.9 HG3 ARG 140 - HD3 ARG 144 far 0 97 0 - 5.7-16.6 HG3 ARG 140 - HD3 ARG 141 far 0 64 0 - 5.7-9.7 HG3 ARG 140 - HD2 ARG 141 far 0 78 0 - 5.8-9.4 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 6.3-11.6 HB ILE 58 - HD2 ARG 55 far 0 47 0 - 6.4-11.9 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.4-14.8 HD2 LYS 86 - HD3 ARG 144 far 0 60 0 - 6.7-18.3 HD2 LYS 86 - HD2 ARG 144 far 0 57 0 - 7.4-18.4 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 8.0-15.4 HB3 ARG 109 - HD2 ARG 144 far 0 97 0 - 8.2-22.3 HB3 ARG 109 - HD3 ARG 144 far 0 99 0 - 8.6-21.7 HD2 LYS 86 - HD3 ARG 141 far 0 35 0 - 9.7-14.1 HD2 LYS 86 - HD2 ARG 141 far 0 44 0 - 9.9-12.8 HG LEU 66 - HD3 ARG 55 far 0 93 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 4932 from cnoeabs.peaks (1.60, 3.19, 43.40 ppm; 3.41 A): 6 out of 16 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 83 83 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 100 10 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 5 98 5 - 3.0-15.0 HG3 ARG 144 - HD3 ARG 141 far 0 60 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.5-14.4 HG2 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.9-15.1 HG3 ARG 109 - HD2 ARG 144 far 0 70 0 - 7.9-24.0 HB3 LEU 64 - HD2 ARG 55 far 0 77 0 - 8.5-13.7 HG3 ARG 109 - HD3 ARG 144 far 0 73 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4933 from cnoeabs.peaks (1.62, 3.19, 43.40 ppm; 3.58 A): 6 out of 14 assignments used, quality = 1.00: * HG3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 78 78 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 15 97 15 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 5 95 5 - 3.0-15.0 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 60 0 - 5.5-14.4 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.9-15.1 HB3 LEU 64 - HD2 ARG 55 far 0 88 0 - 8.5-13.7 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4934 from cnoeabs.peaks (3.18, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 87 87 - 100 HD2 ARG 141 + HD2 ARG 141 OK 67 67 - 100 HD3 ARG 141 + HD3 ARG 141 OK 47 47 - 100 Reference assignment not found: HD2 ARG 144 - HD3 ARG 144 Peak 4935 from cnoeabs.peaks (3.19, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 84 84 - 100 HD2 ARG 141 + HD2 ARG 141 OK 75 75 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4937 from cnoeabs.peaks (8.01, 4.13, 57.32 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 145 + HA ARG 145 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 144 - HA ARG 145 far 0 76 0 - 4.9-5.6 H ARG 140 - HA ARG 145 far 0 93 0 - 6.5-14.4 H ALA 104 - HA ARG 145 far 0 98 0 - 9.0-23.0 Violated in 0 structures by 0.00 A. Peak 4938 from cnoeabs.peaks (4.13, 4.13, 57.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + HA ARG 145 OK 100 100 - 100 Peak 4939 from cnoeabs.peaks (1.67, 4.13, 57.32 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 140 - HA ARG 145 far 0 93 0 - 5.4-16.6 HG3 ARG 141 - HA ARG 145 far 0 93 0 - 5.8-14.5 HG13 ILE 136 - HA ARG 145 far 0 92 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 4940 from cnoeabs.peaks (1.79, 4.13, 57.32 ppm; 2.98 A increased from 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.2-2.8 3.0=97, 4953/3.0=37...(14) Violated in 0 structures by 0.00 A. Peak 4941 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.67 A increased from 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 4.0=79, 2.9/4940=72...(17) HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-4.1 4.0=79, 2.9/4940=72...(17) HG3 ARG 109 - HA ARG 145 far 0 97 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 4942 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.67 A increased from 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-4.1 4.0=79, 2.9/4940=72...(17) HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 4.0=79, 2.9/4940=72...(17) HG3 ARG 109 - HA ARG 145 far 0 96 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 4.48 A increased from 4.22 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 3.0-5.0 3.4/4940=83, 5.3=60...(15) * HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 2.1-5.3 3.4/4940=83, 5.3=60...(15) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.2-19.2 HD2 ARG 109 - HA ARG 145 far 0 100 0 - 9.3-22.8 Violated in 0 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 4.48 A increased from 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 3.0-5.0 3.4/4940=83, 5.3=60...(15) HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 2.1-5.3 3.4/4940=83, 5.3=60...(15) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.2-19.2 HD2 ARG 109 - HA ARG 145 far 0 100 0 - 9.3-22.8 Violated in 0 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (8.01, 1.67, 31.16 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-2.8 7895=100, 4953/1.8=60...(21) H VAL 73 - HB VAL 71 far 0 51 0 - 4.7-4.9 H ARG 144 - HB2 ARG 145 far 0 76 0 - 6.3-6.9 H ALA 104 - HB2 ARG 145 far 0 98 0 - 8.0-23.7 H ARG 140 - HB2 ARG 145 far 0 93 0 - 8.0-16.5 Violated in 0 structures by 0.00 A. Peak 4946 from cnoeabs.peaks (4.13, 1.67, 31.16 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 110 - HB2 ARG 145 far 0 85 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 4947 from cnoeabs.peaks (1.67, 1.67, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 145 + HB2 ARG 145 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 56 56 - 100 Peak 4948 from cnoeabs.peaks (1.79, 1.67, 31.16 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB VAL 71 far 0 45 0 - 4.0-4.1 HG LEU 72 - HB VAL 71 far 0 55 0 - 5.5-5.7 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 7.9-11.0 HG LEU 39 - HB VAL 71 far 0 42 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 4949 from cnoeabs.peaks (1.57, 1.67, 31.16 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HG3 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HB2 LEU 66 - HB VAL 71 far 0 57 0 - 9.3-9.6 HG3 ARG 124 - HB VAL 71 far 0 54 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4950 from cnoeabs.peaks (1.57, 1.67, 31.16 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HG2 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HB2 LEU 66 - HB VAL 71 far 0 56 0 - 9.3-9.6 HG3 ARG 124 - HB VAL 71 far 0 52 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4951 from cnoeabs.peaks (3.12, 1.67, 31.16 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 6.9-20.4 Violated in 0 structures by 0.00 A. Peak 4952 from cnoeabs.peaks (3.12, 1.67, 31.16 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 6.9-20.4 Violated in 0 structures by 0.00 A. Peak 4953 from cnoeabs.peaks (8.01, 1.79, 31.16 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 145 OK 100 100 100 100 3.1-3.6 7896=98, 7895/1.8=91...(19) H ARG 144 - HB3 ARG 145 far 0 76 0 - 6.6-7.4 H ALA 104 - HB3 ARG 145 far 0 98 0 - 6.9-24.4 H ARG 140 - HB3 ARG 145 far 0 93 0 - 8.3-16.9 H VAL 73 - HB2 ARG 124 far 0 83 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4954 from cnoeabs.peaks (4.13, 1.79, 31.16 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-2.8 3.0=100 HA3 GLY 125 - HB2 ARG 124 far 0 48 0 - 4.2-6.3 HA LEU 126 - HB2 ARG 124 far 0 60 0 - 5.9-6.7 HB THR 110 - HB3 ARG 145 far 0 85 0 - 8.7-26.8 Violated in 0 structures by 0.00 A. Peak 4955 from cnoeabs.peaks (1.67, 1.79, 31.16 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 124 + HB2 ARG 124 OK 76 88 100 87 2.3-2.5 3.0=60, 7553/3.9=15...(14) HG3 ARG 141 - HB3 ARG 145 far 0 93 0 - 6.7-16.2 HG2 ARG 140 - HB3 ARG 145 far 0 93 0 - 6.9-19.0 HG13 ILE 136 - HB3 ARG 145 far 0 92 0 - 9.7-24.0 Violated in 0 structures by 0.00 A. Peak 4956 from cnoeabs.peaks (1.79, 1.79, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 145 + HB3 ARG 145 OK 100 100 - 100 HB2 ARG 124 + HB2 ARG 124 OK 84 84 - 100 Peak 4957 from cnoeabs.peaks (1.57, 1.79, 31.16 ppm; 3.29 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 86 86 100 100 2.4-2.6 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 90 0 - 6.1-6.7 HB2 LEU 79 - HB2 ARG 124 far 0 53 0 - 7.3-8.4 HB3 LEU 79 - HB2 ARG 124 far 0 71 0 - 7.6-8.4 HG3 ARG 109 - HB3 ARG 145 far 0 97 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4958 from cnoeabs.peaks (1.57, 1.79, 31.16 ppm; 3.29 A): 3 out of 7 assignments used, quality = 1.00: * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 84 84 100 100 2.4-2.6 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 89 0 - 6.1-6.7 HB2 LEU 79 - HB2 ARG 124 far 0 48 0 - 7.3-8.4 HB3 LEU 79 - HB2 ARG 124 far 0 74 0 - 7.6-8.4 HG3 ARG 109 - HB3 ARG 145 far 0 96 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4959 from cnoeabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 7.1-21.5 HA LEU 79 - HB2 ARG 124 far 0 86 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4960 from cnoeabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 7.1-21.5 HA LEU 79 - HB2 ARG 124 far 0 87 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4961 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 4.14 A increased from 3.90 A): 2 out of 11 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.5 7895/2.9=84, 4953/2.9=71...(21) H ARG 145 + HG3 ARG 145 OK 100 100 100 100 1.9-4.4 7895/2.9=84, 4953/2.9=71...(21) H ALA 104 - HG3 ARG 145 far 0 98 0 - 5.2-24.7 H ARG 144 - HG2 ARG 145 far 0 76 0 - 5.7-8.6 H ARG 144 - HG3 ARG 145 far 0 75 0 - 5.8-8.3 H ALA 104 - HG2 ARG 145 far 0 98 0 - 6.3-25.7 H ARG 140 - HG3 ARG 109 far 0 77 0 - 7.1-9.6 H ARG 140 - HG2 ARG 109 far 0 85 0 - 8.6-9.8 H ARG 140 - HG3 ARG 145 far 0 93 0 - 9.2-17.8 H ARG 140 - HG2 ARG 145 far 0 93 0 - 9.2-17.6 H VAL 73 - HG2 ARG 109 far 0 89 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4962 from cnoeabs.peaks (4.13, 1.57, 27.07 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=89, 4940/2.9=76...(17) HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.1 4.0=89, 4940/2.9=76...(17) HB THR 110 - HG2 ARG 109 far 0 76 0 - 6.3-8.2 HB THR 110 - HG3 ARG 109 far 0 68 0 - 6.5-8.1 HA ARG 145 - HG3 ARG 109 far 0 87 0 - 9.0-21.0 HA THR 99 - HG3 ARG 145 far 0 75 0 - 10.0-28.9 Violated in 0 structures by 0.00 A. Peak 4963 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.98 A increased from 2.65 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 136 + HG3 ARG 109 OK 37 75 55 89 2.8-4.2 ~9669=18, ~9669=17...(19) HG13 ILE 136 - HG2 ARG 109 far 8 83 10 - 3.4-4.9 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 5.8-17.8 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 6.4-17.8 HG2 ARG 140 - HG3 ARG 109 far 0 77 0 - 6.7-8.8 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 7.9-19.6 HG2 ARG 140 - HG2 ARG 109 far 0 85 0 - 8.0-9.7 HB2 LYS 114 - HG3 ARG 109 far 0 70 0 - 8.5-11.5 HB2 LYS 114 - HG2 ARG 109 far 0 78 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4964 from cnoeabs.peaks (1.79, 1.57, 27.07 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 86 - HG3 ARG 109 far 0 83 0 - 6.8-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 91 0 - 7.5-11.2 HB VAL 80 - HG2 ARG 109 far 0 60 0 - 7.9-8.9 HB VAL 80 - HG3 ARG 109 far 0 53 0 - 8.7-9.8 HD3 LYS 86 - HG2 ARG 145 far 0 98 0 - 9.4-20.5 HB3 ARG 145 - HG3 ARG 109 far 0 87 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4965 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 93 93 - 100 HG3 ARG 109 + HG3 ARG 109 OK 82 82 - 100 Peak 4966 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 94 94 - 100 HG3 ARG 109 + HG3 ARG 109 OK 80 80 - 100 Reference assignment not found: HG3 ARG 145 - HG2 ARG 145 Peak 4967 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 76 0 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 0 91 0 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 68 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 84 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 92 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 85 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 85 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 92 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 99 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 99 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4968 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 0 92 0 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 85 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 91 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 86 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 84 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 93 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 99 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 98 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4969 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 4.13 A increased from 3.88 A): 2 out of 11 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 145 OK 100 100 100 100 1.9-4.4 7895/2.9=84, 4953/2.9=70...(21) H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.5 7895/2.9=84, 4953/2.9=70...(21) H ALA 104 - HG3 ARG 145 far 0 98 0 - 5.2-24.7 H ARG 144 - HG2 ARG 145 far 0 75 0 - 5.7-8.6 H ARG 144 - HG3 ARG 145 far 0 76 0 - 5.8-8.3 H ALA 104 - HG2 ARG 145 far 0 98 0 - 6.3-25.7 H ARG 140 - HG3 ARG 109 far 0 72 0 - 7.1-9.6 H ARG 140 - HG2 ARG 109 far 0 87 0 - 8.6-9.8 H ARG 140 - HG3 ARG 145 far 0 93 0 - 9.2-17.8 H ARG 140 - HG2 ARG 145 far 0 93 0 - 9.2-17.6 H VAL 73 - HG2 ARG 109 far 0 91 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4970 from cnoeabs.peaks (4.13, 1.57, 27.07 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.1 4.0=89, 4940/2.9=76...(17) HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=89, 4940/2.9=76...(17) HB THR 110 - HG2 ARG 109 far 0 78 0 - 6.3-8.2 HB THR 110 - HG3 ARG 109 far 0 63 0 - 6.5-8.1 HA ARG 145 - HG3 ARG 109 far 0 82 0 - 9.0-21.0 HA THR 99 - HG3 ARG 145 far 0 76 0 - 10.0-28.9 Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.95 A increased from 2.62 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 136 + HG3 ARG 109 OK 31 70 50 88 2.8-4.2 ~9669=18, ~9669=16...(19) HG13 ILE 136 - HG2 ARG 109 far 9 86 10 - 3.4-4.9 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 5.8-17.8 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 6.4-17.8 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.7-8.8 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 7.9-19.6 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.0-9.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.5-11.5 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4972 from cnoeabs.peaks (1.79, 1.57, 27.07 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 6.8-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 7.5-11.2 HB VAL 80 - HG2 ARG 109 far 0 62 0 - 7.9-8.9 HB VAL 80 - HG3 ARG 109 far 0 49 0 - 8.7-9.8 HD3 LYS 86 - HG2 ARG 145 far 0 98 0 - 9.4-20.5 HB3 ARG 145 - HG3 ARG 109 far 0 82 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4973 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 95 95 - 100 HG3 ARG 109 + HG3 ARG 109 OK 77 77 - 100 Reference assignment not found: HG2 ARG 145 - HG3 ARG 145 Peak 4974 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4975 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 63 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 79 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 94 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 80 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 99 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 99 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4976 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 80 0 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 65 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 80 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 94 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 79 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 98 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 99 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4977 from cnoeabs.peaks (8.01, 3.12, 43.40 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: H ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 * H ARG 145 + HD2 ARG 145 OK 100 100 100 100 3.5-5.8 6.0=100 H ARG 144 - HD2 ARG 145 poor 15 76 20 - 6.6-9.8 H ARG 144 - HD3 ARG 145 far 11 76 15 - 5.1-9.1 H ARG 140 - HD2 ARG 109 far 8 84 10 - 7.2-10.2 H ALA 104 - HD2 ARG 145 far 5 98 5 - 6.6-26.1 H ALA 104 - HD3 ARG 145 far 0 98 0 - 7.9-25.7 H ARG 140 - HD3 ARG 145 far 0 93 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 4978 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 3.0-5.0 4940/3.4=84, 5.3=60...(15) * HA ARG 145 + HD2 ARG 145 OK 95 100 95 100 2.1-5.3 4940/3.4=84, 5.3=60...(15) HB THR 110 - HD2 ARG 109 far 0 75 0 - 5.9-7.4 HA ARG 145 - HD2 ARG 109 far 0 94 0 - 9.3-22.8 HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.4-27.5 Violated in 0 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (1.67, 3.12, 43.40 ppm; 4.02 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 82 83 100 100 1.6-3.5 2.3/10335=53, ~9668=44...(20) HG2 ARG 140 - HD2 ARG 109 far 0 84 0 - 6.1-9.5 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 8.3-9.9 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 8.4-18.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.5-18.9 HG2 ARG 140 - HD3 ARG 145 far 0 93 0 - 8.5-19.6 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 4980 from cnoeabs.peaks (1.79, 3.12, 43.40 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 8.4-10.1 HD3 LYS 86 - HD2 ARG 109 far 0 90 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 4981 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4982 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 87 87 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 52 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 79 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4983 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 94 94 - 100 Peak 4984 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Reference assignment not found: HD3 ARG 145 - HD2 ARG 145 Peak 4985 from cnoeabs.peaks (8.01, 3.12, 43.40 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: * H ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 H ARG 145 + HD2 ARG 145 OK 100 100 100 100 3.5-5.8 6.0=100 H ARG 144 - HD2 ARG 145 poor 15 76 20 - 6.6-9.8 H ARG 144 - HD3 ARG 145 far 11 76 15 - 5.1-9.1 H ARG 140 - HD2 ARG 109 far 8 83 10 - 7.2-10.2 H ALA 104 - HD2 ARG 145 far 5 98 5 - 6.6-26.1 H ALA 104 - HD3 ARG 145 far 0 98 0 - 7.9-25.7 H ARG 140 - HD3 ARG 145 far 0 93 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 4986 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 3.0-5.0 4940/3.4=84, 5.3=60...(15) HA ARG 145 + HD2 ARG 145 OK 95 100 95 100 2.1-5.3 4940/3.4=84, 5.3=60...(15) HB THR 110 - HD2 ARG 109 far 0 75 0 - 5.9-7.4 HA ARG 145 - HD2 ARG 109 far 0 93 0 - 9.3-22.8 HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.4-27.5 Violated in 0 structures by 0.00 A. Peak 4987 from cnoeabs.peaks (1.67, 3.12, 43.40 ppm; 4.02 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 82 82 100 100 1.6-3.5 2.3/10335=52, ~9668=44...(20) HG2 ARG 140 - HD2 ARG 109 far 0 83 0 - 6.1-9.5 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 8.3-9.9 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 8.4-18.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.5-18.9 HG2 ARG 140 - HD3 ARG 145 far 0 93 0 - 8.5-19.6 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 4988 from cnoeabs.peaks (1.79, 3.12, 43.40 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 8.4-10.1 HD3 LYS 86 - HD2 ARG 109 far 0 89 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 4989 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 56 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4990 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 86 86 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 51 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 78 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4991 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Reference assignment not found: HD2 ARG 145 - HD3 ARG 145 Peak 4992 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Peak 5501 from cnoeabs.peaks (4.52, 6.90, 119.60 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 14 + HD2 HIS 14 OK 99 99 100 100 3.3-3.4 127=100, 130/133=78 HA ASP 13 - HD2 HIS 14 far 0 69 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (2.93, 6.90, 119.60 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.99: * HB2 HIS 14 + HD2 HIS 14 OK 99 99 100 100 2.8-2.9 133=100, 130/127=57 HE3 LYS 61 - HD2 HIS 14 far 0 97 0 - 6.2-13.2 HE2 LYS 61 - HD2 HIS 14 far 0 97 0 - 6.6-12.9 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (2.99, 6.90, 119.60 ppm; 4.06 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.99: * HB3 HIS 14 + HD2 HIS 14 OK 99 99 100 100 3.9-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (6.90, 6.90, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HD2 HIS 14 + HD2 HIS 14 OK 99 99 - 100 Peak 5508 from cnoeabs.peaks (4.81, 7.05, 125.96 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (3.15, 7.05, 125.96 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.6-3.9 3.9=100 HD2 ARG 55 - HD1 TRP 17 far 0 65 0 - 8.0-15.6 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (7.05, 7.05, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HD1 TRP 17 OK 100 100 - 100 Peak 5517 from cnoeabs.peaks (7.22, 7.22, 119.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HE3 TRP 17 OK 100 100 - 100 HE3 TRP 88 + HE3 TRP 88 OK 30 30 - 100 Peak 5519 from cnoeabs.peaks (7.29, 7.22, 119.63 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HE3 TRP 17 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 5521 from cnoeabs.peaks (7.05, 6.77, 121.48 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ3 TRP 17 far 0 100 0 - 6.7-6.7 Violated in 20 structures by 1.69 A. Peak 5522 from cnoeabs.peaks (7.22, 6.77, 121.48 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 QD TYR 27 - HZ3 TRP 17 far 0 90 0 - 8.6-22.0 Violated in 0 structures by 0.00 A. Peak 5523 from cnoeabs.peaks (6.77, 6.77, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ3 TRP 17 OK 100 100 - 100 Peak 5525 from cnoeabs.peaks (7.00, 6.77, 121.48 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 HD2 HIS 10 - HZ3 TRP 17 far 9 87 10 - 3.5-15.4 Violated in 0 structures by 0.00 A. Peak 5526 from cnoeabs.peaks (7.05, 7.29, 114.28 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ2 TRP 17 far 0 100 0 - 5.0-5.0 Violated in 20 structures by 1.36 A. Peak 5528 from cnoeabs.peaks (6.77, 7.29, 114.28 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (7.29, 7.29, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.00, 7.29, 114.28 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 HD2 HIS 10 - HZ2 TRP 17 far 0 87 0 - 4.1-12.9 Violated in 0 structures by 0.00 A. Peak 5533 from cnoeabs.peaks (6.77, 7.00, 124.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (7.29, 7.00, 124.28 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 5540 from cnoeabs.peaks (6.93, 6.93, 131.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 23 + QD PHE 23 OK 99 99 - 100 Peak 5541 from cnoeabs.peaks (6.62, 6.93, 131.46 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 23 + QD PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5542 from cnoeabs.peaks (6.88, 6.93, 131.46 ppm; 5.64 A): 1 out of 5 assignments used, quality = 0.99: * HZ PHE 23 + QD PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 HE21 GLN 25 - QD PHE 23 far 4 88 5 - 3.0-8.3 HE21 GLN 22 - QD PHE 23 lone 0 74 30 1 4.8-8.2 HD2 HIS 14 - QD PHE 23 far 0 80 0 - 7.7-14.8 HE21 GLN 62 - QD PHE 23 far 0 80 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (6.93, 6.62, 130.58 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: * QD PHE 23 + QE PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 H LEU 29 - QE PHE 23 far 0 67 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (6.62, 6.62, 130.58 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 23 + QE PHE 23 OK 97 97 - 100 Peak 5545 from cnoeabs.peaks (6.88, 6.62, 130.58 ppm; 6.05 A): 1 out of 6 assignments used, quality = 0.98: * HZ PHE 23 + QE PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 HD2 HIS 14 - QE PHE 23 far 12 79 15 - 5.9-12.8 HE21 GLN 25 - QE PHE 23 far 9 86 10 - 4.3-9.0 HE21 GLN 22 - QE PHE 23 far 4 72 5 - 6.2-10.1 HE21 GLN 62 - QE PHE 23 far 0 79 0 - 8.5-11.0 HE21 GLN 111 - QE PHE 23 far 0 96 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (6.93, 6.88, 129.40 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 23 + HZ PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (6.62, 6.88, 129.40 ppm; 6.02 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + HZ PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5548 from cnoeabs.peaks (6.88, 6.88, 129.40 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 23 + HZ PHE 23 OK 99 99 - 100 Peak 5550 from cnoeabs.peaks (3.06, 7.20, 133.15 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 27 + QD TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 PHE 67 - QD TYR 27 poor 17 85 20 - 6.7-8.3 HB3 ASP 65 - QD TYR 27 far 0 85 0 - 8.5-11.8 HB3 ASP 30 - QD TYR 27 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (2.97, 7.20, 133.15 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + QD TYR 27 OK 100 100 100 100 2.3-2.7 2.6=100 HB3 PHE 67 - QD TYR 27 far 0 87 0 - 7.5-8.9 HB2 ASP 30 - QD TYR 27 far 0 97 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 5552 from cnoeabs.peaks (7.20, 7.20, 133.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 27 + QD TYR 27 OK 99 99 - 100 Peak 5554 from cnoeabs.peaks (7.20, 6.70, 118.79 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.95: * QD TYR 27 + QE TYR 27 OK 95 95 100 100 2.2-2.2 2.2=100 H LYS 36 - QE TYR 27 far 8 84 10 - 5.0-5.8 H GLU 37 - QE TYR 27 far 4 89 5 - 5.0-6.5 HE3 TRP 17 - QE TYR 27 far 0 86 0 - 9.7-21.3 Violated in 0 structures by 0.00 A. Peak 5555 from cnoeabs.peaks (6.70, 6.70, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QE TYR 27 + QE TYR 27 OK 93 93 - 100 Peak 5556 from cnoeabs.peaks (4.17, 6.97, 131.22 ppm; 5.73 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 38 + QD PHE 38 OK 99 99 100 100 3.2-3.3 3.1=100 HA PHE 67 + QD PHE 38 OK 68 68 100 100 3.0-3.4 2.8/9867=83, ~8397=60...(13) HA GLU 120 - QD PHE 38 far 0 98 0 - 7.6-8.8 HG1 THR 74 - QD PHE 38 far 0 99 0 - 7.8-8.5 HA PHE 43 - QD PHE 38 far 0 57 0 - 8.2-8.6 HB2 SER 44 - QD PHE 38 far 0 96 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (2.73, 6.97, 131.22 ppm; 5.98 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + QD PHE 38 OK 99 99 100 100 2.5-2.6 2.6=100 HB3 TYR 70 + QD PHE 38 OK 93 99 100 95 5.1-5.7 1932/9911=51...(11) HB3 ASP 40 - QD PHE 38 far 0 68 0 - 6.7-7.1 HB3 GLU 120 - QD PHE 38 far 0 98 0 - 8.2-11.0 HB3 MET 46 - QD PHE 38 far 0 96 0 - 8.8-10.6 HB3 PHE 43 - QD PHE 38 far 0 85 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (3.32, 6.97, 131.22 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 38 + QD PHE 38 OK 99 99 100 100 2.3-2.3 2.6=100 HD2 ARG 124 - QD PHE 38 far 0 75 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 5559 from cnoeabs.peaks (6.97, 6.97, 131.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD PHE 38 + QD PHE 38 OK 98 98 - 100 Peak 5560 from cnoeabs.peaks (6.28, 6.97, 131.22 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 38 + QD PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (6.23, 6.97, 131.22 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QD PHE 38 OK 99 99 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 53 85 100 62 3.1-4.7 5564/2.2=34, ~5676=17...(6) Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (6.97, 6.28, 131.30 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.98: * QD PHE 38 + QE PHE 38 OK 97 97 100 100 2.2-2.2 2.2=100 QE PHE 43 + QE PHE 38 OK 25 56 60 74 4.8-5.9 8131/8129=31...(9) QD PHE 23 - QE PHE 38 far 0 56 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (6.28, 6.28, 131.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 38 + QE PHE 38 OK 97 97 - 100 Peak 5564 from cnoeabs.peaks (6.23, 6.28, 131.30 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QE PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 119 + QE PHE 38 OK 70 84 100 84 3.5-4.7 5561/2.2=28...(11) Violated in 0 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (6.97, 6.23, 129.00 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 38 + HZ PHE 38 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 + HZ PHE 38 OK 20 59 45 76 6.6-7.8 5562/2.2=38...(6) Violated in 0 structures by 0.00 A. Peak 5566 from cnoeabs.peaks (6.28, 6.23, 129.00 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 38 + HZ PHE 38 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5567 from cnoeabs.peaks (6.23, 6.23, 129.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 38 + HZ PHE 38 OK 100 100 - 100 Peak 5569 from cnoeabs.peaks (2.69, 7.35, 131.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.4 2.7=100 HB3 TYR 115 + QD PHE 43 OK 90 100 100 90 4.3-6.9 9364/10631=51...(6) Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (2.74, 7.35, 131.53 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PHE 43 + QD PHE 43 OK 100 100 100 100 2.6-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 96 99 100 97 4.8-5.7 ~875=68, ~875=55...(9) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 4.9-6.0 ~971=81, ~9187=67...(17) HB2 ASP 41 - QD PHE 43 lone 5 68 95 8 6.6-7.6 9814/10730=5 HB2 ASN 54 - QD PHE 43 far 0 100 0 - 7.6-10.2 HB2 PHE 38 - QD PHE 43 far 0 89 0 - 8.3-8.5 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.7-9.5 HE2 LYS 114 - QD PHE 43 far 0 94 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 5571 from cnoeabs.peaks (7.35, 7.35, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 5572 from cnoeabs.peaks (7.00, 7.35, 131.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QD PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 45 - QD PHE 43 far 0 98 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (7.35, 7.00, 129.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 H ASP 41 - QE PHE 43 far 0 64 0 - 5.3-6.2 QD PHE 43 - HZ PHE 45 far 0 52 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 5575 from cnoeabs.peaks (7.00, 7.00, 129.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 * QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 45 + HZ PHE 45 OK 49 49 - 100 Peak 5576 from cnoeabs.peaks (6.71, 7.00, 129.93 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * HZ PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 27 - QE PHE 43 lone 10 84 60 19 3.7-6.7 8125/4755=8, 6.6/11216=5...(4) QE TYR 70 - HZ PHE 45 far 0 50 0 - 5.6-8.8 QE TYR 70 - QE PHE 43 far 0 98 0 - 6.5-10.4 QE TYR 70 - HZ PHE 67 far 0 98 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 5578 from cnoeabs.peaks (7.00, 6.71, 128.07 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 43 + HZ PHE 43 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5579 from cnoeabs.peaks (6.71, 6.71, 128.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 5580 from cnoeabs.peaks (4.22, 7.23, 132.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: * HA PHE 45 + QD PHE 45 OK 96 96 100 100 2.4-3.3 3.1=100 HA PHE 43 + QD PHE 45 OK 74 75 100 99 4.6-5.9 4.9/10746=56...(9) HA PHE 67 - QD PHE 45 far 0 66 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 5581 from cnoeabs.peaks (3.51, 7.23, 132.28 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.96: * HB2 PHE 45 + QD PHE 45 OK 96 96 100 100 2.3-2.4 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 71 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (3.46, 7.23, 132.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: * HB3 PHE 45 + QD PHE 45 OK 96 96 100 100 2.3-2.7 2.4=100 HA LEU 42 + QD PHE 45 OK 86 86 100 100 2.7-4.1 918/2.4=90, 3.9/8161=88...(10) HB2 TYR 117 - QD PHE 45 far 0 90 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 5583 from cnoeabs.peaks (7.23, 7.23, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD PHE 45 + QD PHE 45 OK 93 93 - 100 Peak 5584 from cnoeabs.peaks (7.13, 7.23, 132.28 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.93: * QE PHE 45 + QD PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 far 0 83 0 - 8.2-8.9 QE TYR 115 - QD PHE 45 far 0 53 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 5586 from cnoeabs.peaks (7.23, 7.13, 130.92 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.96: * QD PHE 45 + QE PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 HZ PHE 106 + QD PHE 106 OK 43 68 100 64 3.8-3.8 3.8=61, 8.2/7241=6 HE3 TRP 88 - QD PHE 106 far 0 40 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 5587 from cnoeabs.peaks (7.13, 7.13, 130.92 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * QE PHE 45 + QE PHE 45 OK 93 93 - 100 QD PHE 106 + QD PHE 106 OK 75 75 - 100 Peak 5588 from cnoeabs.peaks (7.01, 7.13, 130.92 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.96: * HZ PHE 45 + QE PHE 45 OK 96 96 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 87 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 5589 from cnoeabs.peaks (7.23, 7.01, 129.35 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 45 + HZ PHE 45 OK 99 99 100 100 3.8-3.8 3.8=100 H GLU 37 - HZ PHE 67 far 0 50 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 5590 from cnoeabs.peaks (7.13, 7.01, 129.35 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 45 + HZ PHE 45 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 117 - HZ PHE 45 far 0 90 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 5591 from cnoeabs.peaks (7.01, 7.01, 129.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 54 54 - 100 Peak 5592 from cnoeabs.peaks (4.19, 6.82, 131.00 ppm; 6.05 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 67 + QD PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 HA PHE 38 + QD PHE 67 OK 71 71 100 100 4.7-5.3 2.9/8107=95, 3.0/8108=69...(9) HG1 THR 74 - QD PHE 67 far 0 73 0 - 7.7-8.5 HA LEU 64 - QD PHE 67 far 0 76 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (2.95, 6.82, 131.00 ppm; 5.63 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 67 + QD PHE 67 OK 100 100 100 100 2.4-2.6 2.6=100 HA VAL 71 + QD PHE 67 OK 33 83 40 100 5.5-6.5 3.2/8524=93, ~8523=40...(9) HB2 ASP 30 - QD PHE 67 poor 20 68 100 29 4.1-5.5 8447/8417=21, 1.8/4593=10 HB3 TYR 27 - QD PHE 67 far 0 89 0 - 8.8-9.5 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 5595 from cnoeabs.peaks (6.82, 6.82, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.06, 6.82, 131.00 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + QD PHE 67 OK 94 94 100 100 2.4-3.0 6668=89, 6667/2.6=58...(14) QD TYR 70 - QD PHE 67 far 0 73 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (7.00, 6.82, 131.00 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 - QD PHE 67 far 0 100 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 5598 from cnoeabs.peaks (6.82, 7.06, 131.03 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5599 from cnoeabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 5600 from cnoeabs.peaks (7.00, 7.06, 131.03 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 67 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 5601 from cnoeabs.peaks (6.82, 7.00, 129.88 ppm; 6.52 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 67 + HZ PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QD PHE 67 - QE PHE 43 poor 14 100 45 31 6.8-7.6 10941/11221=18...(4) HD22 ASN 54 - QE PHE 43 far 0 85 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 5602 from cnoeabs.peaks (7.06, 7.00, 129.88 ppm; 5.64 A): 1 out of 7 assignments used, quality = 1.00: * QE PHE 67 + HZ PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 70 - QE PHE 43 far 7 72 10 - 6.0-9.0 H MET 68 - HZ PHE 67 far 0 94 0 - 6.4-7.2 QD TYR 70 - HZ PHE 67 far 0 73 0 - 6.6-9.1 QD TYR 70 - HZ PHE 45 far 0 35 0 - 7.7-9.9 H MET 68 - QE PHE 43 far 0 93 0 - 7.8-8.6 QE PHE 67 - QE PHE 43 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 5603 from cnoeabs.peaks (7.00, 7.00, 129.88 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 45 + HZ PHE 45 OK 52 52 - 100 Peak 5604 from cnoeabs.peaks (4.33, 7.08, 133.19 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 1.9-3.2 3.1=100 HA ASP 65 - QD TYR 70 far 0 60 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (3.15, 7.08, 133.19 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + QD TYR 70 OK 100 100 100 100 2.5-2.8 2.6=100 HA LEU 39 - QD TYR 70 far 0 99 0 - 5.7-7.8 HA LEU 79 - QD TYR 70 far 0 73 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (2.73, 7.08, 133.19 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.4 2.6=100 HB3 GLU 120 + QD TYR 70 OK 74 100 100 74 3.0-5.8 ~8486=26, ~4695=24...(10) HB2 PHE 38 + QD TYR 70 OK 67 100 90 74 6.9-7.5 ~5557=32, 1.8/8109=28...(6) HB3 MET 46 - QD TYR 70 far 0 99 0 - 7.6-9.8 HG3 MET 113 - QD TYR 70 far 0 83 0 - 8.2-11.2 HB3 CYS 121 - QD TYR 70 far 0 85 0 - 8.3-10.2 HB3 PHE 43 - QD TYR 70 far 0 89 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 5607 from cnoeabs.peaks (7.08, 7.08, 133.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QD TYR 70 OK 100 100 - 100 Peak 5608 from cnoeabs.peaks (6.70, 7.08, 133.19 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + QD TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 70 far 0 98 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 5609 from cnoeabs.peaks (7.08, 6.70, 117.94 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 67 - QE TYR 70 far 0 73 0 - 6.9-9.3 H MET 68 - QE TYR 70 far 0 97 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 5610 from cnoeabs.peaks (6.70, 6.70, 117.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 5611 from cnoeabs.peaks (4.17, 7.49, 128.32 ppm; 6.42 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 5612 from cnoeabs.peaks (3.30, 7.49, 128.32 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HD3 ARG 109 - HD1 TRP 88 far 0 100 0 - 5.4-7.8 Violated in 0 structures by 0.00 A. Peak 5613 from cnoeabs.peaks (3.07, 7.49, 128.32 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HE2 LYS 86 - HD1 TRP 88 far 0 100 0 - 6.7-7.5 HE3 LYS 86 - HD1 TRP 88 far 0 100 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (7.49, 7.49, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 5620 from cnoeabs.peaks (7.20, 7.20, 120.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + HE3 TRP 88 OK 100 100 - 100 HE3 TRP 17 + HE3 TRP 17 OK 30 30 - 100 Peak 5621 from cnoeabs.peaks (6.53, 7.20, 120.15 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 22 - HE3 TRP 17 far 0 23 0 - 6.6-19.5 Violated in 0 structures by 0.00 A. Peak 5626 from cnoeabs.peaks (6.53, 6.53, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ3 TRP 88 OK 100 100 - 100 Peak 5631 from cnoeabs.peaks (6.53, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5632 from cnoeabs.peaks (6.83, 6.83, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HZ2 TRP 88 OK 100 100 - 100 Peak 5633 from cnoeabs.peaks (6.43, 6.83, 113.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5636 from cnoeabs.peaks (6.53, 6.43, 122.14 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5637 from cnoeabs.peaks (6.83, 6.43, 122.14 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (3.96, 7.14, 131.28 ppm; 5.04 A): 2 out of 7 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 99 99 100 100 2.5-3.1 3.7=100 HB3 SER 103 + QD PHE 106 OK 99 99 100 100 2.6-5.2 10145/2.5=88...(16) HA3 GLY 143 - QD PHE 106 far 0 94 0 - 7.0-12.6 HA LYS 48 - QE PHE 45 far 0 40 0 - 7.3-8.6 HA LYS 86 - QD PHE 106 far 0 61 0 - 8.1-9.4 HA2 GLY 143 - QD PHE 106 far 0 64 0 - 8.6-12.6 HD3 PRO 129 - QE PHE 45 far 0 31 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (2.95, 7.14, 131.28 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.99: * HB2 PHE 106 + QD PHE 106 OK 99 99 100 100 2.3-2.4 2.5=100 HE2 LYS 48 - QE PHE 45 far 2 42 5 - 5.5-8.8 HE3 LYS 48 - QE PHE 45 far 2 41 5 - 5.5-9.4 HB2 TYR 115 - QE PHE 45 far 0 42 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.12, 7.14, 131.28 ppm; 5.03 A): 1 out of 7 assignments used, quality = 0.99: * HB3 PHE 106 + QD PHE 106 OK 99 99 100 100 2.4-2.7 2.5=100 HD2 ARG 109 - QD PHE 106 far 5 96 5 - 5.4-7.6 HD3 ARG 145 - QD PHE 106 far 0 98 0 - 6.0-19.3 HA ALA 105 - QD PHE 106 far 0 92 0 - 6.5-6.7 HD2 ARG 145 - QD PHE 106 far 0 98 0 - 6.5-20.0 HA LEU 39 - QE PHE 45 far 0 30 0 - 8.4-10.1 HB2 TYR 70 - QE PHE 45 far 0 24 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (7.14, 7.14, 131.28 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QD PHE 106 + QD PHE 106 OK 99 99 - 100 QE PHE 45 + QE PHE 45 OK 29 29 - 100 Peak 5643 from cnoeabs.peaks (7.28, 7.14, 131.28 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 106 + QD PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 115 - QE PHE 45 far 0 26 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 5645 from cnoeabs.peaks (7.14, 7.28, 131.68 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5646 from cnoeabs.peaks (7.28, 7.28, 131.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE PHE 106 + QE PHE 106 OK 99 99 - 100 Peak 5648 from cnoeabs.peaks (7.14, 7.24, 130.21 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.93: * QD PHE 106 + HZ PHE 106 OK 93 93 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 5649 from cnoeabs.peaks (7.28, 7.24, 130.21 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.93: * QE PHE 106 + HZ PHE 106 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5650 from cnoeabs.peaks (7.24, 7.24, 130.21 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HZ PHE 106 + HZ PHE 106 OK 93 93 - 100 Peak 5651 from cnoeabs.peaks (3.91, 6.93, 133.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 3.0-3.3 3.7=100 HA LYS 86 - QD TYR 112 far 0 81 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 5652 from cnoeabs.peaks (3.25, 6.93, 133.83 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 5653 from cnoeabs.peaks (3.41, 6.93, 133.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + QD TYR 112 OK 100 100 100 100 2.4-2.6 2.7=100 HA THR 74 - QD TYR 112 far 10 98 10 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 5656 from cnoeabs.peaks (6.93, 6.77, 118.24 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.70: * QD TYR 112 + QE TYR 112 OK 70 70 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5657 from cnoeabs.peaks (6.77, 6.77, 118.24 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: * QE TYR 112 + QE TYR 112 OK 55 55 - 100 Peak 5658 from cnoeabs.peaks (4.50, 7.31, 132.50 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 2.3-3.3 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 5659 from cnoeabs.peaks (2.95, 7.31, 132.50 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 MET 46 + QD TYR 115 OK 57 57 100 100 5.0-6.7 4.2/8170=98, 3.0/4725=81...(7) HB2 PHE 43 + QD TYR 115 OK 25 100 35 72 6.6-8.7 ~4569=27, ~5569=27...(6) HB3 ASP 16 - QD TYR 115 far 0 99 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 5661 from cnoeabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 5662 from cnoeabs.peaks (7.16, 7.31, 132.50 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD TYR 115 far 0 92 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 5663 from cnoeabs.peaks (7.31, 7.16, 118.50 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 67 - QE TYR 115 far 0 91 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (7.16, 7.16, 118.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 5665 from cnoeabs.peaks (4.75, 7.14, 133.16 ppm; 6.16 A): 2 out of 4 assignments used, quality = 0.99: * HA TYR 117 + QD TYR 117 OK 97 97 100 100 1.9-2.4 3.7=100 HA LEU 116 + QD TYR 117 OK 75 77 100 98 5.9-6.5 3.6/7459=79, 3909/2.7=33...(8) HA SER 127 - QD TYR 117 far 0 55 0 - 8.6-9.7 HA THR 51 - QD TYR 117 far 0 63 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5666 from cnoeabs.peaks (3.45, 7.14, 133.16 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: * HB2 TYR 117 + QD TYR 117 OK 97 97 100 100 2.3-2.5 2.7=100 Violated in 0 structures by 0.00 A. Peak 5667 from cnoeabs.peaks (3.22, 7.14, 133.16 ppm; 6.18 A): 1 out of 3 assignments used, quality = 0.97: * HB3 TYR 117 + QD TYR 117 OK 97 97 100 100 2.6-2.8 2.7=100 HG3 MET 46 - QD TYR 117 far 0 97 0 - 9.3-10.8 HA VAL 73 - QD TYR 117 far 0 57 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (7.14, 7.14, 133.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * QD TYR 117 + QD TYR 117 OK 96 96 - 100 Peak 5669 from cnoeabs.peaks (6.56, 7.14, 133.16 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.97: * QE TYR 117 + QD TYR 117 OK 97 97 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.14, 6.56, 118.44 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: * QD TYR 117 + QE TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 far 0 84 0 - 7.7-8.6 QE TYR 115 - QE TYR 117 far 0 86 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 5671 from cnoeabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 5675 from cnoeabs.peaks (6.31, 6.31, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 5676 from cnoeabs.peaks (6.24, 6.31, 132.38 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 38 + QD TYR 119 OK 79 84 100 93 3.3-4.4 9400/11087=61...(9) QE PHE 38 + QD TYR 119 OK 53 65 100 82 2.8-4.3 8159/8160=23...(12) Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (6.31, 6.24, 117.38 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 8001 from cnoeabs.peaks (2.42, 3.58, 50.40 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.85: HG2 MET 11 + HD2 PRO 12 OK 85 85 100 100 1.9-4.8 10666/2.3=91, 3.9/48=90...(21) HG3 GLN 25 - HD2 PRO 12 far 0 83 0 - 8.1-20.3 Violated in 0 structures by 0.00 A. Peak 8003 from cnoeabs.peaks (2.52, 4.33, 63.12 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.98: HB2 ASP 13 + HA PRO 12 OK 98 98 100 100 4.9-5.4 6011/6003=94, 10951=94...(4) Violated in 1 structures by 0.01 A. Peak 8005 from cnoeabs.peaks (1.96, 4.49, 53.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 61 + HA ASP 13 OK 100 100 100 100 2.0-3.7 8005=90, 1.8/8006=65...(13) HB3 MET 11 - HA ASP 13 far 0 100 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8006 from cnoeabs.peaks (2.09, 4.49, 53.68 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.90: HB3 LYS 61 + HA ASP 13 OK 90 90 100 100 3.4-4.5 1.8/8005=84, 9855=57...(13) HB3 GLN 62 - HA ASP 13 far 0 81 0 - 6.9-9.8 HB3 GLN 25 - HA ASP 13 far 0 99 0 - 9.9-14.1 Violated in 3 structures by 0.02 A. Peak 8007 from cnoeabs.peaks (1.96, 2.52, 40.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 61 + HB2 ASP 13 OK 100 100 100 100 2.0-4.9 8005/3.0=81, ~8006=53...(14) HB3 MET 11 - HB2 ASP 13 far 15 100 15 - 4.7-7.9 Violated in 4 structures by 0.02 A. Peak 8008 from cnoeabs.peaks (1.61, 2.52, 40.83 ppm; 5.36 A increased from 4.52 A): 2 out of 2 assignments used, quality = 0.99: HD2 LYS 61 + HB2 ASP 13 OK 91 92 100 99 2.4-5.8 3.6/8007=72, 9857/3.0=35...(13) HD3 LYS 61 + HB2 ASP 13 OK 86 92 95 99 2.5-6.3 3.6/8007=72, 9857/3.0=34...(13) Violated in 0 structures by 0.00 A. Peak 8009 from cnoeabs.peaks (3.65, 1.81, 32.13 ppm; 4.86 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 12 + HB2 MET 11 OK 99 99 100 100 3.4-4.9 4.8=100 Violated in 1 structures by 0.00 A. Peak 8010 from cnoeabs.peaks (3.59, 1.81, 32.13 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 12 + HB2 MET 11 OK 99 99 100 100 2.0-4.1 48/3.0=84, 4.8=80...(22) Violated in 0 structures by 0.00 A. Peak 8011 from cnoeabs.peaks (3.64, 1.96, 32.13 ppm; 5.17 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 12 + HB3 MET 11 OK 99 99 100 100 3.9-5.0 4.8=100 HA LYS 61 - HB3 MET 11 far 0 81 0 - 7.5-11.0 HA THR 92 - HB3 PRO 98 far 0 78 0 - 9.0-9.7 HA LYS 61 - HB3 PRO 98 far 0 64 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8012 from cnoeabs.peaks (3.59, 1.96, 32.13 ppm; 4.35 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.92: HD2 PRO 12 + HB3 MET 11 OK 92 92 100 100 2.9-4.2 4.8=76, 8010/1.8=75...(21) HA LYS 61 - HB3 MET 11 far 0 68 0 - 7.5-11.0 HA2 GLY 31 - HB2 LYS 34 far 0 86 0 - 9.3-10.0 HA LYS 61 - HB3 PRO 98 far 0 53 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8014 from cnoeabs.peaks (3.59, 2.44, 31.73 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.95: HD2 PRO 12 + HG2 MET 11 OK 95 95 100 100 1.9-4.8 2.3/10666=74, 48/30=69...(21) HA LYS 61 - HG2 MET 11 far 0 63 0 - 7.6-10.9 HA2 GLY 31 - HG2 MET 68 far 0 87 0 - 8.6-9.6 HA2 GLY 31 - HB3 PRO 33 far 0 85 0 - 9.2-9.6 Violated in 1 structures by 0.01 A. Peak 8015 from cnoeabs.peaks (3.59, 2.37, 31.73 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 12 + HG3 MET 11 OK 99 99 100 100 3.5-4.7 8014/1.8=89, 48/16=89...(21) Violated in 0 structures by 0.00 A. Peak 8016 from cnoeabs.peaks (3.60, 2.00, 16.64 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.91: HD2 PRO 12 + QE MET 11 OK 89 89 100 100 1.9-3.1 1.8/8017=63...(18) HA LYS 61 + QE MET 11 OK 24 73 45 72 3.6-6.6 9772/10590=36, 3.0/44=26...(7) Violated in 0 structures by 0.00 A. Peak 8017 from cnoeabs.peaks (3.65, 2.00, 16.64 ppm; 4.70 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 12 + QE MET 11 OK 100 100 100 100 3.3-4.2 51/42=84, 3.0/11046=75...(19) HA LYS 61 + QE MET 11 OK 33 60 70 78 3.6-6.6 3.0/44=33, 9772/10590=22...(8) Violated in 0 structures by 0.00 A. Peak 8018 from cnoeabs.peaks (3.64, 2.37, 31.73 ppm; 6.55 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 12 + HG3 MET 11 OK 100 100 100 100 4.7-5.6 51/16=100, 1.8/8015=100...(27) HA LYS 61 - HG3 MET 11 far 0 71 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 8019 from cnoeabs.peaks (4.66, 1.92, 27.30 ppm; 4.54 A increased from 3.82 A): 2 out of 8 assignments used, quality = 1.00: HA MET 11 + HG2 PRO 12 OK 100 100 100 100 4.2-4.5 51/2.3=98, 48/2.3=96...(10) HA MET 11 + HG3 PRO 12 OK 100 100 100 100 4.3-4.6 51/2.3=98, 48/2.3=96...(10) HA GLN 62 - HG3 PRO 12 far 15 99 15 - 4.3-13.6 HA GLN 62 - HG2 PRO 12 far 10 100 10 - 3.2-12.0 HA LEU 87 - HG13 ILE 83 far 0 40 0 - 8.5-9.6 HA ARG 55 - HG2 PRO 52 far 0 53 0 - 8.8-11.6 HG1 THR 110 - HG13 ILE 83 far 0 47 0 - 8.9-10.5 HA ASN 139 - HG13 ILE 83 far 0 59 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 8021 from cnoeabs.peaks (1.93, 2.68, 40.83 ppm; 4.91 A): 3 out of 18 assignments used, quality = 0.89: HB2 LYS 61 + HB3 ASP 13 OK 60 71 85 100 3.5-5.9 8005/3.0=80, ~8006=57...(16) HB2 ARG 140 + HB2 ASP 137 OK 48 64 75 100 4.8-6.8 4712/3.0=79, ~4650=45...(19) HB ILE 136 + HB2 ASP 137 OK 45 47 95 100 4.2-5.7 7761/7767=73, ~9679=58...(16) HG2 PRO 12 - HB3 ASP 13 far 10 99 10 - 5.2-8.1 HB ILE 56 - HB3 ASP 16 far 3 59 5 - 4.7-12.4 HB3 LEU 69 - HB3 TYR 115 far 0 58 0 - 5.9-8.4 HG3 PRO 12 - HB3 ASP 13 far 0 98 0 - 6.7-8.1 HB2 GLN 62 - HB3 ASP 16 far 0 84 0 - 6.9-14.4 HB2 LYS 61 - HB3 ASP 16 far 0 55 0 - 7.1-12.7 HB2 GLN 62 - HB3 ASP 13 far 0 99 0 - 7.3-10.4 HB2 PRO 118 - HB3 TYR 115 far 0 89 0 - 8.6-10.3 HG2 PRO 12 - HB3 ASP 16 far 0 84 0 - 8.6-13.6 HB3 PRO 52 - HB3 TYR 115 far 0 94 0 - 8.7-11.9 HB ILE 56 - HB3 TYR 115 far 0 67 0 - 8.9-10.2 HG3 PRO 12 - HB3 ASP 16 far 0 82 0 - 9.0-14.3 HB3 LEU 132 - HB2 ASP 137 far 0 62 0 - 9.2-10.7 HB2 MET 59 - HB3 ASP 13 far 0 95 0 - 9.3-14.7 HG2 PRO 52 - HB3 TYR 115 far 0 93 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (1.62, 2.68, 40.83 ppm; 5.49 A): 3 out of 17 assignments used, quality = 0.85: HB2 LYS 114 + HB3 TYR 115 OK 55 55 100 100 4.5-5.2 4.6/7430=77, ~10260=73...(17) HD3 LYS 61 + HB3 ASP 13 OK 45 60 75 99 2.6-7.3 3.6/8021=45, 8008/1.8=35...(15) HD2 LYS 61 + HB3 ASP 13 OK 39 60 65 99 2.6-7.0 3.6/8021=45, 8008/1.8=37...(15) HG2 ARG 141 - HB2 ASP 137 far 5 53 10 - 5.0-9.2 HD2 LYS 24 - HB3 ASP 16 far 4 84 5 - 3.2-20.6 HD3 LYS 61 - HB3 ASP 16 far 0 46 0 - 7.0-15.7 HB3 LEU 64 - HB3 TYR 115 far 0 93 0 - 7.4-9.8 HB2 PRO 57 - HB3 TYR 115 far 0 58 0 - 7.7-9.7 HD2 LYS 61 - HB3 ASP 16 far 0 46 0 - 8.6-15.1 HB2 LEU 79 - HB3 TYR 115 far 0 58 0 - 8.8-10.6 HG2 ARG 144 - HB2 ASP 137 far 0 47 0 - 9.1-18.3 HB3 LEU 26 - HB3 ASP 16 far 0 77 0 - 9.2-19.3 HG3 ARG 144 - HB2 ASP 137 far 0 64 0 - 9.4-19.0 HG LEU 108 - HB3 TYR 115 far 0 83 0 - 9.6-13.2 HB3 LEU 26 - HB3 TYR 115 far 0 86 0 - 9.6-10.6 HB2 PRO 57 - HB3 ASP 16 far 0 50 0 - 9.7-15.8 HG3 ARG 49 - HB3 TYR 115 far 0 92 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 8023 from cnoeabs.peaks (1.45, 2.68, 40.83 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 66 + HB3 TYR 115 OK 94 94 100 100 4.1-5.1 3.1/9858=99, ~9898=89...(25) HB3 LYS 114 + HB3 TYR 115 OK 92 92 100 100 5.4-6.2 10260/2.5=99...(16) Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (0.59, 2.68, 40.83 ppm; 6.50 A): 2 out of 8 assignments used, quality = 0.87: QD1 LEU 66 + HB3 TYR 115 OK 78 78 100 100 1.9-3.9 9368/7430=92...(25) QG2 ILE 58 + HB3 ASP 13 OK 39 90 95 46 3.3-7.5 8331/8021=44 QD1 ILE 56 - HB3 TYR 115 poor 17 94 25 70 5.2-8.4 9357/4.5=37, 4729/2.5=23...(5) QD2 LEU 79 - HB3 TYR 115 poor 12 62 65 29 6.6-8.4 10300/9386=28 QD1 ILE 56 - HB3 ASP 16 poor 7 86 25 33 5.2-12.8 8261/10822=28, 9869/9364=5 QG2 ILE 58 - HB3 ASP 16 lone 5 73 45 14 5.4-8.2 8272/9364=10, ~2794=3 QD1 LEU 132 - HB2 ASP 137 far 0 63 0 - 7.3-8.4 QD1 LEU 132 - HB3 TYR 115 far 0 92 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 8025 from cnoeabs.peaks (1.28, 3.75, 45.33 ppm; 4.60 A increased from 4.09 A): 4 out of 10 assignments used, quality = 0.99: HG13 ILE 58 + HA3 GLY 15 OK 91 93 100 97 2.0-4.6 2.1/8285=38, 3.2/8280=36...(18) HG13 ILE 58 + HA2 GLY 15 OK 63 93 70 98 2.2-5.9 2.1/8285=39, 3.2/8280=34...(18) HG12 ILE 58 + HA3 GLY 15 OK 57 98 60 97 3.0-6.1 2.1/8285=38, 3.2/8280=36...(17) HG12 ILE 58 + HA2 GLY 15 OK 38 98 40 97 2.0-7.5 2.1/8285=39, 3.2/8280=34...(17) HG2 LYS 61 - HA3 GLY 15 far 5 96 5 - 5.0-10.4 HG3 LYS 61 - HA3 GLY 15 far 4 89 5 - 3.9-11.7 HG3 LYS 61 - HA2 GLY 15 far 4 88 5 - 5.2-11.2 HG2 LYS 61 - HA2 GLY 15 far 0 96 0 - 5.8-10.9 HG3 LYS 24 - HA3 GLY 15 far 0 63 0 - 8.5-15.8 HG3 LYS 24 - HA2 GLY 15 far 0 62 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 8026 from cnoeabs.peaks (0.56, 3.75, 45.33 ppm; 4.01 A increased from 3.78 A): 4 out of 5 assignments used, quality = 1.00: QD1 ILE 58 + HA3 GLY 15 OK 89 100 95 94 1.9-4.8 8285=37, 8285/1.8=33...(15) QD1 ILE 58 + HA2 GLY 15 OK 89 100 95 94 2.7-5.2 8285=39, 8285/1.8=34...(15) QG2 ILE 58 + HA3 GLY 15 OK 68 85 90 89 1.9-5.3 8280=37, 8280/1.8=27...(13) QG2 ILE 58 + HA2 GLY 15 OK 68 84 90 89 2.6-5.4 8280=34, 8280/1.8=29...(13) QD1 LEU 66 - HA3 GLY 15 far 0 89 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 8029 from cnoeabs.peaks (3.93, 3.75, 45.33 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 60 - HA3 GLY 15 far 0 76 0 - 6.7-11.6 HA ALA 60 - HA2 GLY 15 far 0 76 0 - 8.2-12.1 Violated in 20 structures by 5.03 A. Peak 8041 from cnoeabs.peaks (9.99, 7.05, 125.96 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8042 from cnoeabs.peaks (9.98, 7.29, 114.28 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8044 from cnoeabs.peaks (1.05, 3.79, 62.02 ppm; 5.15 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.85: HG2 ARG 35 + HA TYR 27 OK 62 73 100 85 2.7-5.2 8111/8046=51...(10) QD2 LEU 26 + HA TYR 27 OK 59 60 100 99 5.3-5.7 8111/8046=40, 276/4.9=29...(24) Violated in 0 structures by 0.00 A. Peak 8045 from cnoeabs.peaks (0.95, 3.79, 62.02 ppm; 5.60 A increased from 4.48 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HA TYR 27 OK 95 97 100 97 4.4-5.4 8060/4.9=73...(13) HG3 ARG 35 + HA TYR 27 OK 88 98 100 90 3.4-5.8 1.8/8044=66...(9) HB2 LEU 39 + HA TYR 27 OK 56 60 95 99 4.9-6.2 3.2/8046=95...(12) QG2 VAL 63 - HA TYR 27 far 0 71 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 8046 from cnoeabs.peaks (0.03, 3.79, 62.02 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.93: * QD1 LEU 39 + HA TYR 27 OK 93 99 100 94 3.1-3.7 8116=67, 10872/4.9=17...(18) Violated in 1 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (2.95, 2.45, 36.00 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.82: HB3 TYR 27 + HG3 GLU 28 OK 82 85 100 96 3.7-4.7 8050/1.8=62, 4.7/6112=49...(8) HB2 ASP 30 - HG3 GLU 28 far 0 63 0 - 9.4-10.5 Violated in 1 structures by 0.01 A. Peak 8050 from cnoeabs.peaks (2.96, 2.22, 36.00 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.97: HB3 TYR 27 + HG2 GLU 28 OK 97 97 100 99 3.7-5.1 8049/1.8=86, 4.7/325=59...(8) HB2 ASP 30 - HG2 GLU 28 far 0 85 0 - 7.9-9.2 HB3 TYR 27 - HG2 GLU 37 far 0 78 0 - 8.5-11.4 HB3 PHE 67 - HG2 GLU 37 far 0 81 0 - 8.7-11.7 HB2 ASP 30 - HG2 GLU 37 far 0 65 0 - 9.4-12.7 HB3 PHE 67 - HG2 GLU 28 far 0 99 0 - 9.6-10.5 Violated in 1 structures by 0.01 A. Peak 8051 from cnoeabs.peaks (3.04, 2.22, 36.00 ppm; 5.10 A): 3 out of 12 assignments used, quality = 0.96: HB2 TYR 27 + HG2 GLU 28 OK 78 78 100 99 3.4-5.3 1.8/8050=84, ~8049=72...(5) HE3 LYS 36 + HG2 GLU 37 OK 56 57 100 99 2.0-5.6 3.0/10800=86...(13) HE2 LYS 36 + HG2 GLU 37 OK 55 59 95 99 3.5-6.5 3.0/10800=86...(13) HD3 ARG 35 - HG2 GLU 28 poor 20 78 25 - 4.9-9.0 HE2 LYS 34 - HG2 GLU 37 far 3 69 5 - 5.2-10.2 HD3 ARG 35 - HG2 GLU 37 far 0 59 0 - 6.3-10.2 HE3 LYS 34 - HG2 GLU 37 far 0 61 0 - 6.7-9.8 HE2 LYS 36 - HG2 GLU 28 far 0 78 0 - 7.0-12.1 HB2 PHE 67 - HG2 GLU 37 far 0 83 0 - 7.4-10.3 HE3 LYS 36 - HG2 GLU 28 far 0 76 0 - 8.3-12.6 HB3 ASP 65 - HG2 GLU 28 far 0 100 0 - 9.8-12.6 HB2 TYR 27 - HG2 GLU 37 far 0 59 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 8052 from cnoeabs.peaks (4.04, 2.22, 29.57 ppm; 4.49 A increased from 4.23 A): 2 out of 2 assignments used, quality = 0.95: HA GLN 25 + HB2 GLU 28 OK 94 100 100 94 2.9-4.7 10860/1.8=66...(7) HA LYS 24 + HB2 GLU 28 OK 24 85 45 62 4.4-7.1 8053/3.0=28, 9776/1.8=16...(5) Violated in 1 structures by 0.01 A. Peak 8053 from cnoeabs.peaks (4.04, 2.45, 36.00 ppm; 5.24 A increased from 4.41 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 25 + HG3 GLU 28 OK 99 100 100 99 4.0-5.2 11460/6112=73...(8) HA LYS 24 + HG3 GLU 28 OK 84 85 100 99 3.9-5.2 4.0/8054=68...(9) Violated in 0 structures by 0.00 A. Peak 8054 from cnoeabs.peaks (1.42, 2.45, 36.00 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.96: HG2 LYS 24 + HG3 GLU 28 OK 96 97 100 99 1.9-4.1 1.8/10862=70, 10893=70...(12) HB2 ARG 35 - HG3 GLU 28 far 0 87 0 - 7.0-10.6 HG2 LYS 36 - HG3 GLU 28 far 0 97 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 8058 from cnoeabs.peaks (4.55, 0.91, 23.00 ppm; 5.34 A increased from 4.50 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 28 + QD2 LEU 29 OK 100 100 100 100 5.0-5.3 10541=99, 3.6/6125=89...(7) HA LEU 97 - QD2 LEU 29 far 0 100 0 - 8.2-8.7 HA MET 59 - QD2 LEU 29 far 0 95 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8060 from cnoeabs.peaks (4.07, 0.96, 25.10 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 26 + QD1 LEU 29 OK 99 100 100 99 2.0-2.9 9769/2.1=58, 268/8075=44...(24) HA GLN 25 - QD1 LEU 29 far 0 60 0 - 5.7-6.4 HA LYS 24 - QD1 LEU 29 far 0 96 0 - 7.4-8.3 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 8.3-9.1 HD2 PRO 33 - QD1 LEU 29 far 0 83 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8061 from cnoeabs.peaks (3.83, 0.96, 25.10 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 29 OK 98 100 100 98 4.0-4.9 2.8/8070=72, ~8380=52...(13) HA MET 68 + QD1 LEU 29 OK 90 92 100 98 4.4-5.2 3.0/9779=74...(9) HA LEU 72 - QD1 LEU 29 far 0 78 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8062 from cnoeabs.peaks (4.35, 0.96, 25.10 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 65 + QD1 LEU 29 OK 99 100 100 100 1.8-2.2 3.0/8065=55, 8387=53...(22) HA TYR 70 - QD1 LEU 29 far 0 73 0 - 7.8-8.6 HA ASN 96 - QD1 LEU 29 far 0 65 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8063 from cnoeabs.peaks (3.03, 0.96, 25.10 ppm; 3.70 A): 2 out of 7 assignments used, quality = 0.99: HB3 ASP 65 + QD1 LEU 29 OK 94 95 100 100 1.8-3.8 1.8/8065=81, 3.0/8062=59...(24) HB2 PHE 67 + QD1 LEU 29 OK 81 95 100 86 2.2-3.0 ~10536=32, 3.7/8407=23...(17) HD3 ARG 35 - QD1 LEU 29 poor 15 95 25 62 3.3-6.7 3.8/607=13, 8057/379=11...(12) HE2 LYS 36 - QD1 LEU 29 far 0 95 0 - 9.5-10.7 HE3 LYS 36 - QD1 LEU 29 far 0 93 0 - 9.6-10.9 HE3 LYS 34 - QD1 LEU 29 far 0 57 0 - 9.7-11.3 HE2 LYS 34 - QD1 LEU 29 far 0 68 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8065 from cnoeabs.peaks (2.47, 0.96, 25.10 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + QD1 LEU 29 OK 99 100 100 100 1.8-3.4 8381=60, 8066/2.1=55...(17) HG3 GLU 28 - QD1 LEU 29 far 0 93 0 - 7.5-8.3 Violated in 1 structures by 0.00 A. Peak 8066 from cnoeabs.peaks (2.42, 0.91, 23.00 ppm; 3.43 A): 2 out of 5 assignments used, quality = 0.92: HG3 GLN 25 + QD2 LEU 29 OK 83 90 100 92 2.0-3.6 3.5/8073=38...(19) HG2 GLN 25 + QD2 LEU 29 OK 51 57 100 90 2.4-4.0 3.5/8073=38...(16) HG2 MET 68 - QD2 LEU 29 far 5 95 5 - 3.9-4.7 HG3 MET 59 - QD2 LEU 29 far 0 57 0 - 7.3-10.6 HG2 MET 11 - QD2 LEU 29 far 0 76 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 8067 from cnoeabs.peaks (2.76, 0.91, 23.00 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASN 96 - QD2 LEU 29 lone 6 68 100 9 5.7-6.3 9079/10842=7 HG3 GLN 111 - QD2 LEU 29 far 0 90 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 8068 from cnoeabs.peaks (3.04, 0.91, 23.00 ppm; 4.60 A): 2 out of 6 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 29 OK 100 100 100 100 2.0-4.0 1.8/8066=94, 8383=77...(25) HB2 PHE 67 + QD2 LEU 29 OK 43 100 45 96 4.9-5.6 1.8/10536=73...(11) HD3 ARG 35 - QD2 LEU 29 far 7 73 10 - 5.0-7.1 HB3 ASP 30 - QD2 LEU 29 far 0 63 0 - 5.5-5.9 HB2 TYR 27 - QD2 LEU 29 far 0 83 0 - 5.7-6.2 HE2 LYS 36 - QD2 LEU 29 far 0 73 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8070 from cnoeabs.peaks (7.66, 0.96, 25.10 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.78: H LEU 66 + QD1 LEU 29 OK 78 78 100 100 2.2-2.9 3.6/8062=71...(16) H LEU 97 - QD1 LEU 29 far 0 98 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 8071 from cnoeabs.peaks (8.56, 0.96, 25.10 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: H ASP 40 - QD1 LEU 29 far 0 89 0 - 6.5-6.8 H LEU 72 - QD1 LEU 29 far 0 96 0 - 7.3-8.2 Violated in 20 structures by 1.70 A. Peak 8072 from cnoeabs.peaks (9.19, 0.96, 25.10 ppm; 4.38 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.99: H ASP 65 + QD1 LEU 29 OK 99 100 100 99 4.2-4.7 3.0/8062=79...(9) H TYR 112 - QD1 LEU 29 far 0 100 0 - 9.6-10.3 Violated in 2 structures by 0.02 A. Peak 8073 from cnoeabs.peaks (7.50, 0.91, 23.00 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 25 + QD2 LEU 29 OK 98 100 100 98 1.8-3.6 1.7/10936=49, 10935=48...(15) HE22 GLN 62 - QD2 LEU 29 far 0 76 0 - 4.9-5.8 H TYR 70 - QD2 LEU 29 far 0 99 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 8074 from cnoeabs.peaks (1.15, 0.91, 23.00 ppm; 4.13 A increased from 3.30 A): 1 out of 5 assignments used, quality = 0.71: QD1 LEU 26 + QD2 LEU 29 OK 71 71 100 100 3.8-4.1 8075/2.1=85...(22) HG LEU 64 - QD2 LEU 29 far 0 90 0 - 5.3-6.1 QD1 LEU 69 - QD2 LEU 29 far 0 96 0 - 6.2-6.5 QG2 THR 18 - QD2 LEU 29 far 0 92 0 - 7.7-14.4 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8075 from cnoeabs.peaks (1.17, 0.96, 25.10 ppm; 3.52 A increased from 3.13 A): 1 out of 6 assignments used, quality = 0.98: QD1 LEU 26 + QD1 LEU 29 OK 98 99 100 99 2.8-3.5 268/8060=46, 8074/2.1=41...(31) QD1 LEU 69 - QD1 LEU 29 far 0 100 0 - 5.4-5.9 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 6.8-8.1 QG2 THR 92 - QD1 LEU 29 far 0 89 0 - 8.2-8.8 HB2 LEU 72 - QD1 LEU 29 far 0 100 0 - 9.4-10.1 HB3 LEU 108 - QD1 LEU 29 far 0 92 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8083 from cnoeabs.peaks (8.26, 4.09, 51.07 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: H ASP 32 + HD3 PRO 33 OK 100 100 100 100 4.9-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 8084 from cnoeabs.peaks (8.26, 4.05, 51.07 ppm; 4.91 A increased from 4.62 A): 1 out of 1 assignment used, quality = 1.00: H ASP 32 + HD2 PRO 33 OK 100 100 100 100 4.8-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 8089 from cnoeabs.peaks (4.07, 2.69, 42.22 ppm; 4.80 A): 3 out of 3 assignments used, quality = 0.99: HD2 PRO 33 + HB2 ASP 32 OK 83 83 100 100 2.5-3.9 4.8=100 HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 3.9-4.8 4.8=100 HA LYS 34 + HB2 ASP 32 OK 73 100 75 98 4.8-6.5 3.0/10820=60...(9) Violated in 0 structures by 0.00 A. Peak 8090 from cnoeabs.peaks (4.08, 2.89, 42.22 ppm; 4.75 A): 3 out of 3 assignments used, quality = 0.98: HD3 PRO 33 + HB3 ASP 32 OK 89 89 100 100 4.1-5.0 4.8=97, 425/3.0=76...(20) HD2 PRO 33 + HB3 ASP 32 OK 71 71 100 100 2.8-4.1 4.8=97, ~425=64, ~424=64...(20) HA LYS 34 + HB3 ASP 32 OK 24 100 25 98 4.8-6.6 3.0/10819=64, ~8092=46...(8) Violated in 0 structures by 0.00 A. Peak 8098 from cnoeabs.peaks (6.96, 1.96, 31.79 ppm; 5.67 A increased from 4.78 A): 2 out of 4 assignments used, quality = 0.55: QD PHE 38 + HB2 LYS 34 OK 40 100 100 40 4.9-5.7 ~807=16, ~798=16...(4) HD2 HIS 10 + HB3 MET 11 OK 26 68 90 42 2.4-6.5 10966/1.8=36, 4.0/502=6 QD TYR 112 - HB3 ARG 124 far 0 28 0 - 9.0-9.9 QD PHE 38 - HB3 ARG 124 far 0 57 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8099 from cnoeabs.peaks (6.97, 1.79, 28.37 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 67 - HD3 LYS 34 far 0 76 0 - 5.1-7.2 HZ PHE 67 - HD2 LYS 34 far 0 76 0 - 6.3-7.6 QD PHE 38 - HD3 LYS 34 far 0 96 0 - 6.8-8.6 QD PHE 38 - HD2 LYS 34 far 0 96 0 - 7.5-8.7 Violated in 20 structures by 1.36 A. Peak 8100 from cnoeabs.peaks (0.04, 2.06, 58.74 ppm; 5.71 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 39 + HA ARG 35 OK 90 90 100 100 3.3-4.5 4.3/6252=72, 8111/3.9=65...(27) Violated in 0 structures by 0.00 A. Peak 8101 from cnoeabs.peaks (6.71, 3.87, 59.28 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.94: * QE TYR 27 + HA LYS 36 OK 94 95 100 100 2.7-4.3 4789=64, 9779/3.8=63...(22) HZ PHE 43 - HA LYS 36 far 0 99 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 8104 from cnoeabs.peaks (0.01, 3.87, 59.28 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 39 + HA LYS 36 OK 99 99 100 99 3.3-4.1 9790=65, 6267/6253=47...(22) Violated in 0 structures by 0.00 A. Peak 8108 from cnoeabs.peaks (6.84, 2.73, 39.31 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.86: QD PHE 67 + HB2 PHE 38 OK 86 87 100 99 1.9-2.5 2.2/9810=68, 8107/3.2=61...(11) QD PHE 67 - HB3 TYR 70 far 0 57 0 - 5.5-6.4 HZ2 TRP 88 - HB3 TYR 70 far 0 62 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8109 from cnoeabs.peaks (7.07, 3.32, 39.31 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 67 + HB3 PHE 38 OK 97 99 100 98 2.4-4.3 9810/1.8=79, ~8108=63...(7) QD TYR 70 - HB3 PHE 38 far 0 90 0 - 6.3-7.2 H MET 68 - HB3 PHE 38 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8111 from cnoeabs.peaks (1.05, 0.02, 26.33 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.94: QD2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 2.1-3.1 8121/2.1=84, 2.1/8113=68...(31) HG2 ARG 35 + QD1 LEU 39 OK 71 90 80 98 2.3-4.8 10759/6267=39...(30) QG2 VAL 53 - QD1 LEU 39 far 0 100 0 - 6.2-7.7 HB2 LEU 116 - QD1 LEU 39 far 0 87 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8112 from cnoeabs.peaks (1.20, 0.02, 26.33 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 26 + QD1 LEU 39 OK 89 89 100 100 2.0-2.6 2.1/8113=86...(32) HG12 ILE 56 - QD1 LEU 39 far 0 100 0 - 5.6-7.5 HG13 ILE 56 - QD1 LEU 39 far 0 100 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 8113 from cnoeabs.peaks (1.69, 0.02, 26.33 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 26 + QD1 LEU 39 OK 100 100 100 100 3.8-4.2 10915=92, 2.1/10574=72...(25) HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 7.1-7.7 HB2 MET 68 - QD1 LEU 39 far 0 68 0 - 7.4-7.8 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 8.1-8.6 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 8.5-9.0 Violated in 3 structures by 0.01 A. Peak 8114 from cnoeabs.peaks (2.09, 0.02, 26.33 ppm; 6.09 A): 3 out of 6 assignments used, quality = 1.00: HB3 LYS 36 + QD1 LEU 39 OK 100 100 100 100 5.1-5.9 3.0/8104=94...(21) HB2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 3.2-3.7 1.8/10905=97...(24) HB3 GLN 25 + QD1 LEU 39 OK 52 100 65 80 6.0-7.5 4.6/10869=41...(6) HB VAL 53 - QD1 LEU 39 far 0 100 0 - 7.7-8.7 HG2 PRO 33 - QD1 LEU 39 far 0 99 0 - 9.8-10.7 HB3 GLN 62 - QD1 LEU 39 far 0 71 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8115 from cnoeabs.peaks (3.04, 0.02, 26.33 ppm; 5.17 A): 4 out of 9 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 39 OK 100 100 100 100 2.3-2.8 ~8118=69, ~8128=54...(26) HB3 ASP 65 + QD1 LEU 39 OK 86 100 90 96 4.4-6.3 10565/10574=52...(12) HB2 TYR 27 + QD1 LEU 39 OK 80 85 95 99 5.0-5.9 3.0/8046=90...(12) HD3 ARG 35 + QD1 LEU 39 OK 63 71 90 99 2.1-6.0 3.0/8111=76...(19) HB3 ASP 30 - QD1 LEU 39 far 0 65 0 - 6.1-6.9 HE2 LYS 36 - QD1 LEU 39 far 0 71 0 - 7.5-8.6 HE3 LYS 36 - QD1 LEU 39 far 0 68 0 - 8.2-8.9 HE3 LYS 34 - QD1 LEU 39 far 0 87 0 - 9.5-11.2 HE2 LYS 34 - QD1 LEU 39 far 0 93 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8116 from cnoeabs.peaks (3.80, 0.02, 26.33 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 27 + QD1 LEU 39 OK 98 99 100 100 3.1-3.7 8046=98, 4.9/10872=23...(19) HA LEU 66 - QD1 LEU 39 far 0 65 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 8117 from cnoeabs.peaks (3.84, 0.67, 22.21 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 66 + QD2 LEU 39 OK 96 96 100 100 3.9-4.1 3.0/11496=80...(22) HA MET 68 - QD2 LEU 39 far 0 99 0 - 6.0-6.1 HD2 PRO 118 - QD2 LEU 39 far 0 99 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8118 from cnoeabs.peaks (2.97, 0.67, 22.21 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.82: HB3 PHE 67 + QD2 LEU 39 OK 82 83 100 99 2.8-3.3 3.7/6652=66, 3.0/8128=64...(18) HB2 TYR 115 - QD2 LEU 39 far 0 81 0 - 5.4-6.2 HB2 ASP 30 - QD2 LEU 39 far 0 99 0 - 7.3-9.0 HB3 TYR 27 - QD2 LEU 39 far 0 100 0 - 7.5-8.6 HA VAL 71 - QD2 LEU 39 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (2.73, 0.67, 22.21 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HB2 PHE 38 + QD2 LEU 39 OK 100 100 100 100 4.0-4.5 6258/6268=99...(24) HB3 TYR 70 + QD2 LEU 39 OK 94 100 100 94 4.6-5.4 1932/8128=53...(12) HB3 PHE 43 + QD2 LEU 39 OK 90 93 100 97 6.6-7.1 5.8/8130=78, 4.5/8131=45...(6) HB3 ASP 40 + QD2 LEU 39 OK 78 78 100 100 6.6-6.9 3.3/10755=97, ~6279=75...(13) HB3 MET 46 - QD2 LEU 39 far 0 97 0 - 7.6-9.2 HB3 GLU 120 - QD2 LEU 39 far 0 99 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8120 from cnoeabs.peaks (2.04, 0.67, 22.21 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.81: HA ARG 35 + QD2 LEU 39 OK 81 81 100 100 4.4-4.8 6252/6268=76, ~10977=72...(28) HB2 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.6-8.6 HB3 GLU 37 - QD2 LEU 39 far 0 65 0 - 7.9-8.4 HB3 LYS 34 - QD2 LEU 39 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (1.06, 0.67, 22.21 ppm; 3.37 A increased from 3.18 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 26 + QD2 LEU 39 OK 92 92 100 100 3.1-3.4 10574/2.1=48, 10910=42...(33) HG2 ARG 35 - QD2 LEU 39 far 0 97 0 - 4.1-6.8 QG2 VAL 53 - QD2 LEU 39 far 0 99 0 - 5.1-6.4 HB2 LEU 116 - QD2 LEU 39 far 0 73 0 - 6.6-7.5 Violated in 1 structures by 0.00 A. Peak 8122 from cnoeabs.peaks (0.30, 0.67, 22.21 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 42 + QD2 LEU 39 OK 96 97 100 99 2.2-2.7 2.1/11439=53, 8156=46...(21) QD1 ILE 91 - QD2 LEU 39 far 0 68 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8125 from cnoeabs.peaks (6.72, 0.02, 26.33 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 43 + QD1 LEU 39 OK 100 100 100 100 2.8-3.5 8130/2.1=86, ~4745=67...(16) QE TYR 27 + QD1 LEU 39 OK 69 71 100 98 4.0-5.7 5.6/8046=54...(13) QE TYR 70 - QD1 LEU 39 far 0 95 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 8126 from cnoeabs.peaks (6.96, 0.02, 26.33 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 38 + QD1 LEU 39 OK 100 100 100 100 3.7-3.9 6260/6267=66...(19) QD PHE 23 - QD1 LEU 39 far 0 78 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 8127 from cnoeabs.peaks (7.22, 0.02, 26.33 ppm; 5.36 A): 2 out of 3 assignments used, quality = 0.98: QD TYR 27 + QD1 LEU 39 OK 86 87 100 99 3.1-4.8 3.7/8046=84, ~4791=41...(14) H GLU 37 + QD1 LEU 39 OK 84 100 85 99 5.4-6.2 3.6/8104=77...(10) QD PHE 45 - QD1 LEU 39 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 8128 from cnoeabs.peaks (4.18, 0.67, 22.21 ppm; 4.46 A): 1 out of 8 assignments used, quality = 0.90: HA PHE 67 + QD2 LEU 39 OK 90 90 100 100 2.1-2.5 2.8/6652=79, 3.0/8118=62...(27) HA PHE 38 - QD2 LEU 39 far 0 98 0 - 5.3-5.6 HA PHE 43 - QD2 LEU 39 far 0 83 0 - 6.1-6.6 HA LEU 64 - QD2 LEU 39 far 0 99 0 - 7.6-8.1 HB2 SER 44 - QD2 LEU 39 far 0 87 0 - 8.5-9.2 HG1 THR 74 - QD2 LEU 39 far 0 99 0 - 9.0-9.6 HB3 SER 44 - QD2 LEU 39 far 0 87 0 - 9.2-10.5 HA GLU 120 - QD2 LEU 39 far 0 92 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 8129 from cnoeabs.peaks (6.26, 0.67, 22.21 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 38 + QD2 LEU 39 OK 94 97 100 98 1.9-2.0 2.2/8129=44, 2.2/8131=40...(23) QE TYR 119 - QD2 LEU 39 far 0 90 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 8130 from cnoeabs.peaks (6.73, 0.67, 22.21 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.87: HZ PHE 43 + QD2 LEU 39 OK 87 92 100 95 2.4-3.2 10883/8121=48...(14) QE TYR 70 - QD2 LEU 39 far 0 73 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 8131 from cnoeabs.peaks (6.98, 0.67, 22.21 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 38 + QD2 LEU 39 OK 91 93 100 98 2.0-2.4 2.2/8129=58...(19) QE PHE 43 + QD2 LEU 39 OK 72 85 100 85 2.9-3.7 2.2/8130=43, 8131=25...(15) HZ PHE 67 - QD2 LEU 39 far 0 81 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8132 from cnoeabs.peaks (7.31, 0.67, 22.21 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.87: H PHE 67 + QD2 LEU 39 OK 87 87 100 100 1.8-2.1 6652=80, 2.8/8128=59...(22) QD TYR 115 - QD2 LEU 39 far 0 100 0 - 5.4-6.5 H ASP 30 - QD2 LEU 39 far 0 100 0 - 6.7-7.4 H ARG 35 - QD2 LEU 39 far 0 100 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 8133 from cnoeabs.peaks (7.33, 0.02, 26.33 ppm; 5.60 A): 3 out of 4 assignments used, quality = 0.99: H ARG 35 + QD1 LEU 39 OK 83 92 90 100 5.2-6.3 2.8/8100=72, 4.5/8111=68...(16) H ASP 30 + QD1 LEU 39 OK 79 87 100 91 4.9-5.6 4.8/11064=64...(8) QD PHE 43 + QD1 LEU 39 OK 73 73 100 100 5.2-5.6 ~4745=75, 2.2/4755=71...(16) QD TYR 115 - QD1 LEU 39 far 0 83 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (3.84, 1.77, 26.52 ppm; 4.11 A): 2 out of 9 assignments used, quality = 0.79: HA LYS 36 + HG LEU 39 OK 54 60 100 90 4.3-4.6 9790/2.1=35, ~11242=27...(16) HA LEU 72 + HG LEU 72 OK 54 54 100 100 3.6-3.7 3.7=100 HA MET 68 - HG LEU 72 far 0 57 0 - 6.1-6.5 HA MET 68 - HG LEU 95 far 0 68 0 - 6.6-6.8 HA LEU 66 - HG LEU 39 far 0 90 0 - 6.8-7.1 HA MET 68 - HG LEU 39 far 0 100 0 - 7.4-7.8 HA LEU 66 - HG LEU 95 far 0 56 0 - 7.6-8.0 HA LEU 72 - HG LEU 95 far 0 64 0 - 8.3-8.6 HA ALA 104 - HG LEU 95 far 0 68 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 8138 from cnoeabs.peaks (6.72, 4.42, 57.18 ppm; 4.93 A increased from 4.64 A): 2 out of 2 assignments used, quality = 0.82: HZ PHE 43 + HA ASP 40 OK 71 99 100 72 5.0-5.4 5.8/875=36, 3.8/873=23...(7) QE TYR 27 + HA ASP 40 OK 37 60 95 65 4.2-6.4 8137/2.9=25, 10816=22...(5) Violated in 0 structures by 0.00 A. Peak 8139 from cnoeabs.peaks (7.16, 2.82, 42.01 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 115 + HE3 LYS 114 OK 100 100 100 100 1.8-4.4 8140/1.8=76...(17) QD TYR 117 - HE3 LYS 114 far 0 97 0 - 5.9-9.3 QD PHE 106 - HE3 LYS 114 far 0 87 0 - 9.9-12.0 Violated in 4 structures by 0.03 A. Peak 8140 from cnoeabs.peaks (7.16, 2.76, 42.01 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 115 + HE2 LYS 114 OK 100 100 100 100 2.0-3.7 8139/1.8=75...(21) QD TYR 117 - HE2 LYS 114 far 0 97 0 - 7.5-8.9 QD PHE 106 - HE2 LYS 114 far 0 87 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 8143 from cnoeabs.peaks (1.00, 0.52, 22.80 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD1 LEU 42 OK 100 100 100 100 1.8-2.3 8143=99, 9392/2.1=66...(32) QD1 LEU 116 - QD1 LEU 42 far 0 92 0 - 4.0-4.5 HB2 LEU 39 - QD1 LEU 42 far 0 73 0 - 6.1-7.2 QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 6.5-6.9 QG2 THR 110 - QD1 LEU 42 far 0 63 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8145 from cnoeabs.peaks (1.43, 0.52, 22.80 ppm; 5.92 A): 1 out of 5 assignments used, quality = 0.89: HB3 LEU 66 + QD1 LEU 42 OK 89 89 100 100 4.4-5.0 8154/2.1=92, ~8405=77...(13) HB3 LYS 123 - QD1 LEU 42 far 0 89 0 - 6.9-8.4 HB3 LYS 114 - QD1 LEU 42 far 0 100 0 - 7.9-8.5 HG2 LYS 48 - QD1 LEU 42 far 0 93 0 - 8.1-10.9 HD2 LYS 114 - QD1 LEU 42 far 0 65 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 8147 from cnoeabs.peaks (2.40, 0.52, 22.80 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.93: QE MET 46 + QD1 LEU 42 OK 93 93 100 100 3.4-4.1 8147=100, 3.3/8151=47...(17) HG2 MET 46 - QD1 LEU 42 far 0 92 0 - 4.7-5.6 HB3 PRO 118 - QD1 LEU 42 far 0 92 0 - 5.7-6.8 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.3-9.0 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.5-9.8 HG3 GLU 37 - QD1 LEU 42 far 0 83 0 - 8.6-11.0 Violated in 1 structures by 0.00 A. Peak 8148 from cnoeabs.peaks (2.77, 0.52, 22.80 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.92: HB3 TYR 119 + QD1 LEU 42 OK 92 92 100 100 2.3-2.7 1.8/8149=76, 2.7/8160=72...(16) HB2 ASP 41 - QD1 LEU 42 far 0 100 0 - 5.7-7.2 HB3 PHE 43 - QD1 LEU 42 far 0 81 0 - 5.8-6.6 HB3 ASP 40 - QD1 LEU 42 far 0 95 0 - 8.2-8.3 HG3 MET 113 - QD1 LEU 42 far 0 87 0 - 8.3-9.9 HE2 LYS 114 - QD1 LEU 42 far 0 99 0 - 9.3-10.1 HG3 GLN 111 - QD1 LEU 42 far 0 95 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 8149 from cnoeabs.peaks (2.91, 0.52, 22.80 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: HB2 TYR 119 + QD1 LEU 42 OK 93 93 100 100 3.0-3.5 1.8/8148=88, 2.7/8160=81...(19) HD2 ARG 35 - QD1 LEU 42 far 0 100 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 8150 from cnoeabs.peaks (3.11, 0.52, 22.80 ppm; 4.70 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.73: HA TYR 119 + QD1 LEU 42 OK 73 73 100 100 3.9-4.6 2.8/9420=76, 8150=76...(16) HD3 ARG 49 - QD1 LEU 42 far 0 63 0 - 5.4-6.2 HA LEU 79 - QD1 LEU 42 far 0 87 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8151 from cnoeabs.peaks (3.19, 0.52, 22.80 ppm; 4.67 A increased from 4.39 A): 1 out of 3 assignments used, quality = 0.70: HG3 MET 46 + QD1 LEU 42 OK 70 71 100 100 3.5-4.5 3.3/8147=73...(14) HB3 TYR 117 - QD1 LEU 42 far 0 63 0 - 6.3-7.1 HD3 ARG 124 - QD1 LEU 42 far 0 65 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8152 from cnoeabs.peaks (3.16, 0.31, 25.30 ppm; 5.95 A): 2 out of 2 assignments used, quality = 0.99: HB2 TYR 70 + QD2 LEU 42 OK 92 93 100 99 5.1-5.7 9376/9392=76, 8152=67...(8) HA LEU 39 + QD2 LEU 42 OK 83 83 100 100 2.3-2.9 10692/9392=85...(13) Violated in 0 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (1.44, 0.31, 25.30 ppm; 5.21 A): 1 out of 6 assignments used, quality = 0.92: HB3 LEU 66 + QD2 LEU 42 OK 92 92 100 100 2.5-3.2 3.1/8405=90, 3.1/9893=84...(15) HB3 LYS 114 - QD2 LEU 42 far 0 100 0 - 7.5-8.6 HB3 LYS 123 - QD2 LEU 42 far 0 92 0 - 8.5-10.4 HG2 LYS 36 - QD2 LEU 42 far 0 71 0 - 9.3-11.2 HD2 LYS 114 - QD2 LEU 42 far 0 60 0 - 9.5-10.7 HG2 LYS 48 - QD2 LEU 42 far 0 96 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 8155 from cnoeabs.peaks (1.00, 0.31, 25.30 ppm; 3.51 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 100 100 100 100 1.7-1.8 10230=100, 9391/2.1=77...(23) QD1 LEU 116 + QD2 LEU 42 OK 92 92 100 100 3.4-3.9 2.1/9392=76, ~9391=42...(26) HB2 LEU 39 + QD2 LEU 42 OK 41 73 65 87 3.6-5.1 3.2/8122=43, ~11439=21...(15) QD2 LEU 69 - QD2 LEU 42 far 0 100 0 - 5.5-5.9 QG2 THR 110 - QD2 LEU 42 far 0 63 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (0.65, 0.31, 25.30 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 39 + QD2 LEU 42 OK 90 93 100 97 2.2-2.7 8122=56, 11439/2.1=33...(21) QD2 LEU 66 + QD2 LEU 42 OK 76 92 85 97 1.9-4.2 8405=71, 2.1/9893=51...(18) HB3 LEU 116 - QD2 LEU 42 far 0 71 0 - 4.2-4.5 QD2 LEU 64 - QD2 LEU 42 far 0 78 0 - 6.0-6.7 QD1 LEU 126 - QD2 LEU 42 far 0 90 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8157 from cnoeabs.peaks (4.19, 0.52, 22.80 ppm; 4.85 A): 1 out of 8 assignments used, quality = 0.97: HA PHE 43 + QD1 LEU 42 OK 97 97 100 100 4.0-4.8 8157=93, 2.8/6329=76...(24) HA PHE 67 - QD1 LEU 42 far 0 99 0 - 5.5-6.0 HA PHE 38 - QD1 LEU 42 far 0 85 0 - 5.6-6.3 HA GLU 120 - QD1 LEU 42 far 0 71 0 - 6.1-6.6 HB2 SER 44 - QD1 LEU 42 far 0 63 0 - 6.7-7.0 HB3 SER 44 - QD1 LEU 42 far 0 63 0 - 7.8-8.1 HG1 THR 74 - QD1 LEU 42 far 0 87 0 - 8.9-9.5 HA CYS 121 - QD1 LEU 42 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 8158 from cnoeabs.peaks (4.75, 0.52, 22.80 ppm; 6.16 A): 2 out of 2 assignments used, quality = 0.98: HA TYR 117 + QD1 LEU 42 OK 94 100 100 95 6.1-6.7 8158=80, 11099/11106=26...(8) HA LEU 116 + QD1 LEU 42 OK 71 71 100 100 2.5-3.1 3.9/8143=98...(13) Violated in 0 structures by 0.00 A. Peak 8159 from cnoeabs.peaks (6.26, 0.52, 22.80 ppm; 3.91 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 38 + QD1 LEU 42 OK 90 98 100 91 3.7-4.2 2.2/8159=30, ~8162=29...(14) QE TYR 119 + QD1 LEU 42 OK 86 87 100 99 3.1-3.5 2.2/8160=72, 8159=57...(12) Violated in 0 structures by 0.00 A. Peak 8160 from cnoeabs.peaks (6.32, 0.52, 22.80 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + QD1 LEU 42 OK 99 99 100 100 2.5-2.8 8160=87, 2.7/8148=56...(19) Violated in 0 structures by 0.00 A. Peak 8161 from cnoeabs.peaks (7.21, 0.52, 22.80 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 45 + QD1 LEU 42 OK 98 99 100 100 2.4-3.5 8161=80, 2.2/10738=53...(15) H GLU 37 - QD1 LEU 42 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8162 from cnoeabs.peaks (6.24, 0.31, 25.30 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.93: HZ PHE 38 + QD2 LEU 42 OK 89 90 100 98 3.4-4.2 9400/9392=69, 8162=46...(11) QE TYR 119 + QD2 LEU 42 OK 34 100 35 99 4.5-5.1 2.2/10735=55, ~8160=49...(12) Violated in 0 structures by 0.00 A. Peak 8163 from cnoeabs.peaks (7.00, 0.31, 25.30 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 43 + QD2 LEU 42 OK 99 100 100 99 1.9-3.1 11224=66, 6.2/6330=36...(13) HZ PHE 45 - QD2 LEU 42 far 0 99 0 - 7.0-8.9 HZ PHE 67 - QD2 LEU 42 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (6.26, 3.45, 57.70 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.83: QE TYR 119 + HA LEU 42 OK 83 87 100 96 2.8-3.6 2.2/8165=73, 8159/947=43...(6) QE PHE 38 - HA LEU 42 far 0 98 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (6.32, 3.45, 57.70 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HA LEU 42 OK 100 100 100 100 3.7-4.3 2.2/8164=76, 8160/947=76...(9) Violated in 0 structures by 0.00 A. Peak 8167 from cnoeabs.peaks (1.68, 4.16, 62.87 ppm; 6.18 A): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HB2 SER 44 OK 89 96 95 98 5.2-7.0 ~11499=58, ~9815=53...(8) HD3 LYS 48 + HB3 SER 44 OK 86 96 95 94 4.0-7.1 3.0/11499=73, ~10461=49...(8) HD2 LYS 48 + HB3 SER 44 OK 79 85 100 93 3.6-6.3 3.0/11499=73...(10) HD2 LYS 48 + HB2 SER 44 OK 74 85 90 97 4.8-6.9 ~11499=58, ~9815=53...(9) Violated in 0 structures by 0.00 A. Peak 8168 from cnoeabs.peaks (2.33, 4.16, 62.87 ppm; 5.61 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 47 + HB3 SER 44 OK 99 99 100 100 4.5-5.3 1109/3.0=80, ~1099=64...(17) HB3 GLN 47 + HB2 SER 44 OK 99 99 100 100 5.0-5.7 1109/3.0=80, ~1099=64...(16) HB2 GLN 47 - HB3 SER 44 poor 19 63 30 - 5.8-6.5 HB2 GLN 47 - HB2 SER 44 far 0 63 0 - 6.6-7.2 HE2 LYS 123 - HB2 SER 44 far 0 78 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 8170 from cnoeabs.peaks (7.30, 2.42, 18.74 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 115 + QE MET 46 OK 98 100 100 99 2.2-3.5 8236/10699=52...(18) H PHE 67 - QE MET 46 far 0 97 0 - 8.8-9.8 Violated in 2 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (7.16, 2.42, 18.74 ppm; 4.39 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + QE MET 46 OK 100 100 100 100 3.8-4.5 2.2/8170=91...(16) QD TYR 117 - QE MET 46 far 0 95 0 - 5.9-6.8 Violated in 1 structures by 0.01 A. Peak 8172 from cnoeabs.peaks (7.21, 3.22, 34.70 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 45 + HG3 MET 46 OK 90 93 100 97 3.3-4.8 4.8/9795=54...(12) Violated in 0 structures by 0.00 A. Peak 8174 from cnoeabs.peaks (4.09, 3.80, 59.57 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 52 + HA GLN 47 OK 100 100 100 100 1.9-2.5 2.3/10674=75, 10457=69...(15) HA VAL 53 - HA GLN 47 far 0 93 0 - 6.2-6.7 HD3 PRO 118 - HA GLN 47 far 0 60 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8178 from cnoeabs.peaks (4.48, 2.42, 33.10 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.99: HA SER 44 + HG3 GLN 47 OK 98 99 100 99 3.0-3.6 9794=55, 1099/3.0=47...(15) HA SER 44 + HG2 GLN 47 OK 63 99 65 98 2.0-4.8 1099/3.0=47, 9817/1.8=45...(15) HA ASP 137 - HG3 GLN 133 far 0 90 0 - 5.3-6.8 HA ASP 137 - HG2 GLN 133 far 0 91 0 - 6.8-7.6 HA ASP 41 - HG2 GLN 47 far 0 89 0 - 7.2-10.2 HA ASP 41 - HG3 GLN 47 far 0 89 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 8179 from cnoeabs.peaks (4.58, 2.42, 33.10 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: HA ASN 130 - HG2 GLN 133 far 0 92 0 - 5.3-5.9 HA ASN 130 - HG3 GLN 133 far 0 91 0 - 6.1-6.8 HA PRO 129 - HG3 GLN 133 far 0 72 0 - 7.8-9.2 HA PRO 129 - HG2 GLN 133 far 0 73 0 - 8.1-8.7 Violated in 20 structures by 1.37 A. Peak 8185 from cnoeabs.peaks (0.90, 2.42, 33.10 ppm; 5.22 A increased from 4.64 A): 1 out of 6 assignments used, quality = 0.77: QG2 ILE 136 + HG3 GLN 133 OK 77 77 100 100 4.7-5.1 3.0/9671=82, 9610/3.5=81...(16) QG2 ILE 136 - HG2 GLN 133 far 0 78 0 - 6.0-6.3 QG2 VAL 80 - HG3 GLN 133 far 0 95 0 - 7.4-7.8 QG2 VAL 80 - HG2 GLN 133 far 0 96 0 - 8.0-8.1 QG1 VAL 53 - HG2 GLN 47 far 0 100 0 - 8.2-9.3 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 8186 from cnoeabs.peaks (4.23, 1.45, 25.35 ppm; 5.71 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 45 + HG2 LYS 48 OK 98 98 100 100 3.7-5.5 10469/1.8=96...(11) HA PHE 43 - HG2 LYS 48 far 0 60 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 8193 from cnoeabs.peaks (3.90, 2.07, 44.17 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: HA MET 46 + HD2 ARG 49 OK 100 100 100 100 2.7-3.7 8194/1.8=91...(11) Violated in 0 structures by 0.00 A. Peak 8194 from cnoeabs.peaks (3.91, 3.08, 44.17 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: HA MET 46 + HD3 ARG 49 OK 99 99 100 100 1.9-2.7 8193/1.8=86...(13) Violated in 0 structures by 0.00 A. Peak 8195 from cnoeabs.peaks (3.87, 1.39, 26.78 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.62: HA MET 46 + HG2 ARG 49 OK 62 63 100 98 1.5-2.8 8193/3.0=51, 11506=46...(15) HB2 SER 127 - HG LEU 132 far 0 48 0 - 7.4-8.6 HA MET 68 - HG LEU 116 far 0 34 0 - 8.8-9.6 HA MET 46 - HG LEU 116 far 0 38 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8196 from cnoeabs.peaks (3.88, 1.34, 30.11 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.90: HA MET 46 + HB3 ARG 49 OK 90 90 100 100 3.6-4.6 8195/3.0=77, 8194/3.7=74...(12) Violated in 0 structures by 0.00 A. Peak 8198 from cnoeabs.peaks (3.93, 4.27, 55.41 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.80: HA LYS 48 + HA ARG 49 OK 65 65 100 100 4.6-4.8 4.8=100 HA MET 46 + HA ARG 49 OK 43 68 65 98 4.7-5.7 9824/3.0=63, 7395/2.9=45...(11) Violated in 0 structures by 0.00 A. Peak 8200 from cnoeabs.peaks (8.03, 4.27, 55.41 ppm; 5.25 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.93: H THR 51 + HA ARG 49 OK 93 93 100 100 4.4-5.1 6482/3.6=87, 8208/2.9=80...(9) Violated in 0 structures by 0.00 A. Peak 8201 from cnoeabs.peaks (8.01, 1.74, 30.11 ppm; 6.32 A): 2 out of 4 assignments used, quality = 1.00: H THR 51 + HB2 ARG 49 OK 99 99 100 100 3.4-4.5 8220=97, 8222/3.0=97...(13) H GLN 47 + HB2 ARG 49 OK 90 92 100 98 4.7-6.7 3.6/9824=86...(7) H ALA 104 - HB3 ARG 109 far 0 37 0 - 8.7-9.4 H ARG 140 - HB3 ARG 109 far 0 34 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 8202 from cnoeabs.peaks (8.02, 1.34, 30.11 ppm; 5.60 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.99: H THR 51 + HB3 ARG 49 OK 99 99 100 100 4.9-5.4 8220/1.8=96, 8222/3.0=92...(12) Violated in 0 structures by 0.00 A. Peak 8203 from cnoeabs.peaks (8.02, 3.26, 50.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: H THR 51 + HD2 PRO 52 OK 99 99 100 100 2.8-3.6 8206=98, 8205/1.8=86...(13) Violated in 0 structures by 0.00 A. Peak 8204 from cnoeabs.peaks (8.01, 3.54, 50.40 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HD3 PRO 52 OK 100 100 100 100 2.5-3.7 8205=100, 8206/1.8=89...(12) H GLN 47 - HD3 PRO 52 far 0 76 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 8210 from cnoeabs.peaks (3.53, 4.36, 69.71 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 52 + HB THR 51 OK 97 97 100 100 4.6-5.0 4.8=100 HB2 PHE 45 - HB THR 51 far 0 97 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8211 from cnoeabs.peaks (3.26, 4.36, 69.71 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + HB THR 51 OK 100 100 100 100 4.5-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (3.84, 0.96, 19.03 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.97: HA3 GLY 50 + QG2 THR 51 OK 89 89 100 100 4.5-4.8 3.6/6489=84, 2.9/8192=76...(8) HD2 PRO 118 + QG2 THR 51 OK 70 98 100 71 4.3-5.2 2.3/8228=24, 2.3/8228=24...(7) HA THR 110 - QG2 THR 51 far 0 71 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (3.53, 0.96, 19.03 ppm; 4.37 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 52 + QG2 THR 51 OK 97 97 100 100 4.1-4.5 8233=95, 1.8/8215=73...(14) HB2 PHE 45 - QG2 THR 51 far 0 97 0 - 6.1-6.8 Violated in 2 structures by 0.02 A. Peak 8215 from cnoeabs.peaks (3.25, 0.96, 19.03 ppm; 4.80 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + QG2 THR 51 OK 100 100 100 100 4.2-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 8216 from cnoeabs.peaks (3.07, 0.96, 19.03 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 49 + QG2 THR 51 OK 97 97 100 100 2.3-4.1 3.0/8226=93, 10661=92...(16) HA TYR 119 - QG2 THR 51 far 0 92 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (2.40, 4.36, 69.71 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.95: QE MET 46 + HB THR 51 OK 95 96 100 100 3.7-4.1 10487=93, 10700/2.1=81...(10) HG2 MET 46 - HB THR 51 far 0 89 0 - 5.4-6.2 HB3 PRO 118 - HB THR 51 far 0 95 0 - 6.5-8.7 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.4-10.1 HG3 GLN 47 - HB THR 51 far 0 83 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8225 from cnoeabs.peaks (1.37, 0.96, 19.03 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.96: HG2 ARG 49 + QG2 THR 51 OK 88 89 100 99 1.7-2.5 1.8/8226=60...(13) HB3 ARG 49 + QG2 THR 51 OK 69 71 100 97 3.6-4.1 3.0/8226=48...(11) Violated in 0 structures by 0.00 A. Peak 8226 from cnoeabs.peaks (1.63, 0.96, 19.03 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.95: HG3 ARG 49 + QG2 THR 51 OK 95 96 100 100 2.5-3.7 8221/6489=58...(12) HB2 LYS 114 - QG2 THR 51 far 0 73 0 - 5.6-7.5 HG3 LYS 48 - QG2 THR 51 far 0 71 0 - 5.6-7.9 Violated in 0 structures by 0.00 A. Peak 8227 from cnoeabs.peaks (1.92, 0.96, 19.03 ppm; 5.67 A increased from 5.04 A): 3 out of 5 assignments used, quality = 1.00: HB2 PRO 118 + QG2 THR 51 OK 99 100 100 99 4.6-5.7 11511/8216=67...(10) HG2 PRO 52 + QG2 THR 51 OK 92 92 100 100 5.9-6.0 2.3/8214=97, 2.3/8215=94...(7) HB3 PRO 52 + QG2 THR 51 OK 84 93 90 100 6.0-6.3 3.0/8214=91, 3.0/8215=88...(6) HB3 GLU 122 - QG2 THR 51 far 0 87 0 - 8.2-9.5 HB3 GLN 111 - QG2 THR 51 far 0 71 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8228 from cnoeabs.peaks (2.11, 0.96, 19.03 ppm; 5.31 A): 3 out of 3 assignments used, quality = 0.92: HG3 PRO 118 + QG2 THR 51 OK 64 71 100 91 2.7-4.3 10983/8216=44...(8) HG2 PRO 118 + QG2 THR 51 OK 63 71 100 88 3.3-4.6 2.3/8213=37...(12) HB VAL 53 + QG2 THR 51 OK 42 93 65 69 5.5-7.7 10689/10700=51, ~8209=17...(4) Violated in 0 structures by 0.00 A. Peak 8229 from cnoeabs.peaks (2.40, 0.96, 19.03 ppm; 4.48 A): 3 out of 5 assignments used, quality = 1.00: QE MET 46 + QG2 THR 51 OK 95 96 100 100 1.8-2.4 8223/2.1=78, 10700=72...(16) HG2 MET 46 + QG2 THR 51 OK 88 89 100 100 2.6-3.6 1.8/10462=64...(15) HB3 PRO 118 + QG2 THR 51 OK 44 95 60 78 4.3-5.8 10301/10648=27...(9) HG3 GLN 47 - QG2 THR 51 far 0 83 0 - 5.9-6.5 HG2 GLN 47 - QG2 THR 51 far 0 83 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 8230 from cnoeabs.peaks (3.23, 4.26, 44.44 ppm; 5.49 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 52 + HA2 GLY 50 OK 81 81 100 100 4.1-5.3 1.8/9831=92, 8206/3.6=69...(12) HG3 MET 46 - HA2 GLY 50 far 0 83 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8231 from cnoeabs.peaks (3.81, 3.26, 50.40 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 47 + HD2 PRO 52 OK 95 96 100 99 2.9-4.1 10674/3.0=65, 10673=64...(13) HA3 GLY 50 + HD2 PRO 52 OK 95 96 100 99 2.8-4.3 3.6/8206=61, 2.9/8189=51...(9) Violated in 0 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (0.96, 3.26, 50.40 ppm; 4.65 A increased from 4.37 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HD2 PRO 52 OK 100 100 100 100 4.2-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 8233 from cnoeabs.peaks (0.96, 3.54, 50.40 ppm; 4.42 A increased from 4.16 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.1-4.5 8214=95, 8215/1.8=74...(14) Violated in 2 structures by 0.01 A. Peak 8234 from cnoeabs.peaks (4.37, 3.26, 50.40 ppm; 6.73 A): 1 out of 1 assignment used, quality = 1.00: HB THR 51 + HD2 PRO 52 OK 100 100 100 100 4.5-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (4.34, 3.54, 50.40 ppm; 6.14 A): 1 out of 1 assignment used, quality = 0.83: HB THR 51 + HD3 PRO 52 OK 83 83 100 100 4.6-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8236 from cnoeabs.peaks (7.30, 1.05, 21.00 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + QG2 VAL 53 OK 100 100 100 100 1.9-2.6 2.2/9808=63...(25) H PHE 67 - QG2 VAL 53 far 0 97 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 8237 from cnoeabs.peaks (7.16, 0.91, 22.18 ppm; 3.67 A increased from 3.27 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 115 + QG1 VAL 53 OK 100 100 100 100 1.9-3.6 9356=100, 9808/2.1=66...(18) QE TYR 115 - QG1 VAL 63 far 0 64 0 - 8.3-8.8 QD TYR 117 - QG1 VAL 53 far 0 89 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8239 from cnoeabs.peaks (7.83, 0.91, 22.18 ppm; 4.02 A): 2 out of 10 assignments used, quality = 0.94: H ARG 55 + QG1 VAL 53 OK 83 95 100 88 2.7-4.1 10618=75, 4.5/10933=19...(9) H LEU 26 + QG1 VAL 63 OK 64 65 100 98 3.3-3.9 10866/2.1=74...(16) H TRP 17 - QG1 VAL 63 far 0 59 0 - 5.1-8.9 H TYR 27 - QG1 VAL 63 far 0 63 0 - 5.6-6.1 H SER 44 - QG1 VAL 53 far 0 97 0 - 6.3-7.2 H LEU 26 - QG1 VAL 53 far 0 100 0 - 7.5-8.4 H TRP 17 - QG1 VAL 53 far 0 97 0 - 8.0-14.2 H TYR 27 - QG1 VAL 53 far 0 99 0 - 8.8-9.6 H TYR 119 - QG1 VAL 53 far 0 63 0 - 9.5-10.5 H ARG 55 - QG1 VAL 63 far 0 57 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (3.19, 1.05, 21.00 ppm; 5.81 A): 1 out of 4 assignments used, quality = 0.65: HG3 MET 46 + QG2 VAL 53 OK 65 65 100 100 3.3-4.5 3.3/10699=100...(26) HD3 ARG 55 - QG2 VAL 53 poor 20 100 20 - 5.7-9.8 HD2 ARG 55 - QG2 VAL 53 far 5 99 5 - 6.4-9.7 HB3 TYR 117 - QG2 VAL 53 far 0 57 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (2.69, 1.05, 21.00 ppm; 4.55 A increased from 4.28 A): 3 out of 4 assignments used, quality = 1.00: HB3 TYR 115 + QG2 VAL 53 OK 99 99 100 100 3.5-4.6 2.5/8236=87, 4.5/9808=57...(17) HB3 MET 46 + QG2 VAL 53 OK 73 73 100 100 4.3-4.9 4.2/10699=72...(16) HB2 PHE 43 + QG2 VAL 53 OK 34 97 35 99 3.3-6.3 2.7/10633=82...(13) HB3 ASP 16 - QG2 VAL 53 far 0 100 0 - 8.9-16.3 Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (2.74, 4.08, 62.40 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: HB3 PHE 43 + HA VAL 53 OK 100 100 100 100 4.8-6.2 ~10633=81, ~10631=81...(14) HB2 ASN 54 + HA VAL 53 OK 88 100 100 89 4.7-5.7 ~10933=79, 10932/3.2=38...(5) HE2 LYS 114 + HA VAL 53 OK 48 95 60 84 6.3-8.5 8140/9832=82, 9287/3.2=7 HB3 MET 46 + HA VAL 53 OK 42 71 60 100 6.3-7.6 4.2/10485=72, ~10707=70...(24) HB3 PHE 43 + HA PRO 52 OK 35 53 100 67 4.4-4.9 8244/3.6=55...(5) HB3 MET 46 + HA PRO 52 OK 29 31 100 94 4.6-5.8 ~10715=73, 4.2/10694=37...(7) HB2 ASN 54 - HA PRO 52 poor 10 52 20 - 6.2-8.1 HE2 LYS 114 - HA PRO 52 far 0 46 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 8245 from cnoeabs.peaks (2.40, 1.05, 21.00 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.98: QE MET 46 + QG2 VAL 53 OK 96 96 100 100 1.8-3.3 10699=93, 10489/2.1=45...(23) HG2 MET 46 + QG2 VAL 53 OK 65 89 75 98 2.9-4.0 3.3/10699=53, 10707=32...(27) HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.8-8.7 HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.9-8.7 HB3 PRO 118 - QG2 VAL 53 far 0 95 0 - 8.4-9.5 HG2 MET 59 - QG2 VAL 53 far 0 78 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (7.84, 1.77, 32.59 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.6-3.8 4.0=100 H TRP 17 - HB3 ARG 55 far 5 100 5 - 3.9-16.3 Violated in 0 structures by 0.00 A. Peak 8249 from cnoeabs.peaks (0.89, 1.77, 32.59 ppm; 5.75 A increased from 4.84 A): 2 out of 3 assignments used, quality = 0.89: QG2 ILE 56 + HB3 ARG 55 OK 68 78 100 87 5.4-6.1 4.0/1414=83, 4.2/1500=12...(4) QG1 VAL 53 + HB3 ARG 55 OK 67 87 100 77 4.8-5.8 10618/4.0=57...(8) QG1 VAL 63 - HB3 ARG 55 far 0 85 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 8250 from cnoeabs.peaks (3.34, 1.95, 36.97 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HB ILE 56 OK 100 100 100 100 3.7-4.1 4.8=97, 8253/3.2=69...(31) HD3 PRO 57 + HB ILE 56 OK 100 100 100 100 4.7-5.0 4.8=97, ~11020=59...(32) Violated in 0 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (3.34, 0.86, 17.79 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 57 + QG2 ILE 56 OK 99 100 100 99 1.7-1.8 4.2=51, 2.3/11020=46...(24) HD3 PRO 57 + QG2 ILE 56 OK 98 100 100 99 3.0-3.3 4.2=51, 2.3/11020=46...(25) HD2 PRO 57 - QG2 ILE 101 far 0 49 0 - 9.4-10.6 HD3 PRO 57 - QG2 ILE 101 far 0 48 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8252 from cnoeabs.peaks (3.36, 1.20, 26.58 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: HD2 PRO 57 + HG13 ILE 56 OK 92 92 100 100 3.2-4.2 8253/2.1=99, ~11020=83...(29) HD2 PRO 57 + HG12 ILE 56 OK 92 92 100 100 3.2-4.9 8253/2.1=99, ~11020=83...(29) HD3 PRO 57 + HG13 ILE 56 OK 87 87 100 100 4.2-4.8 ~8253=96, ~11020=83...(31) HD3 PRO 57 + HG12 ILE 56 OK 87 87 100 100 4.4-5.6 ~8253=96, ~11020=83...(31) Violated in 0 structures by 0.00 A. Peak 8253 from cnoeabs.peaks (3.35, 0.60, 11.24 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 57 + QD1 ILE 56 OK 98 98 100 100 1.9-4.5 4.2/1463=66, 3.8/1479=56...(34) HD3 PRO 57 - QD1 ILE 56 far 10 96 10 - 3.2-5.5 Violated in 3 structures by 0.03 A. Peak 8254 from cnoeabs.peaks (2.16, 0.60, 11.24 ppm; 5.66 A increased from 5.03 A): 2 out of 3 assignments used, quality = 0.90: HB2 GLN 25 + QD1 ILE 56 OK 83 100 90 93 4.3-7.2 4.6/10868=64...(10) HG LEU 29 + QD1 ILE 56 OK 40 99 65 61 6.0-6.6 9769/10871=43...(4) HB3 PRO 57 - QD1 ILE 56 far 8 85 10 - 5.4-7.4 Violated in 2 structures by 0.04 A. Peak 8255 from cnoeabs.peaks (1.19, 3.34, 49.96 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: QD1 LEU 26 + HD3 PRO 57 OK 98 99 100 99 5.5-6.6 ~10566=83, 10584/4.8=59...(12) QD1 LEU 26 + HD2 PRO 57 OK 98 98 100 100 4.3-5.4 2.1/10566=83...(12) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 4.2-4.8 ~8253=96, ~11020=83...(31) HG13 ILE 56 + HD2 PRO 57 OK 92 92 100 100 3.2-4.2 2.1/8253=93, ~11020=83...(29) HG12 ILE 56 + HD3 PRO 57 OK 92 92 100 100 4.4-5.6 ~8253=96, ~11020=83...(31) HG12 ILE 56 + HD2 PRO 57 OK 91 91 100 100 3.2-4.9 2.1/8253=93, ~11020=83...(29) QD1 LEU 69 - HD2 PRO 57 far 4 82 5 - 7.4-7.8 QD1 LEU 69 - HD3 PRO 57 far 0 83 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8256 from cnoeabs.peaks (0.85, 3.34, 49.96 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 95 96 100 100 3.0-3.3 4.2=67, 10631/2.3=49...(25) QG2 ILE 56 + HD2 PRO 57 OK 94 95 100 100 1.7-1.8 4.2=67, 10631/2.3=49...(23) QD1 LEU 64 - HD2 PRO 57 far 0 99 0 - 5.1-5.5 QD1 LEU 64 - HD3 PRO 57 far 0 99 0 - 6.1-6.5 QD1 LEU 97 - HD2 PRO 57 far 0 64 0 - 6.9-8.1 QD2 LEU 97 - HD2 PRO 57 far 0 98 0 - 7.6-8.3 QD1 LEU 97 - HD3 PRO 57 far 0 65 0 - 7.8-8.9 QD2 LEU 97 - HD3 PRO 57 far 0 99 0 - 8.7-9.4 QG2 ILE 101 - HD2 PRO 57 far 0 59 0 - 9.4-10.6 QG2 ILE 101 - HD3 PRO 57 far 0 60 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (0.60, 3.34, 49.96 ppm; 4.39 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 56 + HD2 PRO 57 OK 100 100 100 100 1.9-4.5 8253=93, 1463/4.2=68...(34) QD1 LEU 66 + HD3 PRO 57 OK 72 73 100 99 4.0-4.7 10423/2.3=63, ~8402=48...(15) QD1 LEU 66 + HD2 PRO 57 OK 70 72 100 97 3.3-4.1 10423/2.3=63...(14) QD1 ILE 56 + HD3 PRO 57 OK 30 100 30 100 3.2-5.5 8253/1.8=79, 1463/4.2=68...(33) QG2 ILE 58 - HD2 PRO 57 far 0 77 0 - 7.0-7.2 QG2 ILE 58 - HD3 PRO 57 far 0 78 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 8258 from cnoeabs.peaks (2.83, 0.60, 11.24 ppm; 6.38 A): 0 out of 3 assignments used, quality = 0.00: HE3 LYS 114 - QD1 ILE 56 far 0 99 0 - 7.0-11.8 HB3 ASN 54 - QD1 ILE 56 far 0 100 0 - 7.6-8.5 HB2 ASP 40 - QD1 ILE 56 far 0 100 0 - 8.0-9.1 Violated in 20 structures by 0.66 A. Peak 8260 from cnoeabs.peaks (6.72, 0.60, 11.24 ppm; 4.10 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.77: HZ PHE 43 + QD1 ILE 56 OK 77 100 100 77 3.4-4.2 10883/10595=46...(7) QE TYR 27 - QD1 ILE 56 far 0 73 0 - 6.1-8.8 QE TYR 70 - QD1 ILE 56 far 0 96 0 - 9.9-12.9 Violated in 3 structures by 0.01 A. Peak 8261 from cnoeabs.peaks (6.96, 0.60, 11.24 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.71: * QD PHE 23 + QD1 ILE 56 OK 71 78 100 91 2.0-4.0 10555/10595=44...(11) QD PHE 38 - QD1 ILE 56 far 0 100 0 - 7.6-8.6 Violated in 2 structures by 0.00 A. Peak 8262 from cnoeabs.peaks (1.19, 1.65, 31.87 ppm; 5.83 A): 2 out of 9 assignments used, quality = 0.72: HB2 LEU 72 + HB VAL 71 OK 54 54 100 100 5.4-5.5 3.4/6741=83, ~10171=73...(29) QD1 LEU 69 + HB VAL 71 OK 39 54 100 72 5.9-6.0 9876/4.6=50...(5) QD1 LEU 69 - HB2 PRO 57 far 0 85 0 - 7.0-7.4 HG12 ILE 56 - HB2 PRO 57 far 0 90 0 - 7.1-8.4 HG13 ILE 56 - HB2 PRO 57 far 0 92 0 - 7.2-7.9 QD1 LEU 26 - HB2 PRO 57 far 0 99 0 - 7.5-8.5 HG2 LYS 76 - HB VAL 71 far 0 51 0 - 7.7-7.9 HB3 LEU 108 - HB2 PRO 57 far 0 100 0 - 8.4-9.1 QD1 LEU 26 - HB VAL 71 far 0 70 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (0.88, 1.65, 31.87 ppm; 4.48 A): 1 out of 9 assignments used, quality = 0.90: QG2 ILE 56 + HB2 PRO 57 OK 90 90 100 100 4.2-4.5 11020/2.3=75...(18) QD1 LEU 64 - HB2 PRO 57 far 0 78 0 - 5.1-5.6 QD1 LEU 97 - HB2 PRO 57 far 0 100 0 - 5.5-6.5 QG2 ILE 101 - HB2 PRO 57 far 0 100 0 - 6.2-7.6 QD1 ILE 101 - HB2 PRO 57 far 0 100 0 - 6.8-8.2 QG1 VAL 53 - HB2 PRO 57 far 0 73 0 - 7.3-8.0 QD1 LEU 64 - HB VAL 71 far 0 49 0 - 7.5-7.9 QG1 VAL 63 - HB2 PRO 57 far 0 71 0 - 7.7-8.0 QD1 LEU 97 - HB VAL 71 far 0 72 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8264 from cnoeabs.peaks (0.90, 2.18, 31.87 ppm; 6.74 A increased from 6.34 A): 4 out of 10 assignments used, quality = 1.00: QG1 VAL 53 + HB3 PRO 57 OK 98 99 100 99 6.5-7.2 9356/10589=93...(5) QG1 VAL 53 + HB2 MET 46 OK 86 86 100 100 6.2-7.0 10493/4.2=90, ~10707=82...(20) HB2 LEU 64 + HB3 PRO 57 OK 81 81 100 100 5.4-6.5 3.1/8265=94, ~10424=90...(30) QG2 VAL 63 + HB3 PRO 57 OK 30 60 100 49 6.7-7.0 8359/3.0=21...(3) HB3 LEU 42 - HB2 MET 46 poor 14 48 30 - 5.5-8.4 QG2 ILE 101 - HB3 PRO 57 far 5 92 5 - 7.3-8.8 QD1 LEU 97 - HB3 PRO 57 lone 3 89 30 10 6.9-8.0 1842/10500=8 QD1 ILE 101 - HB3 PRO 57 far 0 96 0 - 8.2-9.6 QG1 VAL 63 - HB3 PRO 57 far 0 98 0 - 8.5-8.7 QD2 LEU 29 - HB3 PRO 57 far 0 89 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (0.60, 2.18, 31.87 ppm; 5.30 A): 2 out of 7 assignments used, quality = 0.81: QD2 LEU 64 + HB3 PRO 57 OK 68 68 100 100 3.6-4.1 8268/2.3=92...(28) QD1 LEU 66 + HB3 PRO 57 OK 41 60 70 98 5.1-6.2 10423/2.3=75, ~8402=55...(12) QD1 ILE 56 - HB3 PRO 57 far 10 99 10 - 5.4-7.4 QG2 ILE 58 - HB3 PRO 57 far 0 65 0 - 7.0-7.1 QD1 LEU 66 - HB2 MET 46 far 0 48 0 - 7.3-8.7 QD1 ILE 56 - HB2 MET 46 far 0 86 0 - 9.0-11.0 QD2 LEU 79 - HB2 MET 46 far 0 79 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (1.05, 2.18, 31.87 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.98: QG2 VAL 53 + HB2 MET 46 OK 86 86 100 100 3.9-4.8 10492/4.2=100...(16) QG2 VAL 53 + HB3 PRO 57 OK 72 99 75 98 6.3-9.1 9808/10422=87, ~10936=41...(5) QG2 THR 110 + HB3 PRO 57 OK 39 92 100 42 5.0-7.0 4.4/10587=19...(5) HG3 LYS 114 - HB3 PRO 57 far 5 99 5 - 7.3-9.8 QD2 LEU 26 - HB3 PRO 57 far 0 60 0 - 7.8-8.6 HG3 LYS 114 - HB2 MET 46 far 0 87 0 - 8.2-10.8 HB2 LEU 116 - HB2 MET 46 far 0 84 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 8267 from cnoeabs.peaks (0.64, 1.78, 27.60 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 64 + HG2 PRO 57 OK 99 99 100 100 2.2-2.5 11011=98, 11012/1.8=71...(25) QD2 LEU 39 - HG2 PRO 57 far 0 60 0 - 8.0-8.7 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 8268 from cnoeabs.peaks (0.61, 1.52, 27.60 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.81: QD2 LEU 64 + HG3 PRO 57 OK 81 81 100 100 1.8-1.9 2.1/10628=80, 11012=71...(26) QD1 ILE 56 - HG3 PRO 57 far 9 95 10 - 3.8-6.1 QG1 VAL 71 - HD2 LYS 76 far 0 42 0 - 6.7-7.2 QD1 LEU 126 - HD2 LYS 76 far 0 44 0 - 7.4-8.0 QD2 LEU 79 - HG3 PRO 57 far 0 98 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 8270 from cnoeabs.peaks (0.89, 4.43, 58.05 ppm; 4.27 A): 2 out of 8 assignments used, quality = 0.94: QG1 VAL 63 + HA ILE 58 OK 83 83 100 100 4.2-4.5 3.2/10955=72...(19) QG2 ILE 56 + HA ILE 58 OK 67 81 100 83 3.3-4.1 10135/1586=50...(11) QD1 LEU 97 - HA ILE 58 far 0 99 0 - 5.8-6.9 QD1 LEU 64 - HA ILE 58 far 0 65 0 - 6.2-6.7 QD1 ILE 101 - HA ILE 58 far 0 100 0 - 6.7-7.9 QG2 ILE 101 - HA ILE 58 far 0 100 0 - 7.1-8.1 QD2 LEU 29 - HA ILE 58 far 0 63 0 - 7.6-7.9 QG1 VAL 53 - HA ILE 58 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (0.88, 1.70, 39.04 ppm; 6.03 A increased from 5.08 A): 2 out of 7 assignments used, quality = 0.97: QG2 ILE 56 + HB ILE 58 OK 89 90 100 99 5.1-6.0 10135/3.2=87...(7) QG1 VAL 63 + HB ILE 58 OK 71 71 100 100 5.8-6.1 8272/2.1=100...(33) QG2 ILE 101 - HB ILE 58 far 0 100 0 - 7.4-8.2 QD1 LEU 97 - HB ILE 58 far 0 100 0 - 7.8-8.6 QD1 ILE 101 - HB ILE 58 far 0 100 0 - 7.9-8.8 QD1 LEU 64 - HB ILE 58 far 0 78 0 - 8.4-9.0 QG1 VAL 53 - HB ILE 58 far 0 73 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8272 from cnoeabs.peaks (0.89, 0.58, 16.80 ppm; 3.87 A increased from 3.44 A): 1 out of 8 assignments used, quality = 0.93: QG1 VAL 63 + QG2 ILE 58 OK 93 93 100 100 3.6-3.9 8350/3.1=66, 3.2/8281=58...(38) QG2 ILE 56 - QG2 ILE 58 far 7 65 10 - 4.4-5.3 QD1 ILE 101 - QG2 ILE 58 far 0 99 0 - 6.0-6.7 QD1 LEU 97 - QG2 ILE 58 far 0 96 0 - 6.1-6.7 HB2 LEU 64 - QG2 ILE 58 far 0 68 0 - 6.1-6.7 QG2 ILE 101 - QG2 ILE 58 far 0 97 0 - 6.2-6.8 QD2 LEU 29 - QG2 ILE 58 far 0 78 0 - 7.4-7.8 QG1 VAL 53 - QG2 ILE 58 far 0 95 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8273 from cnoeabs.peaks (1.93, 0.58, 16.80 ppm; 4.36 A increased from 3.87 A): 2 out of 8 assignments used, quality = 0.99: HB2 GLN 62 + QG2 ILE 58 OK 94 99 100 95 4.2-4.5 4.0/8294=63...(11) HB2 LYS 61 + QG2 ILE 58 OK 76 76 100 100 4.0-4.4 3.0/8279=83, 3.8/8295=68...(13) HB2 MET 59 - QG2 ILE 58 far 9 92 10 - 4.9-5.5 HG2 PRO 12 - QG2 ILE 58 far 5 99 5 - 4.0-10.1 HG3 PRO 12 - QG2 ILE 58 far 5 97 5 - 4.6-11.4 HB ILE 56 - QG2 ILE 58 far 0 81 0 - 5.6-6.2 HB3 MET 11 - QG2 ILE 58 far 0 63 0 - 7.7-11.0 HB3 PRO 98 - QG2 ILE 58 far 0 89 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 8275 from cnoeabs.peaks (2.07, 0.58, 16.80 ppm; 4.71 A increased from 4.19 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 61 + QG2 ILE 58 OK 99 99 100 100 4.3-4.8 3.0/8279=90, 8332=89...(13) HB3 GLN 62 + QG2 ILE 58 OK 96 100 100 96 4.3-4.6 4.0/8294=72, 1.8/8273=48...(7) HB3 GLN 25 - QG2 ILE 58 far 0 60 0 - 6.5-7.4 HG3 PRO 98 - QG2 ILE 58 far 0 98 0 - 7.7-8.4 HG2 PRO 98 - QG2 ILE 58 far 0 81 0 - 8.2-8.7 HB2 LEU 26 - QG2 ILE 58 far 0 99 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8279 from cnoeabs.peaks (3.62, 0.58, 16.80 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 61 + QG2 ILE 58 OK 98 100 100 98 2.3-2.7 8330=77, 3.0/8295=48...(12) HD3 PRO 12 - QG2 ILE 58 far 0 71 0 - 6.3-11.6 Violated in 0 structures by 0.00 A. Peak 8280 from cnoeabs.peaks (3.76, 0.58, 16.80 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.96: HA3 GLY 15 + QG2 ILE 58 OK 81 97 95 88 1.9-5.3 8285/3.1=23, ~8285=18...(16) HA2 GLY 15 + QG2 ILE 58 OK 76 97 90 88 2.6-5.4 8285/3.1=26, ~8285=19...(16) Violated in 0 structures by 0.00 A. Peak 8281 from cnoeabs.peaks (4.01, 0.58, 16.80 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.92: HA VAL 63 + QG2 ILE 58 OK 92 92 100 100 2.9-3.2 10955/1562=59...(31) HB THR 107 - QG2 ILE 58 far 0 99 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8282 from cnoeabs.peaks (4.03, 1.70, 39.04 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 63 + HB ILE 58 OK 99 99 100 100 4.5-4.7 8284/3.2=89, 8364/3.0=88...(30) HB THR 107 - HB ILE 58 far 0 90 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8284 from cnoeabs.peaks (4.03, 0.56, 11.03 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 63 + QD1 ILE 58 OK 100 100 100 100 1.8-2.0 3.2/8350=51...(19) HA GLN 25 - QD1 ILE 58 far 0 92 0 - 7.3-7.7 HB THR 107 - QD1 ILE 58 far 0 97 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8285 from cnoeabs.peaks (3.74, 0.56, 11.03 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 15 + QD1 ILE 58 OK 92 96 100 96 1.9-4.8 8280/3.1=34, 8026=28...(17) HA2 GLY 15 + QD1 ILE 58 OK 88 97 95 96 2.7-5.2 8280/3.1=29, 8026=27...(17) HA LEU 108 - QD1 ILE 58 far 0 87 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8286 from cnoeabs.peaks (3.61, 0.56, 11.03 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 61 + QD1 ILE 58 OK 95 95 100 100 4.9-5.4 8330/3.1=91...(14) HD2 PRO 12 - QD1 ILE 58 far 6 63 10 - 5.8-13.0 Violated in 0 structures by 0.00 A. Peak 8287 from cnoeabs.peaks (2.94, 0.56, 11.03 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: HB2 HIS 14 - QD1 ILE 58 poor 5 96 25 21 3.9-8.5 4.2/10579=16, ~8293=4 HE2 LYS 61 - QD1 ILE 58 far 0 100 0 - 6.4-9.8 HE3 LYS 61 - QD1 ILE 58 far 0 100 0 - 6.8-9.7 HB2 TYR 115 - QD1 ILE 58 far 0 93 0 - 10.0-11.4 Violated in 16 structures by 1.14 A. Peak 8289 from cnoeabs.peaks (2.80, 0.56, 11.03 ppm; 5.19 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 111 - QD1 ILE 58 far 0 76 0 - 7.2-9.5 HB3 ASN 54 - QD1 ILE 58 far 0 63 0 - 9.3-11.1 HE3 LYS 114 - QD1 ILE 58 far 0 89 0 - 9.4-13.9 Violated in 20 structures by 2.68 A. Peak 8290 from cnoeabs.peaks (2.10, 0.56, 11.03 ppm; 5.13 A increased from 4.56 A): 2 out of 5 assignments used, quality = 0.97: HB3 GLN 25 + QD1 ILE 58 OK 93 100 100 93 5.1-5.7 9867/8351=77...(4) HB3 GLN 62 + QD1 ILE 58 OK 53 57 100 92 4.8-5.0 4.0/10578=54...(7) HB3 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.6-7.0 HB2 LEU 26 - QD1 ILE 58 far 0 68 0 - 7.0-7.6 HB VAL 53 - QD1 ILE 58 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 8292 from cnoeabs.peaks (0.91, 0.56, 11.03 ppm; 2.80 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 63 + QD1 ILE 58 OK 99 100 100 99 2.3-2.7 8350=79, 2.1/8351=44...(25) QG2 VAL 63 + QD1 ILE 58 OK 85 87 100 97 3.1-3.4 2.1/8350=52, 8351=44...(23) HB2 LEU 64 - QD1 ILE 58 far 0 97 0 - 5.7-6.4 QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 6.2-6.5 QG1 VAL 53 - QD1 ILE 58 far 0 100 0 - 6.4-7.5 QD1 LEU 97 - QD1 ILE 58 far 0 63 0 - 6.5-7.4 QD1 ILE 101 - QD1 ILE 58 far 0 76 0 - 7.3-8.2 QG2 ILE 101 - QD1 ILE 58 far 0 68 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 8293 from cnoeabs.peaks (4.54, 0.58, 16.80 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.88: HA MET 59 + QG2 ILE 58 OK 88 89 100 100 3.8-4.0 3.0/1568=74, 8302=52...(15) HA HIS 14 - QG2 ILE 58 poor 13 68 70 27 2.0-6.7 ~8287=25, 9854/8279=3 HA LEU 97 - QG2 ILE 58 far 0 98 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 8294 from cnoeabs.peaks (7.72, 0.58, 16.80 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.97: H GLN 62 + QG2 ILE 58 OK 97 98 100 99 2.3-2.6 8337=77, 3.3/8295=49...(19) Violated in 0 structures by 0.00 A. Peak 8295 from cnoeabs.peaks (8.43, 0.58, 16.80 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: H LYS 61 + QG2 ILE 58 OK 100 100 100 100 2.6-2.9 8322=84, 3.0/8279=53...(21) H SER 103 - QG2 ILE 58 far 0 63 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 8299 from cnoeabs.peaks (0.86, 1.92, 35.50 ppm; 4.06 A): 5 out of 6 assignments used, quality = 1.00: QD1 LEU 97 + HB2 MET 59 OK 90 90 100 100 2.5-3.8 2.1/10131=68, 10109=45...(24) QD1 ILE 101 + HB2 MET 59 OK 71 81 90 98 3.0-4.8 8319/4.8=45, ~10140=25...(31) QD2 LEU 97 + HB2 MET 59 OK 60 87 70 99 3.0-4.9 10131=62, 2.1/10109=40...(17) QG2 ILE 101 + HB2 MET 59 OK 50 87 60 96 2.6-5.6 10140/3.0=44...(25) QD1 LEU 64 + HB2 MET 59 OK 43 100 50 87 3.8-6.2 ~10988=31, ~8374=19...(20) QG2 ILE 56 - HB2 MET 59 far 0 100 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (0.85, 1.78, 35.50 ppm; 4.34 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 97 + HB3 MET 59 OK 99 99 100 100 2.5-3.7 10131/1.8=96...(19) QD1 LEU 97 + HB3 MET 59 OK 65 65 100 99 2.0-2.9 ~10131=67, 2.1/11016=35...(23) QD1 LEU 64 + HB3 MET 59 OK 41 99 45 91 3.9-6.1 1850/10988=41, ~8374=22...(17) QG2 ILE 101 + HB3 MET 59 OK 40 60 70 96 3.1-5.4 10140/3.0=29, 11009=20...(29) QG2 ILE 56 - HB3 MET 59 far 0 96 0 - 5.6-7.3 Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (0.91, 4.56, 54.90 ppm; 4.52 A): 4 out of 10 assignments used, quality = 0.93: QD1 ILE 101 + HA MET 59 OK 69 71 100 97 3.8-4.9 3.1/10140=65...(25) QG2 ILE 101 + HA MET 59 OK 57 63 100 91 3.4-4.3 10140=49, 3.2/9865=25...(20) QD2 LEU 29 + HA GLU 28 OK 28 52 55 99 5.0-5.3 6125/3.6=72...(7) HB2 LEU 64 + HA MET 59 OK 22 99 25 89 4.9-6.3 10988/3.0=56...(12) QG2 VAL 63 - HA MET 59 far 0 90 0 - 7.0-7.5 QG1 VAL 63 - HA MET 59 far 0 100 0 - 7.4-7.6 QG1 VAL 63 - HA GLU 28 far 0 52 0 - 8.3-8.8 QG2 VAL 63 - HA GLU 28 far 0 42 0 - 8.3-9.0 HB2 LEU 108 - HA MET 59 far 0 87 0 - 8.3-10.5 QD2 LEU 29 - HA MET 59 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (0.86, 2.35, 32.00 ppm; 4.41 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.68: QD1 ILE 101 + HB2 PRO 98 OK 68 68 100 100 3.4-4.3 2.1/9141=64, 9140/2.3=55...(35) QG2 ILE 101 - HB2 PRO 98 far 0 76 0 - 5.7-6.4 QD2 LEU 97 - HB2 PRO 98 far 0 95 0 - 6.6-7.0 QD1 LEU 97 - HB2 PRO 98 far 0 81 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 8305 from cnoeabs.peaks (1.24, 2.35, 32.00 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.86: QG2 THR 99 + HB2 PRO 98 OK 86 87 100 99 4.1-4.5 9156/2.3=65, 9151=58...(11) HG12 ILE 101 - HB2 PRO 98 far 15 97 15 - 4.8-6.0 HB3 LEU 97 - HB2 PRO 98 far 0 90 0 - 6.0-6.3 QG2 THR 102 - HB2 PRO 98 far 0 65 0 - 7.2-9.5 HG3 LYS 61 - HB2 PRO 98 far 0 87 0 - 7.8-10.6 HG2 LYS 61 - HB2 PRO 98 far 0 73 0 - 8.2-10.6 QG2 THR 107 - HB2 PRO 98 far 0 81 0 - 9.6-10.3 Violated in 3 structures by 0.02 A. Peak 8309 from cnoeabs.peaks (4.56, 3.96, 53.08 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: HA MET 59 + HA ALA 60 OK 99 100 100 99 4.4-4.4 4.9=77, 10411/2.1=50...(10) HA LEU 97 - HA ALA 60 far 0 97 0 - 5.8-6.2 HA PRO 98 - HA ALA 60 far 0 92 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 8310 from cnoeabs.peaks (3.64, 3.96, 53.08 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.87: HA LYS 61 + HA ALA 60 OK 87 87 100 100 4.8-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 8311 from cnoeabs.peaks (4.55, 1.34, 16.46 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 97 + QB ALA 60 OK 99 100 100 99 2.8-3.2 3217/11586=75...(15) HA MET 59 + QB ALA 60 OK 97 100 100 97 4.0-4.1 8309/2.1=58, 8314/3.7=37...(12) HA PRO 98 - QB ALA 60 far 0 99 0 - 4.7-5.2 Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (3.63, 1.34, 16.46 ppm; 5.23 A increased from 4.65 A): 1 out of 3 assignments used, quality = 0.95: HA LYS 61 + QB ALA 60 OK 95 96 100 100 5.0-5.0 10527=92, 8279/8320=67...(8) HA THR 92 - QB ALA 60 far 0 78 0 - 6.7-7.2 HD3 PRO 12 - QB ALA 60 far 0 90 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 8313 from cnoeabs.peaks (3.43, 1.34, 16.46 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + QB ALA 60 OK 100 100 100 100 1.9-2.3 9145=95, 2.3/8327=82...(15) Violated in 0 structures by 0.00 A. Peak 8315 from cnoeabs.peaks (7.72, 1.34, 16.46 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.90: H GLN 62 + QB ALA 60 OK 90 98 100 91 3.2-3.5 8294/8320=46...(8) H SER 100 - QB ALA 60 poor 16 99 25 64 4.7-5.9 10145/10529=40...(4) H PHE 106 - QB ALA 60 far 0 73 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8316 from cnoeabs.peaks (1.22, 3.96, 53.08 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.95: HG12 ILE 101 + HA ALA 60 OK 95 96 100 100 2.8-3.7 ~8319=76, ~10177=76...(12) QG2 THR 107 - HA ALA 60 far 0 100 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 8317 from cnoeabs.peaks (0.89, 3.96, 53.08 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + HA ALA 60 OK 100 100 100 100 3.5-4.4 10177/2.1=99...(12) QG2 ILE 101 + HA ALA 60 OK 99 100 100 99 3.8-4.8 3340/8316=63, ~8319=51...(14) QD1 LEU 97 - HA ALA 60 far 0 99 0 - 5.9-6.4 QD1 LEU 64 - HA ALA 60 far 0 65 0 - 8.7-9.8 QG1 VAL 63 - HA ALA 60 far 0 83 0 - 8.8-9.0 QG2 ILE 56 - HA ALA 60 far 0 81 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8318 from cnoeabs.peaks (0.58, 3.96, 53.08 ppm; 5.51 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA ALA 60 OK 100 100 100 100 5.0-5.4 8295/1644=94...(13) QD1 ILE 58 - HA ALA 60 far 0 85 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 8319 from cnoeabs.peaks (0.87, 1.34, 16.46 ppm; 2.95 A): 2 out of 6 assignments used, quality = 0.97: QD1 ILE 101 + QB ALA 60 OK 90 92 100 98 1.9-2.4 10177=65, 9175/9145=26...(26) QD2 LEU 97 + QB ALA 60 OK 66 73 100 90 3.0-3.3 11586=47, 2.1/11585=36...(14) QD1 LEU 97 - QB ALA 60 far 0 97 0 - 3.6-4.1 QG2 ILE 101 - QB ALA 60 far 0 96 0 - 3.6-4.4 QD1 LEU 64 - QB ALA 60 far 0 97 0 - 6.1-7.0 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 8320 from cnoeabs.peaks (0.58, 1.34, 16.46 ppm; 5.09 A increased from 4.79 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + QB ALA 60 OK 100 100 100 100 4.7-4.8 8295/3.7=85, 8318/2.1=67...(8) QD1 ILE 58 - QB ALA 60 far 0 71 0 - 6.3-6.5 QD1 LEU 66 - QB ALA 60 far 0 99 0 - 9.0-9.9 QD1 ILE 56 - QB ALA 60 far 0 93 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8323 from cnoeabs.peaks (1.95, 3.96, 53.08 ppm; 6.69 A): 3 out of 6 assignments used, quality = 1.00: HB3 PRO 98 + HA ALA 60 OK 100 100 100 100 5.6-6.8 ~8327=97, ~10529=92...(16) HB2 LYS 61 + HA ALA 60 OK 99 99 100 100 5.6-5.6 3.8/1644=99, ~8312=73...(12) HB2 GLN 62 + HA ALA 60 OK 60 71 100 84 6.0-6.3 ~9852=41, ~9828=39...(5) HB3 MET 11 - HA ALA 60 far 0 97 0 - 8.3-14.1 HG2 PRO 12 - HA ALA 60 far 0 71 0 - 8.5-12.4 HG3 PRO 12 - HA ALA 60 far 0 63 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 8324 from cnoeabs.peaks (2.05, 3.96, 53.08 ppm; 5.41 A): 3 out of 4 assignments used, quality = 1.00: HG2 PRO 98 + HA ALA 60 OK 100 100 100 100 4.2-4.9 8327/2.1=76, ~9145=75...(19) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 3.5-4.5 ~8327=87, ~9145=75...(20) HB3 LYS 61 + HA ALA 60 OK 73 73 100 100 4.2-4.7 3.8/1644=86, ~8312=51...(13) HB3 GLN 62 - HA ALA 60 far 0 85 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 8325 from cnoeabs.peaks (1.61, 1.34, 16.46 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 97 + QB ALA 60 OK 99 100 100 99 3.0-3.6 3.1/11586=71...(13) HD3 LYS 61 - QB ALA 60 far 5 95 5 - 3.8-6.3 HD2 LYS 61 - QB ALA 60 far 0 95 0 - 4.7-6.3 HB3 LEU 64 - QB ALA 60 far 0 97 0 - 6.5-7.5 HG LEU 108 - QB ALA 60 far 0 100 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 8326 from cnoeabs.peaks (1.94, 1.34, 16.46 ppm; 4.30 A increased from 3.82 A): 3 out of 9 assignments used, quality = 1.00: HB3 PRO 98 + QB ALA 60 OK 99 99 100 100 3.4-4.4 2.3/8327=87...(8) HB2 GLN 62 + QB ALA 60 OK 67 85 100 79 3.9-4.3 4.0/8315=42, 2.9/9852=30...(5) HB2 MET 59 + QB ALA 60 OK 66 68 100 96 4.4-4.8 4.8=70, 3.0/10411=42...(8) HB2 LYS 61 - QB ALA 60 far 0 96 0 - 5.4-5.5 HG2 PRO 12 - QB ALA 60 far 0 85 0 - 6.3-11.5 HG3 PRO 12 - QB ALA 60 far 0 78 0 - 7.2-12.5 HB3 MET 11 - QB ALA 60 far 0 89 0 - 8.3-12.9 HB2 ARG 89 - QB ALA 60 far 0 96 0 - 9.7-11.5 HB ILE 56 - QB ALA 60 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8327 from cnoeabs.peaks (2.06, 1.34, 16.46 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 98 + QB ALA 60 OK 97 100 100 97 1.9-2.7 2.3/9145=55...(15) HG2 PRO 98 + QB ALA 60 OK 90 92 100 98 2.3-3.1 2.3/9145=55...(15) HB3 LYS 61 - QB ALA 60 poor 19 95 20 - 4.0-4.3 HB3 GLN 62 - QB ALA 60 far 0 99 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 8328 from cnoeabs.peaks (2.36, 1.34, 16.46 ppm; 4.53 A increased from 3.81 A): 3 out of 6 assignments used, quality = 0.99: HB2 PRO 98 + QB ALA 60 OK 95 95 100 100 4.1-4.5 2.3/8327=92, 10529=89...(12) HG3 MET 59 + QB ALA 60 OK 63 65 100 96 2.2-5.0 3.7/10411=43...(11) HG2 MET 59 + QB ALA 60 OK 51 76 70 96 3.3-5.4 1.8/10576=45...(10) HG2 GLN 25 - QB ALA 60 far 0 65 0 - 7.1-9.7 HG3 MET 11 - QB ALA 60 far 0 92 0 - 8.8-13.0 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8330 from cnoeabs.peaks (0.58, 3.62, 57.62 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA LYS 61 OK 100 100 100 100 2.3-2.7 8279=100, 8295/3.0=57...(12) QD1 ILE 58 - HA LYS 61 far 0 85 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 8331 from cnoeabs.peaks (0.59, 1.96, 30.27 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.90: QG2 ILE 58 + HB2 LYS 61 OK 90 90 100 100 4.0-4.4 8332/1.8=87, 8330/3.0=83...(13) Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (0.59, 2.07, 30.27 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 58 + HB3 LYS 61 OK 97 97 100 100 4.3-4.8 8279/3.0=88, 8273/1.8=85...(13) QD1 LEU 132 - HB2 GLU 131 far 0 74 0 - 5.5-7.0 QD1 ILE 58 - HB3 LYS 61 far 0 57 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8333 from cnoeabs.peaks (3.96, 3.62, 57.62 ppm; 5.04 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 60 + HA LYS 61 OK 100 100 100 100 4.8-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 8334 from cnoeabs.peaks (3.95, 1.26, 25.29 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.94: HA ALA 60 + HG3 LYS 61 OK 81 96 100 84 3.0-4.8 1644/4.9=45, 4.8/1653=22...(9) HA ALA 60 + HG2 LYS 61 OK 71 99 85 84 3.0-5.4 1644/4.9=45, 4.8/1653=23...(9) Violated in 1 structures by 0.01 A. Peak 8335 from cnoeabs.peaks (0.60, 2.94, 41.80 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 58 - HE2 LYS 61 far 12 81 15 - 3.5-7.1 QG2 ILE 58 - HE3 LYS 61 far 12 81 15 - 3.8-6.8 QD1 LEU 132 - HE2 LYS 85 far 0 73 0 - 9.1-11.8 QD1 LEU 132 - HE3 LYS 85 far 0 87 0 - 9.1-11.1 Violated in 17 structures by 0.89 A. Peak 8336 from cnoeabs.peaks (0.71, 2.94, 41.80 ppm; 4.45 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 87 + HE3 LYS 85 OK 91 92 100 99 1.9-4.5 10048/3.5=43...(29) QD1 LEU 87 + HE2 LYS 85 OK 78 78 100 99 1.9-4.7 10048/3.5=43...(29) QD2 LEU 87 + HE3 LYS 85 OK 32 92 35 99 3.7-6.3 8904/5.8=36...(30) QD2 LEU 87 - HE2 LYS 85 poor 20 79 25 - 4.1-6.5 QD2 LEU 87 - HE2 LYS 93 far 0 75 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 8342 from cnoeabs.peaks (0.90, 1.93, 32.69 ppm; 5.05 A increased from 4.25 A): 1 out of 7 assignments used, quality = 0.97: QG1 VAL 63 + HB2 GLN 62 OK 97 99 100 98 4.7-4.9 8343/1.8=76, 8340/4.6=45...(11) QG2 VAL 63 - HB2 GLN 62 far 0 63 0 - 6.4-6.7 QD1 ILE 101 - HB2 GLN 62 far 0 95 0 - 6.5-7.1 QD1 LEU 97 - HB2 GLN 62 far 0 87 0 - 6.8-7.8 QD2 LEU 29 - HB2 GLN 62 far 0 90 0 - 7.5-8.2 HB2 LEU 64 - HB2 GLN 62 far 0 83 0 - 8.3-8.7 QG2 ILE 101 - HB2 GLN 62 far 0 90 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 8343 from cnoeabs.peaks (0.91, 2.07, 32.69 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.88: QG1 VAL 63 + HB3 GLN 62 OK 88 99 100 90 3.4-3.6 8342/1.8=43, 8340/4.6=40...(11) QG2 VAL 63 - HB3 GLN 62 far 0 96 0 - 5.1-5.5 QD2 LEU 29 - HB3 GLN 62 far 0 100 0 - 6.1-6.8 QD1 ILE 101 - HB3 GLN 62 far 0 60 0 - 7.1-7.6 HB2 LEU 64 - HB3 GLN 62 far 0 100 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 8344 from cnoeabs.peaks (0.92, 2.29, 33.54 ppm; 4.45 A increased from 3.95 A): 2 out of 8 assignments used, quality = 0.92: QG1 VAL 63 + HG3 GLN 62 OK 85 96 95 94 4.2-5.5 8343/2.9=69, 8340/3.5=57...(7) QG2 VAL 63 + HG3 GLN 62 OK 48 99 65 75 4.8-6.6 ~8343=44, ~8342=36...(8) QG1 VAL 63 - HG2 GLN 62 far 5 95 5 - 4.8-5.5 HB2 LEU 64 - HG3 GLN 62 far 0 100 0 - 5.5-7.2 QG2 VAL 63 - HG2 GLN 62 far 0 98 0 - 5.6-6.5 QD2 LEU 29 - HG3 GLN 62 far 0 100 0 - 5.8-7.7 HB2 LEU 64 - HG2 GLN 62 far 0 100 0 - 5.9-6.8 QD2 LEU 29 - HG2 GLN 62 far 0 99 0 - 7.2-8.0 Violated in 1 structures by 0.04 A. Peak 8345 from cnoeabs.peaks (0.61, 2.29, 33.54 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.30: QD2 LEU 64 + HG3 GLN 62 OK 30 92 95 35 7.0-8.5 3.1/8344=11...(5) QD2 LEU 64 - HG2 GLN 62 far 5 91 5 - 7.2-8.1 QD1 ILE 56 - HG3 GLN 62 far 0 85 0 - 7.8-9.5 QD1 ILE 56 - HG2 GLN 62 far 0 84 0 - 8.4-9.5 Violated in 20 structures by 0.37 A. Peak 8346 from cnoeabs.peaks (0.59, 2.07, 32.69 ppm; 6.44 A): 1 out of 3 assignments used, quality = 0.96: QG2 ILE 58 + HB3 GLN 62 OK 96 97 100 100 4.3-4.6 8294/4.0=93, 8347/1.8=57...(7) QD1 ILE 56 - HB3 GLN 62 far 0 99 0 - 7.8-8.7 QD1 LEU 66 - HB3 GLN 62 far 0 95 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8347 from cnoeabs.peaks (0.58, 1.93, 32.69 ppm; 5.38 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 58 + HB2 GLN 62 OK 99 100 100 99 4.2-4.5 8294/4.0=85...(10) QD1 ILE 58 + HB2 GLN 62 OK 69 71 100 98 5.3-5.6 8350/8342=68...(9) QD1 ILE 56 - HB2 GLN 62 far 0 93 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 8348 from cnoeabs.peaks (0.56, 4.03, 62.73 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 58 + HA VAL 63 OK 100 100 100 100 1.8-2.0 8284=100, 8350/3.2=57...(19) QG2 ILE 58 + HA VAL 63 OK 90 90 100 100 2.9-3.2 8281=66, 3.1/8284=55...(30) QD1 LEU 66 - HA VAL 63 far 0 93 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (0.56, 1.99, 31.91 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 58 + HB VAL 63 OK 100 100 100 100 1.9-2.1 8350/2.1=88, 8351/2.1=81...(20) QG2 ILE 58 + HB VAL 63 OK 90 90 100 100 3.9-4.3 8272/2.1=60, 3.2/8363=55...(32) QD1 LEU 66 - HB VAL 63 far 0 93 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (0.57, 0.91, 21.64 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.91: QD1 ILE 58 + QG1 VAL 63 OK 91 93 100 98 2.3-2.7 8292=48, 8351/2.1=46...(23) QD1 ILE 56 - QG1 VAL 53 poor 10 39 25 - 2.5-4.1 QD1 ILE 56 - QG1 VAL 63 far 7 71 10 - 3.5-4.9 QG2 ILE 58 - QG1 VAL 63 far 0 99 0 - 3.6-3.9 QD1 LEU 66 - QG1 VAL 53 far 0 64 0 - 4.3-4.9 QD1 ILE 58 - QG1 VAL 53 far 0 56 0 - 6.4-7.5 QD1 LEU 66 - QG1 VAL 63 far 0 100 0 - 6.7-7.6 QG2 ILE 58 - QG1 VAL 53 far 0 63 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8351 from cnoeabs.peaks (0.56, 0.93, 20.65 ppm; 3.45 A increased from 3.07 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 58 + QG2 VAL 63 OK 100 100 100 100 3.1-3.4 8350/2.1=76...(28) QD1 LEU 66 - QG2 VAL 63 far 0 93 0 - 4.5-5.4 QG2 ILE 58 - QG2 VAL 63 far 0 90 0 - 4.7-4.9 Violated in 0 structures by 0.00 A. Peak 8352 from cnoeabs.peaks (1.66, 0.93, 20.65 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.63: HG LEU 26 + QG2 VAL 63 OK 63 65 100 96 2.3-2.9 9870/2.1=42, 2.1/8353=31...(16) HB3 LEU 26 - QG2 VAL 63 far 0 68 0 - 4.6-5.2 HB2 LEU 95 - QG2 VAL 63 far 0 100 0 - 5.8-6.4 HB2 PRO 57 - QG2 VAL 63 far 0 96 0 - 6.0-6.3 HG LEU 97 - QG2 VAL 63 far 0 78 0 - 7.3-8.3 HB2 MET 68 - QG2 VAL 63 far 0 100 0 - 8.4-8.8 HB2 LYS 114 - QG2 VAL 63 far 0 97 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 8353 from cnoeabs.peaks (1.15, 0.93, 20.65 ppm; 3.58 A increased from 3.18 A): 2 out of 5 assignments used, quality = 0.89: HG LEU 64 + QG2 VAL 63 OK 70 93 85 88 3.9-4.4 1834=34, 3.0/8352=34...(9) QD1 LEU 26 + QG2 VAL 63 OK 65 65 100 99 3.3-3.7 2.1/8352=69...(20) QG2 THR 18 - QG2 VAL 63 far 0 95 0 - 6.2-11.5 QD1 LEU 69 - QG2 VAL 63 far 0 93 0 - 6.7-6.9 QG2 THR 92 - QG2 VAL 63 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 8354 from cnoeabs.peaks (1.27, 4.03, 62.73 ppm; 3.68 A): 2 out of 12 assignments used, quality = 0.97: HG12 ILE 58 + HA VAL 63 OK 90 90 100 100 3.3-4.1 2.1/8284=77, 3.2/8281=50...(20) QG2 THR 99 + HB3 SER 100 OK 73 73 100 99 2.9-4.0 10118=96, 10160/1.8=59...(5) QG2 THR 102 - HB2 SER 103 far 7 66 10 - 3.9-5.1 HG13 ILE 58 - HA VAL 63 far 0 81 0 - 4.3-4.5 QB ALA 104 - HB2 SER 103 far 0 59 0 - 5.3-5.5 QB ALA 104 - HB3 SER 100 far 0 71 0 - 5.7-6.4 HB3 LEU 97 - HB3 SER 100 far 0 71 0 - 7.3-9.5 QG2 THR 102 - HB3 SER 100 far 0 79 0 - 7.9-8.9 HG2 LYS 61 - HA VAL 63 far 0 100 0 - 9.0-10.2 HG3 LYS 61 - HA VAL 63 far 0 97 0 - 9.0-10.2 HB3 LEU 97 - HA VAL 63 far 0 96 0 - 9.5-10.8 QB ALA 104 - HA VAL 63 far 0 96 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8356 from cnoeabs.peaks (1.16, 1.99, 31.91 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 26 - HB VAL 63 far 0 81 0 - 5.3-6.0 QG2 THR 18 - HB VAL 63 far 0 85 0 - 6.0-12.2 HG LEU 64 - HB VAL 63 far 0 83 0 - 6.4-7.0 QD1 LEU 69 - HB VAL 63 far 0 99 0 - 9.5-9.8 Violated in 20 structures by 0.73 A. Peak 8358 from cnoeabs.peaks (3.75, 0.93, 20.65 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.65: HA3 GLY 15 + QG2 VAL 63 OK 44 100 75 59 4.6-8.3 8285/8351=48, 10959/9835=19 HA2 GLY 15 + QG2 VAL 63 OK 37 100 65 57 5.0-8.5 8285/8351=49, 10959/9835=15 HA LEU 108 - QG2 VAL 63 far 0 60 0 - 8.8-9.1 Violated in 2 structures by 0.00 A. Peak 8359 from cnoeabs.peaks (3.33, 0.93, 20.65 ppm; 6.03 A): 2 out of 2 assignments used, quality = 0.95: HD2 PRO 57 + QG2 VAL 63 OK 82 95 100 87 4.1-4.4 8253/9866=45...(8) HD3 PRO 57 + QG2 VAL 63 OK 74 97 100 76 5.5-5.9 3.8/10867=38...(7) Violated in 0 structures by 0.00 A. Peak 8360 from cnoeabs.peaks (2.39, 0.93, 20.65 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 25 + QG2 VAL 63 OK 93 96 100 98 2.3-3.6 2.9/9867=44, 2.9/9830=38...(28) HG2 GLN 25 + QG2 VAL 63 OK 93 100 95 98 1.9-4.0 2.9/9867=44, 2.9/9830=38...(29) HG2 MET 59 - QG2 VAL 63 far 0 99 0 - 5.1-7.7 HG3 MET 59 - QG2 VAL 63 far 0 100 0 - 5.5-8.1 QE MET 46 - QG2 VAL 63 far 0 63 0 - 8.6-9.6 HG3 MET 11 - QG2 VAL 63 far 0 93 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 8361 from cnoeabs.peaks (2.40, 0.91, 21.64 ppm; 3.87 A): 3 out of 13 assignments used, quality = 1.00: HG3 GLN 25 + QG1 VAL 63 OK 100 100 100 100 2.0-3.3 2.9/9873=64, 8360/2.1=42...(25) HG2 GLN 25 + QG1 VAL 63 OK 94 95 100 100 1.8-3.3 2.9/9873=64, 2.9/9872=42...(25) QE MET 46 + QG1 VAL 53 OK 51 52 100 100 3.9-4.5 10699/2.1=75...(22) HG2 MET 46 - QG1 VAL 53 far 0 58 0 - 5.1-5.7 HG2 MET 59 - QG1 VAL 63 far 0 89 0 - 6.1-8.6 HG3 MET 59 - QG1 VAL 63 far 0 95 0 - 6.4-8.8 HG3 MET 11 - QG1 VAL 63 far 0 71 0 - 7.2-15.0 HG2 GLN 47 - QG1 VAL 53 far 0 39 0 - 8.2-9.3 HG3 GLN 47 - QG1 VAL 53 far 0 39 0 - 8.7-9.4 HG2 MET 68 - QG1 VAL 63 far 0 57 0 - 8.7-9.4 HG2 GLN 25 - QG1 VAL 53 far 0 57 0 - 8.9-10.5 HG3 GLN 25 - QG1 VAL 53 far 0 65 0 - 9.1-10.5 HG2 MET 59 - QG1 VAL 53 far 0 52 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 8362 from cnoeabs.peaks (4.42, 0.93, 20.65 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.96: HA ILE 58 + QG2 VAL 63 OK 96 96 100 100 4.0-4.3 8363/2.1=86, 9877/2.1=77...(20) HA PRO 57 - QG2 VAL 63 far 0 97 0 - 5.9-6.3 HA ASP 40 - QG2 VAL 63 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8363 from cnoeabs.peaks (4.42, 1.99, 31.91 ppm; 3.92 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.88: HA ILE 58 + HB VAL 63 OK 88 89 100 100 3.7-3.9 9877/2.1=56, 8362/2.1=55...(17) HA PRO 57 - HB VAL 63 far 0 99 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 8364 from cnoeabs.peaks (4.46, 4.03, 62.73 ppm; 3.04 A): 2 out of 3 assignments used, quality = 0.85: HA SER 103 + HB2 SER 103 OK 62 62 100 100 2.6-3.0 3.0=100 HA ILE 58 + HA VAL 63 OK 62 65 100 94 1.8-2.0 10955=34, 3.2/8281=34...(16) HA SER 103 - HB3 SER 100 far 0 74 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 8366 from cnoeabs.peaks (4.67, 0.93, 20.65 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 62 - QG2 VAL 63 far 0 98 0 - 5.2-5.4 HA ARG 55 - QG2 VAL 63 far 0 81 0 - 6.4-7.3 HA GLN 111 - QG2 VAL 63 far 0 65 0 - 8.9-9.5 HA MET 11 - QG2 VAL 63 far 0 99 0 - 9.0-17.1 Violated in 20 structures by 1.10 A. Peak 8367 from cnoeabs.peaks (7.82, 0.93, 20.65 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.96: H LEU 26 + QG2 VAL 63 OK 96 97 100 100 3.2-3.9 10866=73, 9832/2.1=59...(15) H TYR 27 - QG2 VAL 63 far 0 100 0 - 5.4-6.1 H TRP 17 - QG2 VAL 63 far 0 78 0 - 7.1-10.7 H ARG 55 - QG2 VAL 63 far 0 73 0 - 8.1-8.9 Violated in 1 structures by 0.00 A. Peak 8368 from cnoeabs.peaks (2.07, 1.62, 42.22 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.51: HB2 LEU 26 + HB3 LEU 26 OK 51 51 100 100 1.8-1.8 1.8=100 HB3 GLN 25 - HB3 LEU 26 far 0 25 0 - 5.5-7.2 HB3 LYS 36 - HB3 LEU 26 far 0 32 0 - 6.2-7.9 HA ARG 35 - HB3 LEU 26 far 0 49 0 - 6.5-8.1 HB3 GLN 62 - HB3 LEU 64 far 0 100 0 - 7.7-8.1 HB3 GLN 25 - HB3 LEU 64 far 0 60 0 - 8.3-9.6 HB2 LEU 26 - HB3 LEU 64 far 0 99 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 8373 from cnoeabs.peaks (2.14, 0.63, 25.34 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 111 + QD2 LEU 64 OK 90 90 100 100 2.3-3.8 1.8/8372=74...(18) HB VAL 73 - QD2 LEU 64 far 0 68 0 - 7.9-8.3 HB2 GLN 25 - QD2 LEU 64 far 0 81 0 - 8.1-10.3 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 8374 from cnoeabs.peaks (2.35, 0.63, 25.34 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.63: HG2 MET 59 + QD2 LEU 64 OK 63 63 100 100 3.4-5.0 3.4/11013=100, ~10988=68...(29) Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (3.69, 0.86, 22.38 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.26: HA ILE 91 + QD1 LEU 64 OK 26 96 100 27 6.6-6.9 8969/1852=15...(3) HA THR 107 - QD1 LEU 64 poor 20 78 25 - 6.9-8.0 HA ILE 91 - QD2 LEU 97 far 7 74 10 - 7.3-7.7 HA THR 107 - QD2 LEU 97 far 0 57 0 - 8.7-9.5 Violated in 5 structures by 0.02 A. Peak 8378 from cnoeabs.peaks (2.37, 0.86, 22.38 ppm; 4.97 A increased from 3.97 A): 5 out of 11 assignments used, quality = 1.00: HG2 MET 59 + QD1 LEU 64 OK 91 97 95 99 4.2-5.7 ~11013=51, ~10409=48...(24) HG2 MET 59 + QD2 LEU 97 OK 76 76 100 100 2.9-5.0 3.0/10131=60, ~9129=54...(29) HG3 MET 59 + QD2 LEU 97 OK 70 70 100 100 2.4-5.4 3.0/10131=60, ~9129=54...(28) HG3 MET 59 + QD1 LEU 64 OK 32 92 35 100 3.9-6.4 ~11013=51, ~10409=48...(25) HB ILE 91 + QD1 LEU 64 OK 30 92 70 46 5.4-5.6 3.0/8376=38, 9930/1852=8...(4) HG2 GLN 25 - QD2 LEU 97 far 0 70 0 - 5.8-7.1 HG3 GLN 25 - QD2 LEU 97 far 0 43 0 - 6.0-7.2 HG3 GLN 25 - QD1 LEU 64 far 0 60 0 - 6.4-7.9 HG2 GLN 25 - QD1 LEU 64 far 0 92 0 - 6.5-7.5 HB2 PRO 98 - QD2 LEU 97 far 0 51 0 - 6.6-7.0 HB ILE 91 - QD2 LEU 97 far 0 70 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8381 from cnoeabs.peaks (0.96, 2.47, 38.94 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HB2 ASP 65 OK 100 100 100 100 1.8-3.4 8065=100, 2.1/8066=76...(17) HG3 ARG 35 - HB2 ASP 65 far 0 100 0 - 5.7-10.6 QD1 LEU 116 - HB2 ASP 65 far 0 60 0 - 5.9-7.3 HB2 LEU 39 - HB2 ASP 65 far 0 83 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 8382 from cnoeabs.peaks (0.78, 2.47, 38.94 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 95 + HB2 ASP 65 OK 99 100 100 99 2.3-3.9 8730/1.8=84...(15) QD2 LEU 72 - HB2 ASP 65 far 0 83 0 - 5.6-7.3 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 7.4-9.1 QD1 LEU 72 - HB2 ASP 65 far 0 73 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 8383 from cnoeabs.peaks (0.94, 3.04, 38.94 ppm; 4.32 A): 2 out of 11 assignments used, quality = 0.94: QD1 LEU 29 + HB3 ASP 65 OK 85 85 100 100 1.8-3.8 8381/1.8=84, 2.1/8068=77...(23) QD2 LEU 29 + HB3 ASP 65 OK 63 63 100 100 2.0-4.0 ~8065=64, ~8065=63...(22) QG2 VAL 63 - HB3 ASP 65 far 0 90 0 - 5.1-5.7 HG3 ARG 35 - HB3 ASP 65 far 0 87 0 - 5.3-10.6 QG2 ILE 91 - HB3 ASP 65 far 0 90 0 - 5.4-7.3 QD2 LEU 29 - HB2 TYR 27 far 0 34 0 - 5.7-6.2 HG3 ARG 35 - HB2 TYR 27 far 0 50 0 - 6.0-8.4 QD1 LEU 29 - HB2 TYR 27 far 0 49 0 - 6.0-7.1 HB2 LEU 64 - HB3 ASP 65 far 0 73 0 - 6.1-7.2 QG2 VAL 63 - HB2 TYR 27 far 0 53 0 - 7.1-8.0 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 8384 from cnoeabs.peaks (0.78, 3.04, 38.94 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.9-4.0 8730=87, 8382/1.8=85...(20) QD2 LEU 72 - HB3 ASP 65 far 0 90 0 - 5.7-6.9 QG2 VAL 73 - HB3 ASP 65 far 0 78 0 - 7.3-9.0 QD1 LEU 72 - HB3 ASP 65 far 0 83 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 8385 from cnoeabs.peaks (1.73, 4.35, 52.40 ppm; 4.99 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.85: HG LEU 66 + HA ASP 65 OK 85 100 85 100 4.3-6.1 6640/6634=85...(13) HB3 LEU 95 - HA ASP 65 poor 17 68 25 - 5.5-5.8 Violated in 3 structures by 0.14 A. Peak 8386 from cnoeabs.peaks (1.16, 4.35, 52.40 ppm; 4.18 A increased from 3.52 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 26 + HA ASP 65 OK 89 89 100 100 3.8-4.3 10562=80, 2.1/10901=78...(21) HG LEU 64 + HA ASP 65 OK 71 73 100 97 4.1-4.3 2.1/11427=38...(12) QD1 LEU 69 - HA ASP 65 far 0 100 0 - 5.4-5.9 QG2 THR 92 - HA ASP 65 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8387 from cnoeabs.peaks (0.94, 4.35, 52.40 ppm; 3.68 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 29 + HA ASP 65 OK 85 85 100 100 1.8-2.2 8062=77, 2.1/8059=58...(22) QG2 VAL 63 + HA ASP 65 OK 77 90 100 85 3.5-3.6 11453/3.0=36, 11306=26...(10) QD2 LEU 29 + HA ASP 65 OK 63 63 100 100 1.8-2.7 2.1/8062=73, 8383/3.0=41...(20) HB2 LEU 64 - HA ASP 65 far 0 73 0 - 5.6-5.9 HG3 ARG 35 - HA ASP 65 far 0 87 0 - 6.6-10.1 QG2 ILE 91 - HA ASP 65 far 0 90 0 - 7.5-7.9 HB2 LEU 108 - HA ASP 65 far 0 93 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 8388 from cnoeabs.peaks (0.69, 4.35, 52.40 ppm; 5.88 A): 2 out of 3 assignments used, quality = 0.90: QD2 LEU 66 + HA ASP 65 OK 71 71 100 100 3.3-5.7 2.1/8385=94, 2.1/9885=90...(9) QD2 LEU 39 + HA ASP 65 OK 66 68 100 97 4.3-4.8 6652/8398=62...(10) HB3 LEU 116 - HA ASP 65 far 0 92 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8390 from cnoeabs.peaks (1.01, 3.82, 56.99 ppm; 3.61 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + HA LEU 66 OK 99 100 100 99 3.4-4.1 2.1/9372=56...(22) QD2 LEU 69 + HA LEU 66 OK 99 100 100 99 2.4-2.9 8462=70, 8478/11154=48...(12) QD1 LEU 116 + HA LEU 66 OK 84 85 100 99 1.9-3.3 9372=52, 9393/1907=44...(23) HB2 LEU 116 - HA LEU 66 far 0 60 0 - 5.3-6.6 HB2 LEU 39 - HA LEU 66 far 0 63 0 - 7.1-8.6 QG2 THR 110 - HA LEU 66 far 0 73 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8391 from cnoeabs.peaks (0.98, 1.57, 43.18 ppm; 4.82 A): 5 out of 7 assignments used, quality = 1.00: QD1 LEU 116 + HB2 LEU 66 OK 100 100 100 100 3.5-4.9 10690/1.8=95, 10689=92...(30) QD2 LEU 116 + HB2 LEU 66 OK 73 73 100 100 3.4-4.0 2.1/10689=73, ~10690=68...(32) QD1 LEU 29 + HB2 LEU 66 OK 71 76 100 93 3.1-3.9 11442/3.9=70...(8) QD2 LEU 69 + HB2 LEU 66 OK 71 71 100 100 5.0-5.4 8478/3.1=53, 8462/3.0=46...(20) HB2 LEU 39 + HB2 LEU 66 OK 65 100 65 100 4.2-5.9 3.2/11496=75, ~11497=49...(34) HG3 ARG 35 - HB2 LEU 66 far 0 73 0 - 7.1-10.3 QG2 THR 51 - HB2 LEU 66 far 0 71 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8392 from cnoeabs.peaks (1.00, 1.45, 43.18 ppm; 4.64 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 116 + HB3 LEU 66 OK 99 99 100 100 1.9-2.6 11090/1.8=89...(34) QD2 LEU 69 + HB3 LEU 66 OK 98 98 100 100 4.4-4.9 8478/3.1=85, 8462/3.0=72...(22) QD1 LEU 116 + HB3 LEU 66 OK 97 97 100 100 2.0-3.5 10690=83, 9393/3.1=81...(32) HB2 LEU 39 - HB3 LEU 66 poor 17 83 20 - 5.2-6.9 Violated in 0 structures by 0.00 A. Peak 8393 from cnoeabs.peaks (7.51, 3.82, 56.99 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.78: H TYR 70 + HA LEU 66 OK 78 78 100 100 4.0-4.3 4.0/1879=59, 4.8/8462=56...(14) H LEU 95 - HA LEU 66 far 0 68 0 - 8.5-9.1 HE22 GLN 25 - HA LEU 66 far 0 96 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 8394 from cnoeabs.peaks (6.97, 0.67, 24.82 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.80: QE PHE 43 + QD2 LEU 66 OK 80 81 100 99 1.7-3.7 2.2/8395=72, 9904/2.1=53...(17) QD PHE 38 - QD2 LEU 66 far 0 96 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 8395 from cnoeabs.peaks (6.73, 0.67, 24.82 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.85: HZ PHE 43 + QD2 LEU 66 OK 85 87 100 98 2.0-3.8 2.2/8394=72, ~9904=38...(19) QE TYR 70 - QD2 LEU 66 far 0 65 0 - 5.6-9.7 Violated in 0 structures by 0.00 A. Peak 8396 from cnoeabs.peaks (6.28, 4.19, 58.85 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 38 + HA PHE 67 OK 95 99 100 96 2.0-2.3 2.2/9868=68, 8397/2.8=39...(13) Violated in 0 structures by 0.00 A. Peak 8400 from cnoeabs.peaks (4.33, 0.67, 24.82 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.84: HA ILE 56 + QD2 LEU 66 OK 84 85 100 99 3.6-4.7 3.2/9901=79, 3.8/8402=57...(13) HA ASP 65 - QD2 LEU 66 far 11 71 15 - 3.3-5.7 HA TYR 70 - QD2 LEU 66 far 0 100 0 - 7.6-8.3 Violated in 1 structures by 0.00 A. Peak 8402 from cnoeabs.peaks (3.34, 0.67, 24.82 ppm; 4.37 A increased from 4.11 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD2 LEU 66 OK 99 100 100 99 2.5-4.5 4.2/9901=56, 3.8/8400=49...(17) HD3 PRO 57 + QD2 LEU 66 OK 94 100 95 99 3.7-5.0 4.2/9901=56, 3.8/8400=49...(16) HB3 PHE 38 - QD2 LEU 66 far 0 89 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8403 from cnoeabs.peaks (2.95, 0.67, 24.82 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: HB2 TYR 115 + QD2 LEU 66 OK 100 100 100 100 1.8-4.6 11113=81, 9860/2.1=80...(27) HB3 PHE 67 - QD2 LEU 66 far 0 100 0 - 5.8-6.7 HB3 TYR 27 - QD2 LEU 66 far 0 87 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 8404 from cnoeabs.peaks (2.71, 0.67, 24.82 ppm; 5.39 A): 1 out of 7 assignments used, quality = 0.90: HB3 TYR 115 + QD2 LEU 66 OK 90 90 100 100 2.4-4.5 9897/2.1=96, 1.8/8403=93...(27) HB3 MET 46 - QD2 LEU 66 far 9 93 10 - 5.8-9.3 HB2 PHE 43 - QD2 LEU 66 far 4 83 5 - 5.9-8.0 HB3 TYR 70 - QD2 LEU 66 far 0 78 0 - 6.1-7.2 HB2 PHE 38 - QD2 LEU 66 far 0 78 0 - 7.7-8.8 HB3 ASP 16 - QD2 LEU 66 far 0 98 0 - 8.5-16.3 HB3 GLU 120 - QD2 LEU 66 far 0 85 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 8405 from cnoeabs.peaks (0.30, 0.67, 24.82 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 42 + QD2 LEU 66 OK 93 99 95 99 1.9-4.2 8405=80, 9893/2.1=55...(19) QD1 ILE 91 - QD2 LEU 66 far 0 78 0 - 9.3-10.4 Violated in 3 structures by 0.08 A. Peak 8412 from cnoeabs.peaks (0.97, 4.19, 58.85 ppm; 6.02 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 39 + HA PHE 67 OK 100 100 100 100 5.8-6.2 3.2/8413=83, ~6652=66...(19) QD1 LEU 116 + HA PHE 67 OK 93 93 100 100 3.6-4.3 9399/6700=70...(18) QD1 LEU 29 + HA PHE 67 OK 93 93 100 100 3.6-4.2 ~10536=66, 8407/2.8=54...(22) HG3 ARG 35 - HA PHE 67 poor 7 92 25 29 5.0-8.4 11527/3.0=11, ~10903=11 Violated in 0 structures by 0.00 A. Peak 8414 from cnoeabs.peaks (6.82, 1.91, 15.10 ppm; 4.18 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 67 + QE MET 68 OK 99 100 100 99 3.8-4.1 8524/8426=62...(16) H LYS 76 - QE MET 68 far 0 57 0 - 7.6-7.9 HD21 ASN 96 - QE MET 68 far 0 89 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8415 from cnoeabs.peaks (6.82, 2.54, 31.81 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 67 + HG3 MET 68 OK 100 100 100 100 3.8-5.1 8417/1.8=91...(14) HD21 ASN 96 - HG3 MET 68 far 0 89 0 - 9.2-10.0 Violated in 2 structures by 0.01 A. Peak 8417 from cnoeabs.peaks (6.83, 2.43, 31.81 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 67 + HG2 MET 68 OK 98 99 100 99 2.1-3.6 8415/1.8=60, 8414/3.3=58...(15) QD PHE 67 - HB3 PRO 33 far 0 94 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8418 from cnoeabs.peaks (7.30, 2.43, 31.81 ppm; 5.36 A increased from 4.29 A): 3 out of 5 assignments used, quality = 1.00: H PHE 67 + HG2 MET 68 OK 97 97 100 100 4.9-5.2 6664/6674=87...(18) H ASP 30 + HG2 MET 68 OK 96 99 100 97 4.6-5.4 3.6/10847=66...(11) H ARG 35 + HB3 PRO 33 OK 91 92 100 99 5.3-5.9 6172/6158=86...(9) HZ2 TRP 17 - HG2 MET 11 far 8 76 10 - 5.5-9.1 H ARG 35 - HG2 MET 68 far 0 98 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 8419 from cnoeabs.peaks (7.32, 1.91, 15.10 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: H ASP 30 - QE MET 68 far 0 96 0 - 6.4-7.0 H PHE 67 - QE MET 68 far 0 60 0 - 6.5-6.6 H ARG 35 - QE MET 68 far 0 98 0 - 8.7-9.7 Violated in 20 structures by 1.77 A. Peak 8420 from cnoeabs.peaks (4.27, 1.91, 15.10 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 95 + QE MET 68 OK 97 100 100 97 3.6-4.2 10942/3.3=61...(10) HA ARG 89 - QE MET 68 far 0 83 0 - 9.3-9.8 HB THR 99 - QE MET 68 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 8421 from cnoeabs.peaks (3.97, 1.91, 15.10 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.96: HA3 GLY 94 + QE MET 68 OK 90 95 100 95 1.9-2.3 9258/9943=53...(11) HA LEU 69 + QE MET 68 OK 62 63 100 99 4.5-4.7 2.9/1998=60, 4.9/1992=50...(24) HA LEU 29 - QE MET 68 far 0 63 0 - 6.7-7.4 HA GLU 75 - QE MET 68 far 0 99 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 8422 from cnoeabs.peaks (2.97, 1.91, 15.10 ppm; 5.26 A increased from 4.43 A): 2 out of 5 assignments used, quality = 1.00: HA VAL 71 + QE MET 68 OK 99 99 100 100 4.7-5.1 3.2/8425=98...(14) HB3 PHE 67 + QE MET 68 OK 94 95 100 100 5.4-5.9 2.6/8414=91...(13) HB2 ASP 30 - QE MET 68 poor 19 95 20 - 5.5-6.3 HE3 LYS 93 - QE MET 68 far 0 71 0 - 7.8-10.0 HE2 LYS 93 - QE MET 68 far 0 92 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (1.17, 1.91, 15.10 ppm; 4.86 A increased from 4.32 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 69 + QE MET 68 OK 100 100 100 100 4.7-4.8 6694/1998=64...(21) HB2 LEU 72 + QE MET 68 OK 100 100 100 100 4.6-4.8 3.1/9943=82, 3.4/8454=80...(13) QG2 THR 92 - QE MET 68 far 0 93 0 - 6.8-7.1 HG2 LYS 76 - QE MET 68 far 0 100 0 - 7.0-7.4 QD1 LEU 26 - QE MET 68 far 0 97 0 - 8.2-8.7 HB3 LEU 108 - QE MET 68 far 0 87 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (0.76, 1.91, 15.10 ppm; 2.50 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 72 + QE MET 68 OK 87 100 100 87 1.6-1.7 2.1/9943=28...(18) QD2 LEU 95 + QE MET 68 OK 82 95 100 87 2.5-2.7 8427/1996=28...(26) QD1 LEU 72 - QE MET 68 far 0 99 0 - 3.5-3.6 QG2 VAL 73 - QE MET 68 far 0 98 0 - 5.7-6.0 QG2 THR 74 - QE MET 68 far 0 85 0 - 6.8-7.2 QD1 LEU 108 - QE MET 68 far 0 87 0 - 7.1-7.5 QD1 LEU 79 - QE MET 68 far 0 89 0 - 9.1-9.6 QD2 LEU 126 - QE MET 68 far 0 68 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8425 from cnoeabs.peaks (0.58, 1.91, 15.10 ppm; 2.88 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 71 + QE MET 68 OK 98 100 100 98 2.5-2.9 8514=51, 2.1/8426=48...(18) QD1 LEU 66 - QE MET 68 far 0 100 0 - 7.6-7.8 QD1 ILE 56 - QE MET 68 far 0 83 0 - 9.5-10.4 Violated in 1 structures by 0.00 A. Peak 8426 from cnoeabs.peaks (0.23, 1.91, 15.10 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QE MET 68 OK 100 100 100 100 3.0-3.3 8520=82, 2.1/8425=78...(17) Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (0.77, 2.54, 31.81 ppm; 3.24 A increased from 3.05 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 95 + HG3 MET 68 OK 98 99 100 99 2.9-3.1 10095=65, 9076/1.8=53...(21) QD2 LEU 72 - HG3 MET 68 far 0 98 0 - 4.2-4.5 QD1 LEU 72 - HG3 MET 68 far 0 95 0 - 6.8-7.1 QG2 VAL 73 - HG3 MET 68 far 0 92 0 - 8.2-8.5 QD1 LEU 108 - HG3 MET 68 far 0 73 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8428 from cnoeabs.peaks (0.78, 2.43, 31.81 ppm; 3.83 A increased from 3.23 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 95 + HG2 MET 68 OK 100 100 100 100 3.7-3.8 9076=100, 8427/1.8=82...(24) QD2 LEU 72 - HG2 MET 68 far 0 83 0 - 4.9-5.0 QD1 LEU 72 - HG2 MET 68 far 0 73 0 - 7.4-7.6 QG2 VAL 73 - HG2 MET 68 far 0 68 0 - 8.3-8.6 QG2 THR 74 - HG2 MET 68 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8429 from cnoeabs.peaks (0.78, 1.82, 30.27 ppm; 3.32 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 95 + HB3 MET 68 OK 99 100 100 99 1.8-1.9 8430/1.8=54, 8427/2.9=50...(21) QG1 VAL 80 + HB VAL 80 OK 78 78 100 100 2.1-2.1 2.1=100 QD2 LEU 72 - HB3 MET 68 far 0 83 0 - 4.2-4.5 QD1 ILE 136 - HB VAL 80 far 0 58 0 - 5.8-6.1 QD1 LEU 79 - HB VAL 80 far 0 90 0 - 5.8-6.1 QG2 VAL 73 - HB3 MET 68 far 0 68 0 - 6.6-6.9 QD1 LEU 72 - HB3 MET 68 far 0 73 0 - 6.8-7.1 QD2 LEU 126 - HB VAL 80 far 0 86 0 - 7.1-7.7 QG2 THR 74 - HB VAL 80 far 0 90 0 - 8.1-8.4 QG2 VAL 73 - HB VAL 80 far 0 56 0 - 8.1-8.3 QG2 THR 74 - HB3 MET 68 far 0 100 0 - 8.9-9.2 QD1 ILE 136 - HB2 ARG 141 far 0 69 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8430 from cnoeabs.peaks (0.79, 1.66, 30.27 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 95 + HB2 MET 68 OK 97 98 100 98 1.7-1.8 10095/2.9=41...(25) QD2 LEU 72 + HB2 MET 68 OK 40 71 100 56 2.7-3.1 8424/1965=14...(10) QD1 LEU 95 - HB2 MET 68 far 0 57 0 - 4.2-4.4 QD1 LEU 72 - HB2 MET 68 far 0 60 0 - 5.4-5.7 QG2 THR 74 - HB2 MET 68 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8433 from cnoeabs.peaks (0.22, 2.43, 31.81 ppm; 6.32 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 71 + HG2 MET 68 OK 90 90 100 100 4.4-4.6 8439/3.7=97, 8426/3.3=94...(18) Violated in 0 structures by 0.00 A. Peak 8434 from cnoeabs.peaks (0.57, 2.54, 31.81 ppm; 6.19 A increased from 5.50 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 71 + HG3 MET 68 OK 97 97 100 100 5.8-6.2 8425/1996=100...(15) QD1 LEU 66 - HG3 MET 68 far 0 100 0 - 8.2-8.5 QD1 ILE 56 - HG3 MET 68 far 0 71 0 - 9.5-10.3 Violated in 1 structures by 0.00 A. Peak 8435 from cnoeabs.peaks (0.24, 2.54, 31.81 ppm; 5.81 A increased from 5.47 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + HG3 MET 68 OK 100 100 100 100 5.3-5.5 8426/1996=99...(18) Violated in 0 structures by 0.00 A. Peak 8438 from cnoeabs.peaks (0.59, 3.84, 55.33 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.7-3.8 2.1/8506=85, 2.1/2085=74...(15) QD1 LEU 66 - HA MET 68 far 0 96 0 - 7.4-7.7 QG2 ILE 58 - HA ALA 104 far 0 81 0 - 9.0-9.6 QD1 LEU 66 - HA ALA 104 far 0 78 0 - 9.7-10.4 QD1 ILE 56 - HA MET 68 far 0 98 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8439 from cnoeabs.peaks (0.23, 3.84, 55.33 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + HA MET 68 OK 100 100 100 100 2.4-2.6 8506=99, 2.1/2085=67...(16) Violated in 0 structures by 0.00 A. Peak 8444 from cnoeabs.peaks (2.99, 3.84, 55.33 ppm; 5.23 A increased from 4.65 A): 1 out of 3 assignments used, quality = 0.87: HA VAL 71 + HA MET 68 OK 87 87 100 100 5.1-5.2 3.2/8506=95, 2.9/6719=93...(9) HD3 ARG 35 - HA MET 68 far 4 73 5 - 5.8-11.0 HB2 ASP 30 - HA MET 68 far 0 96 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8445 from cnoeabs.peaks (3.04, 2.54, 31.81 ppm; 5.95 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + HG3 MET 68 OK 100 100 100 100 3.1-4.1 11480/2.9=90...(17) HD3 ARG 35 - HG3 MET 68 far 8 78 10 - 6.1-10.9 HB2 PHE 67 - HG3 MET 68 far 0 100 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 8446 from cnoeabs.peaks (3.05, 2.43, 31.81 ppm; 4.69 A): 3 out of 6 assignments used, quality = 1.00: HB3 ASP 65 + HG2 MET 68 OK 99 99 100 100 2.6-4.3 11480/2.9=64...(19) HB3 ASP 30 + HG2 MET 68 OK 61 83 100 74 3.3-4.3 8450/3.3=44, 1.8/8447=22...(8) HB2 PHE 67 + HG2 MET 68 OK 25 99 25 100 5.2-5.5 2.6/8417=78, 4.4/6674=61...(14) HB2 HIS 10 - HG2 MET 11 far 5 90 5 - 3.8-7.8 HE2 LYS 34 - HB3 PRO 33 far 0 94 0 - 5.9-7.3 HE3 LYS 34 - HB3 PRO 33 far 0 90 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 8447 from cnoeabs.peaks (2.94, 2.43, 31.81 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.98: HB3 PHE 67 + HG2 MET 68 OK 93 93 100 100 3.4-3.9 2.6/8417=100...(18) HE3 LYS 61 + HG2 MET 11 OK 41 91 45 99 4.9-9.8 10879/3.0=95...(6) HE2 LYS 61 + HG2 MET 11 OK 40 91 45 97 4.7-9.7 ~10879=79, ~9764=46...(6) HD2 ARG 35 - HB3 PRO 33 poor 18 61 30 - 6.0-11.0 HD2 ARG 35 - HG2 MET 68 lone 3 68 65 8 4.2-9.2 3.0/9915=5 HB2 HIS 14 - HG2 MET 11 far 0 82 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 8450 from cnoeabs.peaks (3.04, 1.91, 15.10 ppm; 5.17 A increased from 4.59 A): 2 out of 7 assignments used, quality = 1.00: HB3 ASP 65 + QE MET 68 OK 99 100 100 99 4.7-5.6 11480/4.2=62...(12) HB3 ASP 30 + QE MET 68 OK 46 68 100 67 4.4-5.1 8446/3.3=32, 2760=24...(6) HD3 ARG 35 - QE MET 68 far 0 68 0 - 5.9-10.7 HB2 PHE 67 - QE MET 68 far 0 100 0 - 6.7-6.8 HE3 LYS 34 - QE MET 68 far 0 89 0 - 8.8-11.4 HE2 LYS 34 - QE MET 68 far 0 95 0 - 9.1-10.8 HB3 TRP 88 - QE MET 68 far 0 68 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 8451 from cnoeabs.peaks (3.68, 1.91, 15.10 ppm; 6.25 A): 2 out of 2 assignments used, quality = 0.88: HA ILE 91 + QE MET 68 OK 68 73 100 93 4.5-4.9 3.2/11577=44...(9) HA THR 92 + QE MET 68 OK 61 73 100 83 6.0-6.3 9061/8420=44...(7) Violated in 0 structures by 0.00 A. Peak 8454 from cnoeabs.peaks (8.57, 1.91, 15.10 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.99: H LEU 72 + QE MET 68 OK 99 100 100 99 2.9-3.2 2103/8425=59...(15) Violated in 0 structures by 0.00 A. Peak 8455 from cnoeabs.peaks (8.30, 1.91, 15.10 ppm; 4.38 A increased from 4.12 A): 1 out of 3 assignments used, quality = 1.00: H VAL 71 + QE MET 68 OK 100 100 100 100 3.8-4.2 2092/8426=83...(15) H THR 99 - QE MET 68 far 0 93 0 - 9.9-11.3 H LEU 39 - QE MET 68 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8457 from cnoeabs.peaks (6.93, 1.17, 23.77 ppm; 3.72 A increased from 3.50 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 112 + QD1 LEU 69 OK 100 100 100 100 3.5-3.6 8459/2.1=68...(18) H LEU 29 - QD1 LEU 69 far 0 83 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8458 from cnoeabs.peaks (6.53, 1.17, 23.77 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 88 + QD1 LEU 69 OK 98 100 100 98 2.5-3.0 8555/8595=59...(12) Violated in 0 structures by 0.00 A. Peak 8459 from cnoeabs.peaks (6.94, 1.01, 26.03 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.97: QD TYR 112 + QD2 LEU 69 OK 97 99 100 98 1.9-2.8 8457/2.1=68, 4709/2.1=43...(15) QD PHE 38 - QD2 LEU 69 far 0 65 0 - 7.9-8.3 QD PHE 23 - QD2 LEU 69 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8460 from cnoeabs.peaks (6.91, 1.86, 26.80 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 112 + HG LEU 69 OK 92 92 100 100 1.8-2.0 8457/2.1=83...(18) HE21 GLN 111 - HG LEU 69 far 0 60 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8461 from cnoeabs.peaks (3.19, 1.17, 23.77 ppm; 6.22 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 73 + QD1 LEU 69 OK 100 100 100 100 5.5-5.7 3.2/8595=100...(19) HB3 TYR 117 - QD1 LEU 69 far 0 57 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8462 from cnoeabs.peaks (3.83, 1.01, 26.03 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 69 OK 100 100 100 100 2.4-2.9 11154/8478=60...(12) HA THR 110 - QD2 LEU 69 far 0 96 0 - 6.7-7.4 HA MET 68 - QD2 LEU 69 far 0 89 0 - 6.7-6.8 HA ALA 104 - QD2 LEU 69 far 0 92 0 - 7.2-7.7 HD2 PRO 118 - QD2 LEU 69 far 0 100 0 - 8.1-8.9 HA LEU 72 - QD2 LEU 69 far 0 73 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 8463 from cnoeabs.peaks (3.23, 1.01, 26.03 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.68: HB2 TYR 112 + QD2 LEU 69 OK 68 68 100 100 1.7-2.2 2.7/8459=98, 4.0/9297=80...(19) HB3 TYR 117 - QD2 LEU 69 far 0 98 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 8464 from cnoeabs.peaks (3.37, 1.01, 26.03 ppm; 6.11 A increased from 5.75 A): 1 out of 2 assignments used, quality = 0.25: HD2 PRO 57 + QD2 LEU 69 OK 25 60 100 41 5.6-6.0 8521/8478=25...(3) HA THR 74 - QD2 LEU 69 far 0 57 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8465 from cnoeabs.peaks (3.82, 1.17, 23.77 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 69 OK 100 100 100 100 4.0-4.3 8462/2.1=86, 1881/3.2=69...(14) HA MET 68 - QD1 LEU 69 far 8 78 10 - 5.2-5.4 HA LEU 72 - QD1 LEU 69 far 0 60 0 - 6.4-6.5 HA ALA 104 - QD1 LEU 69 far 0 83 0 - 6.9-7.4 HA THR 110 - QD1 LEU 69 far 0 99 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 8468 from cnoeabs.peaks (0.78, 4.00, 58.18 ppm; 3.21 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 95 + HA LEU 69 OK 99 100 100 99 2.6-2.8 8466/2.9=50, 2.1/9066=40...(29) QG2 VAL 73 + HA LEU 69 OK 77 83 100 93 2.6-3.1 8595/2037=36, 8573=28...(16) QD2 LEU 72 - HA LEU 69 far 0 93 0 - 4.1-4.4 QD1 LEU 108 - HA LEU 69 far 0 60 0 - 5.1-5.7 QD1 LEU 72 - HA LEU 69 far 0 87 0 - 5.9-5.9 QG2 THR 74 - HA LEU 69 far 0 99 0 - 6.2-6.6 QD1 LEU 79 - HA LEU 69 far 0 99 0 - 6.6-7.1 QD1 LEU 79 - HA LYS 114 far 0 73 0 - 7.3-8.2 QD1 ILE 136 - HA LYS 114 far 0 57 0 - 8.0-9.4 QG2 THR 74 - HA GLU 122 far 0 97 0 - 8.6-9.4 QD2 LEU 126 - HA GLU 122 far 0 90 0 - 8.7-9.8 QG2 VAL 73 - HA LYS 114 far 0 55 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (0.79, 1.38, 41.39 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 95 + HB2 LEU 69 OK 97 97 100 100 3.5-3.7 2.1/9073=74...(25) QD1 LEU 95 + HB2 LEU 69 OK 60 60 100 99 3.5-4.0 2.1/11558=47, 9073=45...(25) QD2 LEU 72 - HB2 LEU 69 far 0 68 0 - 6.0-6.3 QD1 LEU 79 - HB2 LEU 69 far 0 99 0 - 7.0-7.5 QG2 THR 74 - HB2 LEU 69 far 0 100 0 - 7.0-7.4 HG LEU 42 - HB2 LEU 69 far 0 63 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8470 from cnoeabs.peaks (0.80, 1.90, 41.39 ppm; 4.76 A increased from 4.24 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 95 + HB3 LEU 69 OK 96 96 100 100 4.7-5.2 9073/1.8=87, 9066/3.0=71...(30) QD2 LEU 95 + HB3 LEU 69 OK 65 65 100 100 4.5-4.7 ~9073=66, ~9073=64...(25) QD1 LEU 79 - HB3 LEU 69 far 0 76 0 - 5.7-6.3 QG2 THR 74 - HB3 LEU 69 far 0 81 0 - 5.8-6.2 HG LEU 42 - HB3 LEU 69 far 0 97 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8471 from cnoeabs.peaks (0.78, 1.86, 26.80 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 95 + HG LEU 69 OK 100 100 100 100 4.2-4.5 8466/6693=47...(24) QG2 VAL 73 + HG LEU 69 OK 80 81 100 100 2.3-2.7 8597=72, 8595/2.1=63...(23) QD1 LEU 79 - HG LEU 69 far 0 100 0 - 4.9-5.3 QD2 LEU 72 - HG LEU 69 far 0 92 0 - 6.5-6.7 QG2 THR 74 - HG LEU 69 far 0 99 0 - 6.7-7.2 QD1 LEU 72 - HG LEU 69 far 0 85 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 8472 from cnoeabs.peaks (0.63, 1.86, 26.80 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 64 + HG LEU 69 OK 100 100 100 100 4.2-4.5 11015/2.1=100...(12) QD2 LEU 79 - HG LEU 69 far 0 99 0 - 6.3-6.8 QD1 LEU 126 - HG LEU 69 far 0 97 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 8473 from cnoeabs.peaks (0.75, 1.17, 23.77 ppm; 2.57 A): 4 out of 9 assignments used, quality = 0.99: QG2 VAL 73 + QD1 LEU 69 OK 92 100 95 97 3.0-3.2 8595=52, 8597/2.1=29...(25) QD2 LEU 95 + QD1 LEU 69 OK 70 76 100 92 1.8-2.1 2.1/9074=22, 2143=21...(33) QD2 LEU 108 + QD1 LEU 69 OK 57 73 95 82 1.7-3.2 8477/2.1=44, 3.2/9894=16...(18) QD1 LEU 108 + QD1 LEU 69 OK 26 99 30 87 2.8-3.4 ~8477=20, ~8477=20...(19) QD2 LEU 72 - QD1 LEU 69 far 0 99 0 - 4.5-4.8 QD1 LEU 79 - QD1 LEU 69 far 0 65 0 - 5.5-5.9 QD1 LEU 72 - QD1 LEU 69 far 0 100 0 - 5.8-6.0 QG2 THR 74 - QD1 LEU 69 far 0 60 0 - 6.7-7.0 QD1 ILE 136 - QD1 LEU 69 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8477 from cnoeabs.peaks (0.75, 1.01, 26.03 ppm; 3.05 A): 1 out of 7 assignments used, quality = 0.75: QD2 LEU 108 + QD2 LEU 69 OK 75 87 95 91 2.0-3.8 10175=28, 3504/2.1=24...(24) QG2 VAL 73 - QD2 LEU 69 far 10 99 10 - 3.5-3.9 QD1 LEU 108 - QD2 LEU 69 far 0 100 0 - 3.8-4.5 QD2 LEU 95 - QD2 LEU 69 far 0 60 0 - 3.9-4.1 QD2 LEU 72 - QD2 LEU 69 far 0 95 0 - 6.5-6.7 QD1 LEU 72 - QD2 LEU 69 far 0 98 0 - 7.8-7.9 QD1 ILE 136 - QD2 LEU 69 far 0 99 0 - 8.9-9.2 Violated in 1 structures by 0.04 A. Peak 8478 from cnoeabs.peaks (0.62, 1.01, 26.03 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 64 + QD2 LEU 69 OK 98 98 100 100 1.8-2.0 10624=90, 11376/2.1=45...(23) QD1 ILE 56 - QD2 LEU 69 far 0 71 0 - 5.5-7.7 QD2 LEU 79 - QD2 LEU 69 far 0 100 0 - 5.6-6.1 QD1 LEU 126 - QD2 LEU 69 far 0 92 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8479 from cnoeabs.peaks (1.00, 4.33, 62.26 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 116 + HA TYR 70 OK 99 99 100 100 2.6-3.3 6709/2.9=66, 9371=56...(20) QD2 LEU 116 - HA TYR 70 far 10 97 10 - 4.1-4.9 QD2 LEU 69 - HA TYR 70 far 0 96 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 8480 from cnoeabs.peaks (0.79, 4.33, 62.26 ppm; 4.27 A): 1 out of 7 assignments used, quality = 0.99: QG2 THR 74 + HA TYR 70 OK 99 100 100 99 2.7-3.1 8761=87, 2196/6771=53...(14) QD1 LEU 79 - HA TYR 70 far 0 99 0 - 5.7-6.7 QD2 LEU 72 - HA TYR 70 far 0 68 0 - 6.4-6.7 QD2 LEU 95 - HA TYR 70 far 0 97 0 - 6.5-6.7 QD2 LEU 126 - HA TYR 70 far 0 100 0 - 7.4-7.9 QD1 LEU 95 - HA TYR 70 far 0 60 0 - 7.5-7.9 HG LEU 42 - HA TYR 70 far 0 63 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8484 from cnoeabs.peaks (0.99, 3.15, 38.83 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 70 OK 100 100 100 100 2.8-3.6 9373=69, 9374/1.8=67...(17) QD2 LEU 116 + HB2 TYR 70 OK 90 90 100 100 3.1-4.5 2.1/9373=58, 9376=51...(19) QD2 LEU 69 - HB2 TYR 70 far 0 89 0 - 6.4-6.9 HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 8485 from cnoeabs.peaks (0.99, 2.73, 38.83 ppm; 4.12 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 70 OK 100 100 100 100 1.9-2.4 9374=81, 9373/1.8=68...(17) QD2 LEU 116 + HB3 TYR 70 OK 90 90 100 100 2.0-3.2 2.1/9374=61, 9376/1.8=53...(20) HB2 LEU 39 - HB2 PHE 38 far 0 66 0 - 4.7-5.9 QD2 LEU 69 - HB3 TYR 70 far 0 89 0 - 5.6-5.7 QD2 LEU 116 - HB2 PHE 38 far 0 61 0 - 6.4-7.2 QD1 LEU 116 - HB2 PHE 38 far 0 73 0 - 7.2-8.0 HB2 LEU 39 - HB3 TYR 70 far 0 96 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8486 from cnoeabs.peaks (4.16, 6.70, 117.94 ppm; 5.38 A): 2 out of 6 assignments used, quality = 0.62: HG1 THR 74 + QE TYR 70 OK 48 96 85 59 4.4-6.0 8509/4698=45, ~9933=25 HA GLU 120 + QE TYR 70 OK 27 100 100 27 1.9-3.3 ~4606=11, ~5606=11, 4007/4.5=6 HA CYS 121 - QE TYR 70 far 0 63 0 - 6.2-6.9 HA3 GLY 125 - QE TYR 70 far 0 100 0 - 7.2-9.3 HA PHE 38 - QE TYR 70 far 0 97 0 - 7.5-8.3 HA LEU 126 - QE TYR 70 far 0 98 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 8487 from cnoeabs.peaks (3.17, 6.70, 117.94 ppm; 5.61 A): 1 out of 2 assignments used, quality = 0.73: HB2 TYR 70 + QE TYR 70 OK 73 73 100 100 4.4-4.5 4.5=100 HA VAL 73 - QE TYR 70 far 0 87 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 8491 from cnoeabs.peaks (6.92, 4.33, 62.26 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 112 + HA TYR 70 OK 92 93 100 99 3.7-4.2 2.2/8492=63, 8488/2.9=44...(11) Violated in 0 structures by 0.00 A. Peak 8492 from cnoeabs.peaks (6.77, 4.33, 62.26 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 112 + HA TYR 70 OK 95 96 100 100 1.7-1.9 2.2/8491=84...(14) H LYS 76 - HA TYR 70 far 0 83 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 8496 from cnoeabs.peaks (0.78, 2.97, 66.88 ppm; 3.98 A): 1 out of 16 assignments used, quality = 0.99: QG2 THR 74 + HA VAL 71 OK 99 99 100 100 3.7-3.9 9955=91, 3.0/8503=70...(12) QD2 LEU 72 - HA VAL 71 far 0 92 0 - 4.7-4.8 QG2 VAL 73 - HA VAL 82 far 0 43 0 - 5.3-5.8 QD1 LEU 72 - HA VAL 71 far 0 85 0 - 5.5-5.8 QD1 LEU 79 - HA VAL 82 far 0 60 0 - 5.7-6.0 QG2 VAL 73 - HA VAL 71 far 0 81 0 - 6.2-6.2 QG1 VAL 80 - HA VAL 82 far 0 44 0 - 6.6-6.9 QD2 LEU 95 - HA VAL 71 far 0 100 0 - 6.9-7.1 QD2 LEU 126 - HA VAL 71 far 0 93 0 - 7.1-7.5 QD1 LEU 72 - HA VAL 82 far 0 46 0 - 7.7-8.1 QD1 ILE 136 - HA VAL 82 far 0 44 0 - 8.5-8.7 QG2 THR 74 - HA VAL 82 far 0 59 0 - 8.6-8.8 QD2 LEU 126 - HA VAL 82 far 0 52 0 - 9.0-9.5 QD1 LEU 79 - HA VAL 71 far 0 100 0 - 9.2-10.0 QD2 LEU 72 - HA VAL 82 far 0 51 0 - 9.4-9.7 QD2 LEU 95 - HA VAL 82 far 0 61 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (3.14, 2.97, 66.88 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HB2 TYR 70 + HA VAL 71 OK 98 98 100 100 4.0-4.3 6724/2.9=98...(12) HA VAL 80 + HA VAL 82 OK 61 61 100 100 6.6-6.9 2411/3.6=96...(9) HA LEU 79 + HA VAL 82 OK 51 51 100 100 5.8-6.0 9987/3.2=100...(6) HA ALA 105 - HA VAL 82 far 0 28 0 - 8.2-8.7 HD2 ARG 109 - HA VAL 82 far 0 35 0 - 9.3-10.6 HA LEU 79 - HA VAL 71 far 0 92 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (3.84, 2.97, 66.88 ppm; 4.76 A increased from 4.48 A): 2 out of 5 assignments used, quality = 1.00: HA MET 68 + HA VAL 71 OK 100 100 100 100 5.1-5.2 8506/2093=93...(9) HA LEU 72 + HA VAL 71 OK 100 100 100 100 4.7-4.8 4.9=91, 6787/6786=60...(23) HB2 SER 127 - HA VAL 82 far 0 61 0 - 8.7-11.2 HA LEU 72 - HA VAL 82 far 0 60 0 - 8.9-9.3 HA LEU 66 - HA VAL 71 far 0 83 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 8503 from cnoeabs.peaks (4.18, 2.97, 66.88 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.88: HG1 THR 74 + HA VAL 71 OK 88 96 100 92 2.4-2.6 8610/6772=40...(10) HA TRP 88 - HA VAL 82 far 0 55 0 - 4.9-5.5 HA PHE 67 - HA VAL 71 far 0 96 0 - 6.5-6.7 HA GLU 120 - HA VAL 71 far 0 85 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (2.73, 0.24, 22.24 ppm; 4.84 A increased from 4.31 A): 1 out of 3 assignments used, quality = 1.00: HB3 TYR 70 + QG2 VAL 71 OK 100 100 100 100 4.0-4.8 1.8/8505=85...(15) HB2 PHE 38 - QG2 VAL 71 far 0 100 0 - 5.5-6.0 HB3 GLU 120 - QG2 VAL 71 far 0 100 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 8505 from cnoeabs.peaks (3.13, 0.24, 22.24 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.87: HB2 TYR 70 + QG2 VAL 71 OK 87 87 100 100 3.1-3.5 1.8/8504=73, 4.4/2092=70...(14) HA LEU 39 - QG2 VAL 71 far 0 96 0 - 7.5-7.9 HA LEU 79 - QG2 VAL 71 far 0 99 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8506 from cnoeabs.peaks (3.84, 0.24, 22.24 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.99: HA MET 68 + QG2 VAL 71 OK 99 100 100 99 2.4-2.6 8439=65, 2085/2.1=51...(15) HA LEU 72 - QG2 VAL 71 far 0 97 0 - 5.3-5.4 HA LEU 66 - QG2 VAL 71 far 0 93 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 8507 from cnoeabs.peaks (4.18, 0.24, 22.24 ppm; 4.12 A increased from 3.67 A): 2 out of 5 assignments used, quality = 1.00: HG1 THR 74 + QG2 VAL 71 OK 99 99 100 99 4.3-4.5 8503/2093=77...(13) HA PHE 67 + QG2 VAL 71 OK 85 87 100 98 3.8-4.0 3.7/8524=56, 4.9/8506=46...(15) HA PHE 38 - QG2 VAL 71 far 0 99 0 - 7.3-7.6 HA GLU 120 - QG2 VAL 71 far 0 95 0 - 8.1-8.9 HA LYS 76 - QG2 VAL 71 far 0 73 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8508 from cnoeabs.peaks (3.84, 0.58, 20.44 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: HA MET 68 + QG1 VAL 71 OK 100 100 100 100 3.7-3.8 8506/2.1=68, 8438=64...(15) HA LEU 72 + QG1 VAL 71 OK 99 100 100 99 3.0-3.2 2.9/2103=49...(22) HA LEU 66 - QG1 VAL 71 far 0 83 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 8509 from cnoeabs.peaks (4.17, 0.58, 20.44 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.99: HG1 THR 74 + QG1 VAL 71 OK 99 100 100 100 3.9-4.2 8503/2081=60...(16) HA PHE 67 - QG1 VAL 71 far 0 60 0 - 6.4-6.6 HA LYS 76 - QG1 VAL 71 far 0 95 0 - 7.7-8.0 HA GLU 120 - QG1 VAL 71 far 0 100 0 - 9.3-10.1 HA PHE 38 - QG1 VAL 71 far 0 100 0 - 9.6-10.0 HA TRP 88 - QG1 VAL 71 far 0 100 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 8510 from cnoeabs.peaks (3.97, 0.58, 20.44 ppm; 5.49 A increased from 5.17 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 5.2-5.4 3.0/9894=87...(6) HA3 GLY 94 + QG1 VAL 71 OK 83 89 100 94 5.2-5.6 9258/10171=79...(4) HA LEU 69 + QG1 VAL 71 OK 72 73 100 99 6.0-6.1 4.9/8438=70, 3.6/9907=55...(8) Violated in 0 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (2.28, 0.58, 20.44 ppm; 4.09 A increased from 3.85 A): 1 out of 4 assignments used, quality = 0.98: HG3 GLU 75 + QG1 VAL 71 OK 98 99 100 100 3.7-4.0 8643=95, 3.0/9894=55...(11) HG2 GLU 90 - QG1 VAL 71 far 0 99 0 - 8.0-10.6 HG2 GLU 120 - QG1 VAL 71 far 0 87 0 - 8.4-11.2 HG3 GLU 90 - QG1 VAL 71 far 0 73 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 8513 from cnoeabs.peaks (2.11, 0.58, 20.44 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.97: HB2 GLU 75 + QG1 VAL 71 OK 97 97 100 100 3.2-3.4 8631=87, 1.8/8638=81...(13) HB VAL 73 - QG1 VAL 71 far 0 98 0 - 6.2-6.4 HG2 PRO 33 - QG1 VAL 71 far 0 97 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 8514 from cnoeabs.peaks (1.91, 0.58, 20.44 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: QE MET 68 + QG1 VAL 71 OK 100 100 100 100 2.5-2.9 8425=99, 8426/2.1=74...(20) HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.3-7.4 HB3 LYS 93 - QG1 VAL 71 far 0 81 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8515 from cnoeabs.peaks (0.75, 0.58, 20.44 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 72 + QG1 VAL 71 OK 98 98 100 99 3.2-3.7 10171=55, 9943/8425=38...(26) QD2 LEU 72 + QG1 VAL 71 OK 94 95 100 99 2.4-2.7 2.1/10171=46...(25) QD2 LEU 95 - QG1 VAL 71 far 0 60 0 - 5.3-5.5 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 6.1-6.2 QD2 LEU 108 - QG1 VAL 71 far 0 87 0 - 8.4-9.8 QD1 LEU 108 - QG1 VAL 71 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 8516 from cnoeabs.peaks (0.77, 0.24, 22.24 ppm; 4.17 A increased from 3.51 A): 1 out of 8 assignments used, quality = 0.98: QD2 LEU 72 + QG2 VAL 71 OK 98 98 100 100 3.9-4.0 10999=91, 2141/2097=61...(24) QG2 THR 74 - QG2 VAL 71 poor 19 95 20 - 4.7-4.9 QD2 LEU 95 - QG2 VAL 71 far 0 99 0 - 5.1-5.2 QD1 LEU 72 - QG2 VAL 71 far 0 95 0 - 5.3-5.6 QG2 VAL 73 - QG2 VAL 71 far 0 92 0 - 6.1-6.2 QD2 LEU 126 - QG2 VAL 71 far 0 83 0 - 7.8-8.2 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 8.8-9.5 QD1 LEU 108 - QG2 VAL 71 far 0 73 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 8517 from cnoeabs.peaks (0.99, 0.24, 22.24 ppm; 5.28 A increased from 4.69 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + QG2 VAL 71 OK 100 100 100 100 4.8-5.3 8494/2092=82...(9) QD2 LEU 116 + QG2 VAL 71 OK 26 90 30 97 5.4-6.2 2.1/10699=58...(6) QD2 LEU 69 - QG2 VAL 71 far 0 89 0 - 6.9-7.0 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 8520 from cnoeabs.peaks (1.90, 0.24, 22.24 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.97: QE MET 68 + QG2 VAL 71 OK 97 97 100 100 3.0-3.3 8426=94, 8425/2.1=85...(17) HB3 LEU 69 - QG2 VAL 71 far 0 98 0 - 6.0-6.2 HB2 LYS 36 - QG2 VAL 71 far 0 76 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 8521 from cnoeabs.peaks (3.35, 0.57, 21.20 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD1 LEU 66 OK 95 97 100 97 3.3-4.1 2.3/10592=75...(13) HD3 PRO 57 + QD1 LEU 66 OK 93 95 100 99 4.0-4.7 2.3/10592=75, ~8402=50...(14) HB3 PHE 38 - QD1 LEU 66 far 0 60 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8522 from cnoeabs.peaks (7.48, 0.24, 22.24 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.99: H TYR 70 + QG2 VAL 71 OK 99 99 100 100 4.1-4.2 8483=99, 6722/2092=80...(17) HE22 GLN 25 - QG2 VAL 71 far 0 90 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 8523 from cnoeabs.peaks (7.07, 0.24, 22.24 ppm; 3.28 A): 2 out of 3 assignments used, quality = 0.94: QE PHE 67 + QG2 VAL 71 OK 82 89 100 93 1.9-2.9 2.2/8525=53, 2.2/8524=51...(14) QD TYR 70 + QG2 VAL 71 OK 65 99 75 87 3.1-5.1 2.6/8505=33, 2.6/8504=29...(9) H MET 68 - QG2 VAL 71 far 0 100 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 8524 from cnoeabs.peaks (6.83, 0.24, 22.24 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 67 + QG2 VAL 71 OK 97 100 100 97 2.0-3.3 3.8/8525=47...(12) Violated in 0 structures by 0.00 A. Peak 8525 from cnoeabs.peaks (6.97, 0.24, 22.24 ppm; 3.74 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.64: HZ PHE 67 + QG2 VAL 71 OK 64 76 100 85 3.1-3.7 3.8/8524=46, 2.2/8523=44...(7) QD PHE 38 - QG2 VAL 71 far 0 96 0 - 4.6-4.7 QE PHE 43 - QG2 VAL 71 far 0 81 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8527 from cnoeabs.peaks (7.06, 0.58, 20.44 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 67 + QG1 VAL 71 OK 98 99 100 99 3.5-4.2 ~8525=59, ~8524=58...(12) QD TYR 70 + QG1 VAL 71 OK 65 87 75 99 4.7-6.5 5.0/6731=49, ~8505=44...(12) H MET 68 - QG1 VAL 71 far 0 99 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 8528 from cnoeabs.peaks (6.96, 0.58, 20.44 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - QG1 VAL 71 far 0 100 0 - 6.7-6.9 Violated in 20 structures by 2.12 A. Peak 8529 from cnoeabs.peaks (6.78, 0.58, 20.44 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: H LYS 76 - QG1 VAL 71 far 0 97 0 - 5.9-6.2 QE TYR 112 - QG1 VAL 71 far 0 100 0 - 6.8-7.0 Violated in 20 structures by 1.06 A. Peak 8534 from cnoeabs.peaks (0.33, 1.81, 42.88 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 91 + HB3 LEU 72 OK 98 98 100 100 2.8-3.0 8537/1.8=81, 8541/3.1=68...(29) Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (0.93, 1.81, 42.88 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 91 + HB3 LEU 72 OK 100 100 100 100 1.9-2.0 8536/1.8=81...(49) HB2 LEU 108 - HB3 LEU 72 far 0 100 0 - 7.3-7.9 QD2 LEU 29 - HB3 LEU 72 far 0 97 0 - 9.3-9.6 HB2 LEU 64 - HB3 LEU 72 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8536 from cnoeabs.peaks (0.93, 1.17, 42.88 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 91 + HB2 LEU 72 OK 100 100 100 100 2.0-2.3 8535/1.8=81, 3.3/8537=78...(51) HB2 LEU 108 - HB2 LEU 72 far 0 100 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 8537 from cnoeabs.peaks (0.34, 1.17, 42.88 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + HB2 LEU 72 OK 93 93 100 100 1.6-1.8 8534/1.8=72...(32) Violated in 0 structures by 0.00 A. Peak 8538 from cnoeabs.peaks (0.32, 3.85, 57.42 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 91 + HA LEU 72 OK 98 98 100 100 3.5-3.7 8990=97, 8541/3.8=71...(26) Violated in 0 structures by 0.00 A. Peak 8539 from cnoeabs.peaks (0.95, 3.85, 57.42 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.78: QG2 ILE 91 + HA LEU 72 OK 78 78 100 100 4.0-4.2 3.3/8990=77, 8580/3.6=75...(27) QD1 LEU 29 - HA LEU 72 far 0 95 0 - 9.5-10.4 HB2 LEU 108 - HA LEU 72 far 0 83 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8541 from cnoeabs.peaks (0.32, 0.76, 26.47 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 91 + QD1 LEU 72 OK 100 100 100 100 2.9-3.1 8977=49, 8542/2.1=42...(33) QD1 ILE 91 - QD1 LEU 108 far 0 89 0 - 4.3-4.8 QD2 LEU 42 - QD1 LEU 108 far 0 80 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8542 from cnoeabs.peaks (0.32, 0.76, 22.25 ppm; 4.16 A increased from 3.50 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + QD2 LEU 72 OK 100 100 100 100 4.0-4.1 8541/2.1=84, 8615=59...(25) QD1 ILE 91 + QD2 LEU 95 OK 30 45 75 89 4.7-4.8 2989/8970=30...(18) QD2 LEU 42 - QD2 LEU 95 far 0 39 0 - 7.5-8.0 QD2 LEU 42 - QD2 LEU 72 far 0 95 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8545 from cnoeabs.peaks (7.82, 0.76, 26.47 ppm; 4.43 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 72 OK 99 100 100 99 4.1-4.4 3.0/9258=69, 8546/2.1=57...(15) H THR 110 - QD1 LEU 108 far 0 86 0 - 5.9-6.4 H GLY 94 - QD1 LEU 108 far 0 88 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 8546 from cnoeabs.peaks (7.82, 0.76, 22.25 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: H GLY 94 + QD2 LEU 72 OK 99 100 100 99 3.1-3.6 8545/2.1=62, 3.0/9053=54...(15) H GLY 94 + QD2 LEU 95 OK 43 44 100 98 3.5-3.6 7110/7119=60, 9049=47...(19) H LEU 26 - QD2 LEU 95 far 0 40 0 - 9.3-9.6 H THR 110 - QD2 LEU 95 far 0 43 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 8549 from cnoeabs.peaks (6.91, 2.12, 30.80 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 112 + HB VAL 73 OK 92 92 100 100 3.5-4.4 8553/2.1=98, 8551/2.1=88...(16) Violated in 0 structures by 0.00 A. Peak 8550 from cnoeabs.peaks (6.80, 2.12, 30.80 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.95: QE TYR 112 + HB VAL 73 OK 95 95 100 100 1.8-2.8 2.2/8549=74, 8552/2.1=73...(17) H LYS 76 - HB VAL 73 far 0 100 0 - 5.6-5.7 HZ2 TRP 88 - HB VAL 73 far 0 63 0 - 6.6-7.3 QD PHE 67 - HB VAL 73 far 0 71 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 8551 from cnoeabs.peaks (6.90, 0.11, 19.31 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.68: QD TYR 112 + QG1 VAL 73 OK 68 68 100 99 3.2-3.7 8553/2.1=71, 2.2/8552=52...(19) Violated in 0 structures by 0.00 A. Peak 8552 from cnoeabs.peaks (6.80, 0.11, 19.31 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.93: QE TYR 112 + QG1 VAL 73 OK 90 90 100 100 2.5-2.8 2.2/8551=69, ~8553=44...(19) HZ2 TRP 88 + QG1 VAL 73 OK 28 71 40 97 4.3-4.8 8554/2.1=51, ~8556=38...(19) H LYS 76 - QG1 VAL 73 far 0 99 0 - 4.6-4.7 QD PHE 67 - QG1 VAL 73 far 0 78 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8553 from cnoeabs.peaks (6.91, 0.76, 23.82 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.91: QD TYR 112 + QG2 VAL 73 OK 91 92 100 99 2.3-2.9 8551/2.1=56...(20) HE21 GLN 111 - QG2 VAL 73 far 0 60 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8554 from cnoeabs.peaks (6.80, 0.76, 23.82 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.95: QE TYR 112 + QG2 VAL 73 OK 83 83 100 100 2.3-2.8 2.2/8553=73, 8552/2.1=52...(18) HZ2 TRP 88 + QG2 VAL 73 OK 72 81 95 94 3.8-4.4 2.5/8556=61, 4.3/8555=41...(13) H LYS 76 - QG2 VAL 73 far 0 96 0 - 5.3-5.4 QD PHE 67 - QG2 VAL 73 far 0 87 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 8555 from cnoeabs.peaks (6.53, 0.76, 23.82 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 88 + QG2 VAL 73 OK 99 100 100 99 1.9-2.2 2.4/8556=60...(14) Violated in 0 structures by 0.00 A. Peak 8556 from cnoeabs.peaks (6.43, 0.76, 23.82 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 88 + QG2 VAL 73 OK 99 100 100 99 2.0-2.6 2.4/8555=70, 2.5/8554=55...(12) Violated in 0 structures by 0.00 A. Peak 8557 from cnoeabs.peaks (7.34, 3.40, 23.80 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8558 from cnoeabs.peaks (8.34, 3.40, 66.33 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + HA THR 74 OK 100 100 100 100 2.3-2.5 8692=99, 6834/8681=52...(19) Violated in 0 structures by 0.00 A. Peak 8559 from cnoeabs.peaks (7.35, 3.40, 66.33 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.98: H GLY 77 + HA THR 74 OK 98 98 100 100 3.2-3.5 8681=96, 6836/8692=76...(12) H GLU 81 - HA THR 74 far 0 81 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 8560 from cnoeabs.peaks (6.77, 3.40, 66.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.80: H LYS 76 + HA THR 74 OK 80 81 100 100 4.0-4.1 6799/3.6=72, 6804=72...(9) QE TYR 112 - HA THR 74 far 14 95 15 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 8561 from cnoeabs.peaks (8.34, 0.11, 19.31 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + QG1 VAL 73 OK 100 100 100 100 3.3-3.6 8703=97, 3.0/8570=56...(13) Violated in 0 structures by 0.00 A. Peak 8562 from cnoeabs.peaks (8.81, 0.11, 19.31 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: H LEU 79 + QG1 VAL 73 OK 100 100 100 100 2.3-2.7 8713=97, 2.8/8715=60...(12) Violated in 0 structures by 0.00 A. Peak 8563 from cnoeabs.peaks (10.67, 0.11, 19.31 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8566 from cnoeabs.peaks (4.30, 0.11, 19.31 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.94: HA3 GLY 78 + QG1 VAL 73 OK 78 78 100 99 2.5-2.9 1.8/8570=74, 3.0/8561=61...(11) HA TYR 70 + QG1 VAL 73 OK 73 76 100 97 3.5-3.7 8574/2.1=56, 2060/2.1=34...(13) HA PRO 118 - QG1 VAL 73 far 0 81 0 - 8.7-9.4 HA ARG 89 - QG1 VAL 73 far 0 99 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8567 from cnoeabs.peaks (4.18, 0.11, 19.31 ppm; 4.90 A increased from 4.61 A): 1 out of 7 assignments used, quality = 0.97: HG1 THR 74 + QG1 VAL 73 OK 97 97 100 100 4.6-4.7 8610/6778=85...(12) HA GLU 120 - QG1 VAL 73 far 4 89 5 - 5.4-6.6 HA TRP 88 - QG1 VAL 73 far 0 97 0 - 6.1-6.3 HA LYS 76 - QG1 VAL 73 far 0 63 0 - 6.5-6.6 HA CYS 121 - QG1 VAL 73 far 0 99 0 - 7.5-8.8 HA3 GLY 125 - QG1 VAL 73 far 0 68 0 - 8.4-10.1 HA PHE 67 - QG1 VAL 73 far 0 93 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8569 from cnoeabs.peaks (3.40, 0.11, 19.31 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HA THR 74 + QG1 VAL 73 OK 100 100 100 100 3.2-3.3 8604=90, 3.0/6778=71...(22) HB3 TYR 112 + QG1 VAL 73 OK 67 97 70 99 4.2-5.1 2.7/8551=74, ~8553=48...(15) Violated in 0 structures by 0.00 A. Peak 8570 from cnoeabs.peaks (3.10, 0.11, 19.31 ppm; 3.22 A): 2 out of 6 assignments used, quality = 0.88: HA LEU 79 + QG1 VAL 73 OK 83 85 100 98 1.7-1.9 8715=63, 2.8/8713=47...(16) HA2 GLY 78 + QG1 VAL 73 OK 26 71 40 93 3.7-3.9 1.8/8566=42, 3.0/8561=41...(11) HA VAL 80 - QG1 VAL 73 far 0 57 0 - 5.7-5.8 HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 6.6-8.6 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 8.3-8.7 HA TYR 119 - QG1 VAL 73 far 0 76 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 8571 from cnoeabs.peaks (4.08, 2.12, 30.80 ppm; 5.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 8573 from cnoeabs.peaks (3.99, 0.76, 23.82 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 69 + QG2 VAL 73 OK 99 99 100 100 2.6-3.1 2037/8595=80...(16) HA MET 113 - QG2 VAL 73 far 0 99 0 - 6.3-7.0 HA GLU 75 - QG2 VAL 73 far 0 93 0 - 7.6-7.7 HA GLU 81 - QG2 VAL 73 far 0 57 0 - 7.9-8.1 HB THR 107 - QG2 VAL 73 far 0 71 0 - 8.5-9.0 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 9.1-10.0 HA LYS 114 - QG2 VAL 73 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8574 from cnoeabs.peaks (4.30, 0.76, 23.82 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.76: HA TYR 70 + QG2 VAL 73 OK 76 76 100 100 3.5-3.8 9371/10227=54...(13) HA3 GLY 78 - QG2 VAL 73 far 8 78 10 - 5.2-5.4 HA ARG 89 - QG2 VAL 73 far 0 99 0 - 7.8-8.1 HA LEU 95 - QG2 VAL 73 far 0 57 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 8582 from cnoeabs.peaks (0.33, 3.19, 65.90 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA VAL 73 OK 100 100 100 100 2.1-2.3 8985=99, 8593/2161=55...(40) Violated in 0 structures by 0.00 A. Peak 8583 from cnoeabs.peaks (0.42, 3.19, 65.90 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HA VAL 73 OK 100 100 100 100 1.8-2.0 8804=99, 8585/2174=59...(41) QD2 LEU 132 - HA VAL 73 far 0 85 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8584 from cnoeabs.peaks (1.18, 3.19, 65.90 ppm; 4.54 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 72 + HA VAL 73 OK 98 98 100 100 3.9-4.0 6759/3.0=80...(24) HG2 LYS 76 + HA VAL 73 OK 96 97 100 100 3.1-3.5 8800/8804=73...(16) QD1 LEU 69 - HA VAL 73 far 0 98 0 - 5.5-5.7 HB3 LEU 108 - HA VAL 73 far 0 97 0 - 7.1-7.9 QG2 THR 92 - HA VAL 73 far 0 81 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 8585 from cnoeabs.peaks (0.42, 0.11, 19.31 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 82 + QG1 VAL 73 OK 100 100 100 100 2.2-2.6 8797=92, 8594/2.1=53...(39) QD2 LEU 132 - QG1 VAL 73 far 0 78 0 - 5.9-6.4 HG2 LYS 114 - QG1 VAL 73 far 0 65 0 - 9.3-10.8 HG3 LYS 123 - QG1 VAL 73 far 0 63 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8586 from cnoeabs.peaks (0.31, 0.11, 19.31 ppm; 4.23 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.90: QD1 ILE 91 + QG1 VAL 73 OK 90 90 100 100 3.9-4.1 8593/2.1=92, 8978=76...(35) QD2 LEU 42 - QG1 VAL 73 far 0 100 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 8587 from cnoeabs.peaks (0.63, 0.11, 19.31 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + QG1 VAL 73 OK 98 99 100 99 3.7-4.0 3.8/8715=53, 3.1/8591=53...(18) QD1 LEU 126 + QG1 VAL 73 OK 97 97 100 100 3.4-3.7 10249=83, 9493/8604=41...(14) QD2 LEU 64 - QG1 VAL 73 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 8588 from cnoeabs.peaks (0.97, 0.11, 19.31 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.83: QD1 LEU 116 + QG1 VAL 73 OK 83 85 100 97 4.2-4.9 10227/2.1=70...(11) HG12 ILE 136 - QG1 VAL 73 far 0 83 0 - 8.2-8.5 QD1 LEU 29 - QG1 VAL 73 far 0 98 0 - 9.1-9.8 Violated in 1 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (1.17, 0.11, 19.31 ppm; 5.38 A increased from 4.30 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 69 + QG1 VAL 73 OK 100 100 100 100 5.2-5.4 8595/2.1=100...(21) HB2 LEU 72 + QG1 VAL 73 OK 100 100 100 100 5.6-5.7 6759/2173=86...(17) HG2 LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.9-5.3 11055/8585=87...(21) HB3 LEU 108 - QG1 VAL 73 far 0 89 0 - 6.1-6.8 QG2 THR 92 - QG1 VAL 73 far 0 92 0 - 7.6-7.8 QD1 LEU 26 - QG1 VAL 73 far 0 97 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8590 from cnoeabs.peaks (1.38, 0.11, 19.31 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.97: HB VAL 82 + QG1 VAL 73 OK 97 97 100 100 3.3-3.6 2.1/8585=93...(31) HB2 LEU 69 - QG1 VAL 73 far 0 100 0 - 6.2-6.5 HG LEU 116 - QG1 VAL 73 far 0 81 0 - 6.3-7.0 HB2 ARG 109 - QG1 VAL 73 far 0 100 0 - 6.8-8.5 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 8591 from cnoeabs.peaks (1.53, 0.11, 19.31 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.88: HB3 LEU 79 + QG1 VAL 73 OK 88 89 100 100 3.3-3.8 3.0/8715=78, 3.6/8562=68...(18) HG3 LYS 76 - QG1 VAL 73 far 5 99 5 - 4.8-5.8 QB ALA 135 - QG1 VAL 73 far 0 97 0 - 6.7-6.9 HG3 LYS 85 - QG1 VAL 73 far 0 95 0 - 6.7-7.3 HD2 LYS 76 - QG1 VAL 73 far 0 100 0 - 6.8-7.0 HB2 LYS 123 - QG1 VAL 73 far 0 89 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 8592 from cnoeabs.peaks (1.85, 0.11, 19.31 ppm; 6.21 A): 3 out of 5 assignments used, quality = 1.00: HB3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 4.1-4.4 8657/8585=93...(21) HG LEU 69 + QG1 VAL 73 OK 98 98 100 100 4.5-4.9 ~8595=96, 8597/2.1=92...(24) HB3 LEU 126 + QG1 VAL 73 OK 96 97 100 99 5.3-6.0 3.1/10249=95...(6) HB3 MET 68 - QG1 VAL 73 far 0 65 0 - 8.8-9.1 HB3 LYS 85 - QG1 VAL 73 far 0 97 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 8593 from cnoeabs.peaks (0.32, 0.76, 23.82 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + QG2 VAL 73 OK 100 100 100 100 2.4-2.7 8977=50, 2989/8970=46...(31) QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 8594 from cnoeabs.peaks (0.43, 0.76, 23.82 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 82 + QG2 VAL 73 OK 99 99 100 100 2.3-2.7 8797/2.1=71...(34) QD2 LEU 132 - QG2 VAL 73 far 0 57 0 - 6.9-7.6 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 8595 from cnoeabs.peaks (1.17, 0.76, 23.82 ppm; 3.18 A increased from 2.68 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 69 + QG2 VAL 73 OK 99 100 100 100 3.0-3.2 2.1/8597=49, 8473=38...(26) HB2 LEU 72 - QG2 VAL 73 far 0 100 0 - 3.9-4.1 HB3 LEU 108 - QG2 VAL 73 far 0 89 0 - 4.1-5.0 HG2 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-4.9 QG2 THR 92 - QG2 VAL 73 far 0 92 0 - 5.6-5.8 QD1 LEU 26 - QG2 VAL 73 far 0 97 0 - 8.8-9.5 Violated in 1 structures by 0.00 A. Peak 8596 from cnoeabs.peaks (1.41, 0.76, 23.82 ppm; 4.09 A increased from 3.85 A): 2 out of 4 assignments used, quality = 0.97: HG12 ILE 91 + QG2 VAL 73 OK 89 89 100 100 3.7-4.1 2.1/8593=93, 3.2/8970=67...(28) HB2 LEU 69 + QG2 VAL 73 OK 71 71 100 100 4.1-4.5 3.2/8595=73, 3.0/8597=65...(21) HG LEU 116 - QG2 VAL 73 far 0 99 0 - 5.6-6.3 HB2 ARG 109 - QG2 VAL 73 far 0 63 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 8597 from cnoeabs.peaks (1.86, 0.76, 23.82 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 69 + QG2 VAL 73 OK 100 100 100 100 2.3-2.7 2.1/8595=82, 3.7/8573=40...(23) HB3 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-5.1 HB3 LEU 126 - QG2 VAL 73 far 0 81 0 - 7.9-8.6 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 8.8-9.1 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 8.9-9.2 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8603 from cnoeabs.peaks (0.63, 3.40, 66.33 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HA THR 74 OK 100 100 100 100 1.9-2.2 9493=99, 9492/3.0=64...(22) QD2 LEU 79 - HA THR 74 far 0 93 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 8604 from cnoeabs.peaks (0.11, 3.40, 66.33 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + HA THR 74 OK 100 100 100 100 3.2-3.3 6778/3.0=74...(22) Violated in 0 structures by 0.00 A. Peak 8605 from cnoeabs.peaks (0.64, 3.71, 68.35 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HB THR 74 OK 100 100 100 100 1.9-2.8 9492=100, 9493/3.0=68...(17) QD2 LEU 79 - HB THR 74 far 0 83 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8607 from cnoeabs.peaks (3.08, 3.40, 66.33 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 78 + HA THR 74 OK 100 100 100 100 3.5-3.7 3.0/8692=83, 1.8/8609=73...(15) Violated in 0 structures by 0.00 A. Peak 8608 from cnoeabs.peaks (4.18, 3.40, 66.33 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.99: HG1 THR 74 + HA THR 74 OK 99 99 100 100 3.5-3.7 4.1=100 HA GLU 120 - HA THR 74 far 0 95 0 - 6.3-7.2 HA LYS 76 - HA THR 74 far 0 73 0 - 6.4-6.5 HA LEU 126 - HA THR 74 far 0 65 0 - 6.5-7.2 HA CYS 121 - HA THR 74 far 0 97 0 - 8.6-9.6 HA3 GLY 125 - HA THR 74 far 0 78 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 8609 from cnoeabs.peaks (4.30, 3.40, 66.33 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.87: HA3 GLY 78 + HA THR 74 OK 87 87 100 100 2.0-2.3 3.0/8692=87, 1.8/8607=83...(15) HA TYR 70 - HA THR 74 far 0 65 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 8614 from cnoeabs.peaks (0.09, 0.78, 22.22 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.95: QG1 VAL 73 + QG2 THR 74 OK 85 85 100 100 2.7-2.9 4.4/2196=61, 2.1/8613=59...(23) QG1 VAL 73 + QD1 LEU 79 OK 69 69 100 100 2.2-3.0 8739/2.1=67...(22) QG1 VAL 73 - QD2 LEU 126 far 0 73 0 - 5.2-5.7 QG1 VAL 73 - QG1 VAL 80 far 0 44 0 - 6.3-6.5 QG1 VAL 73 - QD2 LEU 95 far 0 47 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 8618 from cnoeabs.peaks (4.19, 0.78, 22.22 ppm; 3.21 A): 1 out of 21 assignments used, quality = 0.76: HG1 THR 74 + QG2 THR 74 OK 76 76 100 100 2.2-2.5 3.0=100 HA GLU 120 - QG2 THR 74 poor 14 57 25 - 3.4-4.2 HA LEU 64 - QD2 LEU 95 far 0 42 0 - 5.1-5.5 HG1 THR 74 - QD2 LEU 126 far 0 65 0 - 5.2-5.7 HA LYS 93 - QD2 LEU 95 far 0 37 0 - 5.6-5.7 HA ALA 134 - QG1 VAL 80 far 0 47 0 - 5.8-6.1 HA TRP 88 - QD1 LEU 79 far 0 60 0 - 5.9-6.4 HA GLU 120 - QD2 LEU 126 far 0 48 0 - 6.0-6.4 HA PHE 67 - QD2 LEU 95 far 0 63 0 - 6.2-6.3 HA CYS 121 - QG2 THR 74 far 0 99 0 - 6.3-7.2 HA CYS 121 - QD2 LEU 126 far 0 90 0 - 6.4-7.1 HA TRP 88 - QD2 LEU 95 far 0 41 0 - 6.5-7.2 HA PHE 67 - QG2 THR 74 far 0 100 0 - 7.1-7.4 HG1 THR 74 - QD2 LEU 95 far 0 41 0 - 7.7-7.9 HA GLU 120 - QD1 LEU 79 far 0 44 0 - 7.8-8.9 HG1 THR 74 - QD1 LEU 79 far 0 60 0 - 7.9-8.7 HA CYS 121 - QG1 VAL 80 far 0 57 0 - 8.7-9.9 HA CYS 121 - QD1 LEU 79 far 0 85 0 - 8.8-10.3 HA PHE 38 - QG2 THR 74 far 0 73 0 - 9.3-9.8 HA TRP 88 - QG2 THR 74 far 0 76 0 - 9.4-9.6 HA ALA 134 - QD1 LEU 79 far 0 73 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8619 from cnoeabs.peaks (4.18, 3.71, 68.35 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.99: HG1 THR 74 + HB THR 74 OK 99 99 100 100 2.8-2.9 2.8=100 HA GLU 120 - HB THR 74 far 0 95 0 - 5.9-6.6 HA LEU 126 - HB THR 74 far 0 65 0 - 6.7-7.2 HA LYS 76 - HB THR 74 far 0 73 0 - 7.7-7.8 HA3 GLY 125 - HB THR 74 far 0 78 0 - 8.5-9.3 HA CYS 121 - HB THR 74 far 0 97 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 8629 from cnoeabs.peaks (1.15, 2.12, 28.78 ppm; 5.18 A increased from 4.87 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 76 + HB2 GLU 75 OK 96 96 100 100 4.5-5.0 8636/1.8=80...(19) HB2 LEU 72 + HB2 GLU 75 OK 93 93 100 100 5.2-5.6 3.1/8630=85, 3.0/2113=84...(31) QD1 LEU 69 - HB2 GLU 75 far 0 93 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8630 from cnoeabs.peaks (0.76, 2.12, 28.78 ppm; 4.03 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 72 + HB2 GLU 75 OK 100 100 100 100 3.4-3.8 8637/1.8=71, 8633/3.0=61...(22) QD2 LEU 72 + HB2 GLU 75 OK 79 99 80 100 4.5-4.7 11608=57, 2142/2113=48...(22) QG2 THR 74 - HB2 GLU 75 far 0 63 0 - 5.5-5.6 QG2 VAL 73 - HB2 GLU 75 far 0 100 0 - 6.7-7.0 QD2 LEU 95 - HB2 GLU 75 far 0 78 0 - 7.9-8.2 QD1 LEU 79 - HG3 PRO 118 far 0 41 0 - 9.1-10.4 QG2 THR 74 - HG3 PRO 118 far 0 38 0 - 9.4-10.7 QD1 LEU 79 - HB2 GLU 75 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8631 from cnoeabs.peaks (0.57, 2.12, 28.78 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.94: QG1 VAL 71 + HB2 GLU 75 OK 94 95 100 100 3.2-3.4 8643/2214=62...(13) QD1 LEU 66 - HG3 PRO 118 far 0 69 0 - 8.1-9.5 QD1 LEU 132 - HG3 PRO 118 far 0 56 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 8632 from cnoeabs.peaks (0.57, 2.20, 36.56 ppm; 3.50 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 71 - HG2 GLU 75 far 0 99 0 - 5.1-5.4 Violated in 20 structures by 1.74 A. Peak 8633 from cnoeabs.peaks (0.76, 2.20, 36.56 ppm; 4.34 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 72 + HG2 GLU 75 OK 99 99 100 100 2.8-3.1 3.8/8645=59...(20) QD2 LEU 72 - HG2 GLU 75 far 0 100 0 - 4.9-5.3 QG2 VAL 73 - HG2 GLU 75 far 0 98 0 - 6.0-6.6 QG2 THR 74 - HG2 GLU 75 far 0 85 0 - 6.3-6.8 QD2 LEU 126 - HG2 GLU 75 far 0 68 0 - 6.8-7.3 QD2 LEU 95 - HG2 GLU 75 far 0 95 0 - 7.9-8.4 QD1 LEU 79 - HG2 GLU 75 far 0 89 0 - 8.9-9.6 QD1 LEU 108 - HG2 GLU 75 far 0 87 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (1.15, 2.20, 36.56 ppm; 5.61 A): 2 out of 4 assignments used, quality = 0.98: HG2 LYS 76 + HG2 GLU 75 OK 89 89 100 100 2.0-2.8 8629/3.0=81, 4.1/8646=80...(14) HB2 LEU 72 + HG2 GLU 75 OK 85 85 100 100 4.0-4.6 3.0/8645=94, 3.1/8633=92...(31) QD1 LEU 69 - HG2 GLU 75 far 0 85 0 - 8.1-8.7 QG2 THR 92 - HG2 GLU 75 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (1.53, 2.20, 36.56 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 76 + HG2 GLU 75 OK 100 100 100 100 3.7-4.2 2285/8646=55...(21) HD2 LYS 76 + HG2 GLU 75 OK 100 100 100 100 1.9-2.4 2296/8646=64...(20) HG3 LYS 85 - HG2 GLU 75 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (1.15, 1.98, 28.78 ppm; 5.22 A increased from 4.91 A): 1 out of 3 assignments used, quality = 0.92: HG2 LYS 76 + HB3 GLU 75 OK 92 92 100 100 4.7-5.3 8629/1.8=87...(18) HB2 LEU 72 - HB3 GLU 75 far 0 89 0 - 6.3-6.5 QD1 LEU 69 - HB3 GLU 75 far 0 89 0 - 9.8-9.9 Violated in 3 structures by 0.01 A. Peak 8637 from cnoeabs.peaks (0.75, 1.98, 28.78 ppm; 4.20 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 72 + HB3 GLU 75 OK 97 97 100 100 3.9-4.1 8630/1.8=81...(23) QD2 LEU 72 - HB3 GLU 75 far 0 93 0 - 5.4-5.6 QG2 VAL 73 - HB3 GLU 75 far 0 99 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 8638 from cnoeabs.peaks (0.57, 1.98, 28.78 ppm; 4.89 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 71 + HB3 GLU 75 OK 99 99 100 100 4.4-4.6 8631/1.8=93...(9) Violated in 0 structures by 0.00 A. Peak 8639 from cnoeabs.peaks (0.33, 1.98, 28.78 ppm; 6.21 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HB3 GLU 75 OK 99 99 100 100 6.0-6.2 8990/2216=86...(7) Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (3.84, 2.29, 36.56 ppm; 4.21 A): 2 out of 8 assignments used, quality = 0.97: HA LEU 72 + HG3 GLU 75 OK 96 96 100 100 1.5-1.6 8645/1.8=79...(17) HB2 SER 127 + HG2 GLU 131 OK 30 67 45 100 4.1-5.2 1.8/2232=98, 9501/1.8=54...(8) HA LEU 72 - HG2 GLU 90 far 0 34 0 - 5.9-9.0 HB2 SER 127 - HG2 GLU 120 far 0 79 0 - 5.9-9.5 HD2 PRO 118 - HG2 GLU 120 far 0 77 0 - 6.0-8.5 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.3-9.0 HA MET 68 - HG3 GLU 75 far 0 100 0 - 7.5-7.9 HA LEU 72 - HG2 GLU 120 far 0 73 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (1.16, 2.29, 36.56 ppm; 4.78 A): 2 out of 12 assignments used, quality = 1.00: HG2 LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.9-3.5 6814/2237=69, 11553=60...(21) HB2 LEU 72 + HG3 GLU 75 OK 100 100 100 100 3.4-3.7 3.0/8640=57, ~8645=56...(31) HG2 LYS 76 - HG2 GLU 90 far 2 39 5 - 4.1-6.8 HB2 LEU 72 - HG2 GLU 90 far 2 38 5 - 3.7-7.2 QG2 THR 92 - HG2 GLU 90 far 0 36 0 - 6.2-6.9 QD1 LEU 69 - HG2 GLU 90 far 0 38 0 - 6.3-8.7 QD1 LEU 69 - HG3 GLU 75 far 0 100 0 - 7.5-7.7 QD1 LEU 69 - HG2 GLU 120 far 0 80 0 - 8.5-10.7 HB3 LEU 108 - HG2 GLU 90 far 0 24 0 - 8.5-10.4 HG2 LYS 76 - HG2 GLU 120 far 0 80 0 - 9.1-12.7 QG2 THR 92 - HG3 GLU 75 far 0 98 0 - 9.5-9.7 HB2 LEU 72 - HG2 GLU 120 far 0 80 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 8642 from cnoeabs.peaks (0.73, 2.29, 36.56 ppm; 3.47 A): 2 out of 21 assignments used, quality = 0.89: QD1 LEU 72 + HG3 GLU 75 OK 72 73 100 98 1.8-2.1 8630/2214=44...(18) QD2 LEU 72 + HG3 GLU 75 OK 61 63 100 98 3.5-3.8 ~8633=37, ~8633=33...(19) QD2 LEU 87 - HG2 GLU 90 poor 6 23 25 - 3.7-4.5 QD1 LEU 72 - HG2 GLU 90 far 1 23 5 - 4.1-5.9 QD1 LEU 87 - HG2 GLU 90 far 0 22 0 - 4.4-5.2 QG2 VAL 73 - HG2 GLU 120 far 0 56 0 - 5.2-7.6 QG2 VAL 73 - HG2 GLU 90 far 0 25 0 - 5.4-8.3 QG2 VAL 73 - HG3 GLU 75 far 0 78 0 - 5.8-6.2 QD1 LEU 87 - HG3 GLU 75 far 0 71 0 - 5.8-6.8 QD1 ILE 136 - HG2 GLU 131 far 0 45 0 - 5.8-7.5 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 5.9-7.1 QD2 LEU 87 - HG3 GLU 75 far 0 73 0 - 6.1-8.0 QD2 LEU 108 - HG2 GLU 90 far 0 38 0 - 7.8-8.8 QD1 LEU 108 - HG3 GLU 75 far 0 95 0 - 8.8-9.3 QD2 LEU 87 - HG2 GLU 120 far 0 52 0 - 9.0-14.3 QD2 LEU 108 - HG3 GLU 75 far 0 100 0 - 9.2-10.8 QD1 ILE 136 - HG2 GLU 120 far 0 54 0 - 9.3-11.1 QD2 LEU 72 - HG2 GLU 120 far 0 44 0 - 9.5-12.3 QD1 LEU 72 - HG2 GLU 120 far 0 52 0 - 9.7-12.6 QD1 LEU 87 - HG2 GLU 120 far 0 50 0 - 9.8-12.1 QD1 ILE 136 - HG3 GLU 142 far 0 50 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 8643 from cnoeabs.peaks (0.57, 2.29, 36.56 ppm; 4.10 A increased from 3.46 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 71 + HG3 GLU 75 OK 98 99 100 100 3.7-4.0 8512=96, 8631/2214=59...(10) QD1 LEU 132 - HG2 GLU 131 far 0 60 0 - 4.8-7.0 QD1 LEU 132 - HG2 GLU 120 far 0 71 0 - 7.0-8.8 QG1 VAL 71 - HG2 GLU 90 far 0 37 0 - 8.0-10.6 QG1 VAL 71 - HG2 GLU 120 far 0 77 0 - 8.4-11.2 QD1 LEU 66 - HG2 GLU 120 far 0 80 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 8644 from cnoeabs.peaks (0.31, 2.29, 36.56 ppm; 4.91 A): 2 out of 5 assignments used, quality = 0.98: QD1 ILE 91 + HG3 GLU 75 OK 96 97 100 99 3.7-4.1 8994/2237=59...(14) QD1 ILE 91 + HG2 GLU 90 OK 35 35 100 99 2.0-5.0 10077/3.0=56...(13) HG2 LYS 123 - HG2 GLU 120 far 0 46 0 - 7.0-8.7 QD1 ILE 91 - HG2 GLU 120 far 0 75 0 - 7.7-10.4 QD2 LEU 42 - HG2 GLU 120 far 0 79 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.85, 2.20, 36.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 72 + HG2 GLU 75 OK 100 100 100 100 2.8-3.3 6787/2224=56...(13) HA MET 68 - HG2 GLU 75 far 0 99 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 8646 from cnoeabs.peaks (4.15, 2.20, 36.56 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 76 + HG2 GLU 75 OK 99 100 100 99 3.0-3.3 3.0/2230=59, ~2237=39...(13) HG1 THR 74 - HG2 GLU 75 far 0 85 0 - 5.3-6.3 HA TRP 88 - HG2 GLU 75 far 0 85 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 8647 from cnoeabs.peaks (4.16, 2.12, 28.78 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.78: HG1 THR 74 + HB2 GLU 75 OK 78 95 100 83 3.8-4.3 8628/6795=64...(5) HA LYS 76 - HB2 GLU 75 far 0 100 0 - 5.5-5.6 HA GLU 120 - HG3 PRO 118 far 0 70 0 - 7.5-9.2 HA CYS 121 - HG3 PRO 118 far 0 36 0 - 9.0-9.9 Violated in 2 structures by 0.00 A. Peak 8652 from cnoeabs.peaks (0.71, 4.15, 54.47 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HA LYS 76 OK 99 99 100 100 2.9-3.9 8903=73, 10772/2.9=61...(29) QD2 LEU 87 - HA LYS 76 far 0 99 0 - 4.8-5.3 Violated in 1 structures by 0.01 A. Peak 8653 from cnoeabs.peaks (0.41, 4.15, 54.47 ppm; 4.71 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HA LYS 76 OK 99 99 100 100 4.3-4.7 8821=98, 8801/2.9=86...(25) Violated in 0 structures by 0.00 A. Peak 8654 from cnoeabs.peaks (0.73, 1.46, 31.92 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 87 + HB2 LYS 76 OK 89 89 100 100 2.7-4.1 2.1/11145=67...(37) QD1 LEU 87 + HB2 LYS 76 OK 87 87 100 100 1.6-1.9 11145=70, 8652/2.9=59...(37) QG2 VAL 73 - HB2 LYS 76 far 0 60 0 - 5.8-6.2 QD1 LEU 108 - HB2 LYS 76 far 0 83 0 - 8.3-9.0 QD2 LEU 108 - HB2 LYS 76 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (0.41, 1.46, 31.92 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LYS 76 OK 99 99 100 100 2.5-3.1 8801/1.8=92...(23) HG3 LYS 123 + HB3 LYS 123 OK 57 57 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 8657 from cnoeabs.peaks (0.41, 1.86, 31.92 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 82 + HB3 LYS 76 OK 99 99 100 100 1.9-2.2 8655/1.8=85...(26) QG2 VAL 82 - HB3 LYS 85 far 0 67 0 - 5.6-6.7 QG2 VAL 82 - HB2 LYS 93 far 0 71 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 8658 from cnoeabs.peaks (0.32, 1.16, 24.82 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 91 + HG2 LYS 76 OK 99 99 100 100 2.1-2.8 8979=79, 8980/1.8=62...(25) QD2 LEU 42 + QD1 LEU 26 OK 31 55 95 60 3.7-4.4 10573/2.1=18...(8) Violated in 0 structures by 0.00 A. Peak 8660 from cnoeabs.peaks (0.73, 1.53, 24.82 ppm; 3.79 A): 3 out of 10 assignments used, quality = 0.97: QD2 LEU 87 + HG3 LYS 76 OK 78 78 100 100 2.3-4.2 8897/3.0=36, ~8665=35...(36) QD1 LEU 87 + HG3 LYS 76 OK 76 76 100 100 2.3-3.3 8662/3.0=46...(34) QD1 LEU 72 + HG3 LYS 76 OK 38 68 75 75 4.1-4.5 8648/2284=34...(11) QG2 VAL 73 - HG3 LYS 76 far 0 73 0 - 4.4-5.2 QD1 LEU 108 - HG3 LYS 76 far 0 92 0 - 6.8-7.3 QD1 LEU 72 - HG2 LYS 93 far 0 61 0 - 7.0-7.3 QD2 LEU 108 - HG3 LYS 76 far 0 100 0 - 8.1-9.3 QD1 LEU 108 - HG2 LYS 93 far 0 84 0 - 8.3-8.8 QD2 LEU 108 - HG2 LYS 93 far 0 95 0 - 8.7-9.4 QD2 LEU 87 - HG2 LYS 93 far 0 70 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (0.32, 1.53, 24.82 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HG3 LYS 76 OK 100 100 100 100 1.9-2.1 8979/1.8=97, 8980=75...(17) QD1 ILE 91 - HG2 LYS 93 far 0 95 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 8662 from cnoeabs.peaks (0.71, 1.53, 27.80 ppm; 3.80 A increased from 3.38 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 87 + HD2 LYS 76 OK 99 99 100 100 3.4-4.2 8665/1.8=84...(29) QD2 LEU 87 - HD2 LYS 76 far 0 99 0 - 4.5-5.4 QD2 LEU 108 - HG3 PRO 57 far 0 67 0 - 4.9-6.5 Violated in 3 structures by 0.02 A. Peak 8663 from cnoeabs.peaks (0.32, 1.53, 27.80 ppm; 4.33 A increased from 3.85 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HD2 LYS 76 OK 100 100 100 100 3.8-4.2 8979/3.0=83, 8666/1.8=80...(14) QD2 LEU 42 - HG3 PRO 57 far 0 72 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 8664 from cnoeabs.peaks (0.43, 1.53, 27.80 ppm; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 82 + HD2 LYS 76 OK 97 97 100 100 4.6-4.9 11568/3.0=87...(16) HG2 LYS 114 - HG3 PRO 57 far 0 68 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 8665 from cnoeabs.peaks (0.71, 1.34, 27.80 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.55: QD1 LEU 87 + HD3 LYS 76 OK 55 100 55 99 1.9-4.3 8662/1.8=57...(25) QD2 LEU 87 - HD3 LYS 76 far 10 100 10 - 3.5-5.2 QD2 LEU 108 - HD3 LYS 76 far 0 81 0 - 9.0-11.3 Violated in 9 structures by 0.40 A. Peak 8666 from cnoeabs.peaks (0.32, 1.34, 27.80 ppm; 4.29 A increased from 3.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HD3 LYS 76 OK 100 100 100 100 3.0-4.2 8979/3.0=82, 8663/1.8=76...(15) Violated in 0 structures by 0.00 A. Peak 8684 from cnoeabs.peaks (2.14, 3.51, 44.31 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + HA2 GLY 77 OK 100 100 100 100 3.5-3.9 8769=99, 8768/1.8=97...(18) HB2 GLU 75 - HA2 GLY 77 far 0 83 0 - 7.4-7.5 HB VAL 73 - HA2 GLY 77 far 0 78 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 8685 from cnoeabs.peaks (1.73, 3.51, 44.31 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 81 + HA2 GLY 77 OK 100 100 100 100 4.2-4.5 3.0/8769=68, 3.0/8771=50...(23) HB2 GLU 81 + HA2 GLY 77 OK 99 99 100 100 3.9-4.1 3.0/8769=68, 9994=51...(23) Violated in 0 structures by 0.00 A. Peak 8686 from cnoeabs.peaks (0.65, 3.51, 44.31 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 126 + HA2 GLY 77 OK 87 87 100 100 3.6-4.3 8701/3.6=87, 8673/3.0=83...(10) QD1 ILE 83 - HA2 GLY 77 far 0 85 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8687 from cnoeabs.peaks (0.79, 3.51, 44.31 ppm; 6.42 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 126 + HA2 GLY 77 OK 100 100 100 100 3.1-3.8 2.1/10258=98, ~8673=76...(8) QG2 THR 74 + HA2 GLY 77 OK 99 100 100 100 6.0-6.3 ~8681=71, ~8682=70...(7) QG1 VAL 80 - HA2 GLY 77 far 0 98 0 - 7.8-8.2 QD1 LEU 79 - HA2 GLY 77 far 0 99 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 8688 from cnoeabs.peaks (2.13, 4.35, 44.31 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 81 + HA3 GLY 77 OK 99 99 100 100 1.8-2.1 8768=99, 1.8/8773=98...(17) HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 8.2-8.3 HB VAL 73 - HA3 GLY 77 far 0 92 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8689 from cnoeabs.peaks (1.74, 4.35, 44.31 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA3 GLY 77 OK 100 100 100 100 2.7-3.0 3.0/8768=74, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.7-3.1 3.0/8768=74, 3.0/8773=74...(22) HB ILE 83 - HA3 GLY 77 far 0 92 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8690 from cnoeabs.peaks (2.28, 3.51, 44.31 ppm; 5.38 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 81 + HA2 GLY 77 OK 97 97 100 100 5.0-5.2 1.8/8769=98, 8771=94...(17) HG3 GLU 75 - HA2 GLY 77 far 0 95 0 - 7.6-8.1 HG2 GLU 120 - HA2 GLY 77 far 0 76 0 - 7.9-10.8 HG3 GLU 90 - HA2 GLY 77 far 0 85 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 8704 from cnoeabs.peaks (0.65, 3.08, 43.05 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 126 + HA2 GLY 78 OK 96 96 100 100 1.9-2.5 10256=92, 10253/1.8=88...(21) QD1 ILE 83 - HA2 GLY 78 far 0 71 0 - 6.2-7.1 HB3 LEU 116 - HA2 GLY 78 far 0 60 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8705 from cnoeabs.peaks (0.78, 3.08, 43.05 ppm; 4.26 A): 2 out of 7 assignments used, quality = 1.00: QG2 THR 74 + HA2 GLY 78 OK 99 99 100 100 4.4-4.5 3.2/8607=56, 8710/1.8=42...(14) QD2 LEU 126 + HA2 GLY 78 OK 93 93 100 100 3.7-4.3 2.1/10256=86, ~10253=63...(18) QD1 LEU 79 - HA2 GLY 78 far 0 100 0 - 5.9-6.1 QG1 VAL 80 - HA2 GLY 78 far 0 83 0 - 5.9-6.1 QG2 VAL 73 - HA2 GLY 78 far 0 81 0 - 6.3-6.4 QD1 ILE 136 - HA2 GLY 78 far 0 83 0 - 8.7-9.1 QD1 LEU 72 - HA2 GLY 78 far 0 85 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 8706 from cnoeabs.peaks (0.41, 3.08, 43.05 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 82 + HA2 GLY 78 OK 97 97 100 100 4.8-5.4 9979/3.0=94...(4) QD2 LEU 132 - HA2 GLY 78 far 14 95 15 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 8707 from cnoeabs.peaks (0.09, 3.08, 43.05 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + HA2 GLY 78 OK 85 85 100 100 3.7-3.9 8712/1.8=78...(11) Violated in 0 structures by 0.00 A. Peak 8708 from cnoeabs.peaks (1.70, 4.28, 43.05 ppm; 5.36 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 85 - HA3 GLY 78 far 0 100 0 - 9.8-10.9 Violated in 20 structures by 4.96 A. Peak 8709 from cnoeabs.peaks (1.86, 4.28, 43.05 ppm; 5.72 A): 2 out of 3 assignments used, quality = 0.93: HB3 LEU 126 + HA3 GLY 78 OK 90 90 100 100 3.2-4.2 3.1/10253=98, ~10256=77...(19) HB3 LYS 76 + HA3 GLY 78 OK 23 100 100 23 5.5-5.6 8592/8712=22 HG LEU 69 - HA3 GLY 78 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8710 from cnoeabs.peaks (0.77, 4.28, 43.05 ppm; 4.83 A): 3 out of 10 assignments used, quality = 1.00: QG2 THR 74 + HA3 GLY 78 OK 94 95 100 100 3.1-3.2 8705/1.8=84...(15) QG2 VAL 73 + HA3 GLY 78 OK 92 92 100 100 5.2-5.4 2.1/8712=79, ~8570=68...(10) QD2 LEU 126 + HA3 GLY 78 OK 83 83 100 100 3.7-4.2 2.1/10253=98, ~10256=74...(15) QD1 LEU 79 - HA3 GLY 78 far 0 97 0 - 5.5-5.9 QG1 VAL 80 - HA3 GLY 78 far 0 68 0 - 7.0-7.3 QD1 LEU 72 - HA3 GLY 78 far 0 95 0 - 8.3-8.6 QD2 LEU 72 - HA3 GLY 78 far 0 98 0 - 9.1-9.3 QD1 ILE 136 - HA3 GLY 78 far 0 93 0 - 9.2-9.7 QD1 LEU 108 - HA3 GLY 78 far 0 73 0 - 9.9-10.6 QD2 LEU 95 - HA3 GLY 78 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8711 from cnoeabs.peaks (0.63, 4.28, 43.05 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 126 + HA3 GLY 78 OK 97 97 100 100 1.8-2.1 10253=96, 10256/1.8=88...(17) QD2 LEU 79 - HA3 GLY 78 far 0 99 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 8712 from cnoeabs.peaks (0.10, 4.28, 43.05 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + HA3 GLY 78 OK 99 99 100 100 2.5-2.9 8570/1.8=94, 8561/3.0=82...(11) Violated in 0 structures by 0.00 A. Peak 8714 from cnoeabs.peaks (0.41, 3.12, 58.71 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 82 + HA LEU 79 OK 90 90 100 100 3.3-3.6 10006=84, 2.1/2364=79...(11) QD2 LEU 132 - HA LEU 79 far 0 99 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 8715 from cnoeabs.peaks (0.10, 3.12, 58.71 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + HA LEU 79 OK 98 99 100 99 1.7-1.9 8570=58, 8562/2.8=51...(18) Violated in 0 structures by 0.00 A. Peak 8716 from cnoeabs.peaks (7.15, 0.62, 26.93 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 117 + QD2 LEU 79 OK 99 99 100 99 2.1-3.1 2.2/9981=65...(14) QE TYR 115 - QD2 LEU 79 far 0 99 0 - 8.1-8.7 QD PHE 106 - QD2 LEU 79 far 0 92 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 8717 from cnoeabs.peaks (6.92, 0.62, 26.93 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 112 + QD2 LEU 79 OK 96 97 100 98 1.7-2.1 8719/2.1=62, 2.7/8727=34...(20) HD21 ASN 139 - QD2 LEU 79 far 0 60 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 8718 from cnoeabs.peaks (6.84, 0.62, 26.93 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.94: HZ2 TRP 88 + QD2 LEU 79 OK 94 95 100 100 3.9-4.4 9977/2.1=94, ~8721=58...(17) HE21 GLN 133 - QD2 LEU 79 far 0 60 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 8719 from cnoeabs.peaks (6.91, 0.78, 22.56 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.91: QD TYR 112 + QD1 LEU 79 OK 91 92 100 99 1.8-2.9 8717/2.1=71...(21) QD TYR 112 - QG2 THR 74 far 0 76 0 - 5.3-5.9 QD TYR 112 - QD2 LEU 95 far 0 86 0 - 5.4-5.7 HE21 GLN 25 - QD2 LEU 95 far 0 74 0 - 7.1-9.0 H LEU 29 - QD2 LEU 95 far 0 96 0 - 8.1-8.5 HE21 GLN 111 - QD1 LEU 79 far 0 60 0 - 8.5-10.1 QD TYR 112 - QD2 LEU 126 far 0 46 0 - 8.7-9.5 HE21 GLN 111 - QD2 LEU 95 far 0 54 0 - 9.7-12.2 QD PHE 23 - QD2 LEU 95 far 0 67 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8720 from cnoeabs.peaks (6.83, 0.78, 22.56 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.96: HZ2 TRP 88 + QD1 LEU 79 OK 96 100 100 96 1.8-2.1 2.5/8721=53, 8718/2.1=32...(23) QD PHE 67 - QD2 LEU 95 far 0 95 0 - 5.0-5.5 QD PHE 67 - QG2 THR 74 far 0 86 0 - 7.3-8.0 HE21 GLN 133 - QD1 LEU 79 far 0 85 0 - 8.1-9.2 HZ2 TRP 88 - QG2 THR 74 far 0 87 0 - 8.3-8.7 HD21 ASN 96 - QD2 LEU 95 far 0 69 0 - 8.6-8.8 HZ2 TRP 88 - QD2 LEU 95 far 0 96 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (6.43, 0.78, 22.56 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.97: HH2 TRP 88 + QD1 LEU 79 OK 97 99 100 98 1.9-2.5 2.5/8720=65, 2.4/9935=33...(19) HH2 TRP 88 - QG2 THR 74 far 0 86 0 - 6.9-7.2 HH2 TRP 88 - QD2 LEU 95 far 0 95 0 - 7.0-7.5 HH2 TRP 88 - QD2 LEU 126 far 0 54 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8724 from cnoeabs.peaks (2.75, 1.31, 26.38 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: HG3 MET 113 + HG LEU 79 OK 100 100 100 100 2.8-6.7 8725/2.1=100, ~9326=98...(23) HE2 LYS 76 + HG LEU 87 OK 83 83 100 100 1.9-6.6 ~8665=94, ~8662=90...(27) HE3 LYS 76 + HG LEU 87 OK 80 80 100 100 1.8-5.8 ~8665=94, ~8662=90...(27) HB3 ASN 84 + HG2 LYS 85 OK 30 30 100 100 2.9-4.8 4.0/6926=95, ~8864=95...(13) HE3 LYS 76 - HG2 LYS 85 poor 19 55 35 - 7.3-9.8 HB3 ASN 84 - HG LEU 87 poor 12 46 25 - 5.9-10.9 HB3 GLU 120 - HG LEU 79 lone 3 65 65 7 6.6-8.0 ~11605=3, ~11582=2 HE2 LYS 76 - HG2 LYS 85 far 0 57 0 - 8.2-10.0 HB3 ASN 84 - HG LEU 79 far 0 63 0 - 8.4-10.2 HG3 GLN 111 - HG13 ILE 58 far 0 35 0 - 9.6-11.5 HB3 TYR 70 - HG LEU 79 far 0 73 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 8725 from cnoeabs.peaks (2.76, 0.62, 26.93 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.98: HG3 MET 113 + QD2 LEU 79 OK 98 98 100 100 1.7-4.0 1.8/9326=80, 9327=59...(15) HB3 TYR 70 - QD2 LEU 79 far 0 60 0 - 7.0-8.4 HB3 TYR 119 - QD2 LEU 79 far 0 73 0 - 7.0-8.1 HE2 LYS 114 - QD2 LEU 79 far 0 100 0 - 7.2-9.7 HG3 GLN 111 - QD2 LEU 79 far 0 78 0 - 7.9-9.5 HB3 ASN 84 - QD2 LEU 79 far 0 76 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 8726 from cnoeabs.peaks (3.23, 0.62, 26.93 ppm; 4.53 A): 2 out of 4 assignments used, quality = 0.99: HB3 TYR 117 + QD2 LEU 79 OK 97 98 100 99 2.5-4.1 2.7/8716=76, 4.5/9981=50...(9) HB2 TYR 112 + QD2 LEU 79 OK 68 68 100 100 4.3-5.1 2.7/8717=87, 1.8/8727=72...(18) HD3 ARG 124 - QD2 LEU 79 far 0 97 0 - 9.3-10.9 HD2 ARG 140 - QD2 LEU 79 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 8727 from cnoeabs.peaks (3.42, 0.62, 26.93 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.99: HB3 TYR 112 + QD2 LEU 79 OK 97 97 100 100 2.8-3.8 2.7/8717=98...(16) HB2 TYR 117 + QD2 LEU 79 OK 63 63 100 100 3.8-5.2 2.7/8716=92, 4.5/9981=66...(10) HA THR 74 - QD2 LEU 79 far 0 83 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (3.60, 0.62, 26.93 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 109 + QD2 LEU 79 OK 98 98 100 100 3.5-4.6 9271/2.1=97...(17) Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (3.99, 0.62, 26.93 ppm; 4.66 A): 1 out of 7 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 1.9-2.8 9319=99, 3.0/9317=73...(19) HB3 SER 127 - QD2 LEU 79 far 0 100 0 - 5.6-7.7 HA LYS 114 - QD2 LEU 79 far 0 99 0 - 5.7-6.7 HA GLU 81 - QD2 LEU 79 far 0 57 0 - 7.8-8.3 HA LEU 69 - QD2 LEU 79 far 0 99 0 - 8.1-8.6 HB THR 107 - QD2 LEU 79 far 0 71 0 - 9.6-10.6 HA GLU 122 - QD2 LEU 79 far 0 99 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (3.02, 0.78, 22.56 ppm; 4.03 A increased from 3.79 A): 1 out of 5 assignments used, quality = 0.84: HB3 ASP 65 + QD2 LEU 95 OK 84 84 100 99 1.9-4.0 1.8/8382=68, 8384=56...(20) HB2 PHE 67 - QD2 LEU 95 far 0 84 0 - 6.8-7.0 HD3 ARG 35 - QD2 LEU 95 far 0 92 0 - 7.6-11.3 HB2 PHE 67 - QG2 THR 74 far 0 74 0 - 9.0-9.3 HE2 LYS 34 - QG2 THR 74 far 0 47 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 8732 from cnoeabs.peaks (3.64, 0.78, 22.56 ppm; 4.20 A): 3 out of 7 assignments used, quality = 1.00: HA2 GLY 94 + QD2 LEU 95 OK 93 96 100 98 4.0-4.2 3.5/7119=69...(12) HA THR 92 + QD2 LEU 95 OK 92 92 100 100 3.1-3.4 9067/2.1=83...(24) HA ARG 109 + QD1 LEU 79 OK 55 57 100 96 2.0-3.0 9271=42, 2.9/9934=26...(19) HA ILE 83 - QD1 LEU 79 far 11 73 15 - 4.7-5.0 HA ARG 109 - QD2 LEU 95 far 0 52 0 - 8.5-9.4 HA ARG 109 - QG2 THR 74 far 0 44 0 - 9.1-9.7 HA THR 92 - QD1 LEU 79 far 0 97 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (3.98, 0.78, 22.56 ppm; 3.80 A): 3 out of 19 assignments used, quality = 0.99: HA LEU 69 + QD2 LEU 95 OK 90 90 100 100 2.6-2.8 2.9/8466=67, 9066/2.1=58...(29) HA MET 113 + QD1 LEU 79 OK 84 95 90 99 3.5-4.7 8729/2.1=57, 3.0/9316=50...(21) HA3 GLY 94 + QD2 LEU 95 OK 50 54 100 92 2.9-3.0 3.5/7119=58, 3.0/9049=30...(14) HA GLU 75 - QD2 LEU 126 far 0 53 0 - 4.7-5.2 HA GLU 75 - QG2 THR 74 far 0 85 0 - 5.4-5.4 HB3 SER 127 - QD2 LEU 126 far 0 55 0 - 5.9-7.1 HA LEU 69 - QG2 THR 74 far 0 80 0 - 6.2-6.6 HA PHE 106 - QD1 LEU 79 far 0 65 0 - 6.5-7.6 HA LEU 69 - QD1 LEU 79 far 0 96 0 - 6.6-7.1 HB3 SER 127 - QD1 LEU 79 far 0 100 0 - 6.7-8.2 HA LYS 114 - QD1 LEU 79 far 0 95 0 - 7.3-8.2 HB3 SER 127 - QG2 THR 74 far 0 88 0 - 7.6-8.4 HA MET 113 - QG2 THR 74 far 0 79 0 - 8.0-8.7 HA GLU 122 - QG2 THR 74 far 0 79 0 - 8.6-9.4 HA GLU 122 - QD2 LEU 126 far 0 48 0 - 8.7-9.8 HB3 SER 138 - QD1 LEU 79 far 0 96 0 - 9.5-10.2 HA3 GLY 94 - QG2 THR 74 far 0 47 0 - 9.7-10.1 HA GLU 75 - QD2 LEU 95 far 0 94 0 - 9.9-10.1 HA GLU 75 - QD1 LEU 79 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 8734 from cnoeabs.peaks (2.25, 0.62, 26.93 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 79 OK 100 100 100 100 1.7-4.0 9326=99, 1.8/8725=71...(18) HB3 MET 113 + QD2 LEU 79 OK 88 89 100 100 1.9-4.0 9323=61, 3.0/9326=58...(22) HG2 GLU 131 - QD2 LEU 79 far 0 83 0 - 7.0-9.3 HG3 PRO 129 - QD2 LEU 79 far 0 98 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 8735 from cnoeabs.peaks (1.98, 0.62, 26.93 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.95: QE MET 113 + QD2 LEU 79 OK 95 95 100 100 2.3-3.9 9577/8738=88...(23) HB2 GLN 111 - QD2 LEU 79 far 0 87 0 - 6.6-7.6 HB3 ARG 124 - QD2 LEU 79 far 0 100 0 - 7.8-8.7 QE MET 59 - QD2 LEU 79 far 0 97 0 - 8.0-9.5 HG3 GLU 122 - QD2 LEU 79 far 0 71 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 8736 from cnoeabs.peaks (1.76, 0.62, 26.93 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HB ILE 83 + QD2 LEU 79 OK 100 100 100 100 5.9-6.3 2510/2.1=48, 9996/2.1=48...(17) HB2 GLU 81 - QD2 LEU 79 far 9 87 10 - 7.3-7.6 HG2 PRO 57 - QD2 LEU 79 far 0 65 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 8737 from cnoeabs.peaks (0.95, 0.62, 26.93 ppm; 4.67 A): 0 out of 3 assignments used, quality = 0.00: QG2 ILE 91 - QD2 LEU 79 far 0 65 0 - 6.6-7.0 HB2 LEU 108 - QD2 LEU 79 far 0 71 0 - 6.6-7.7 QG2 THR 51 - QD2 LEU 79 far 0 99 0 - 7.8-8.7 Violated in 20 structures by 1.30 A. Peak 8738 from cnoeabs.peaks (0.40, 0.62, 26.93 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 132 + QD2 LEU 79 OK 100 100 100 100 1.8-2.2 10979/2.1=50...(28) QG2 VAL 82 - QD2 LEU 79 far 0 78 0 - 5.9-6.1 HG3 LYS 123 - QD2 LEU 79 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 8739 from cnoeabs.peaks (0.11, 0.62, 26.93 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD2 LEU 79 OK 100 100 100 100 3.7-4.0 8591/3.1=86, 8715/3.8=86...(18) Violated in 0 structures by 0.00 A. Peak 8740 from cnoeabs.peaks (0.09, 0.78, 22.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.95: QG1 VAL 73 + QD1 LEU 79 OK 84 85 100 99 2.2-3.0 8739/2.1=46, 8715/4.0=41...(22) QG1 VAL 73 + QG2 THR 74 OK 67 69 100 98 2.7-2.9 6778/6782=44...(20) QG1 VAL 73 - QD2 LEU 126 far 0 41 0 - 5.2-5.7 QG1 VAL 73 - QD2 LEU 95 far 0 78 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 8741 from cnoeabs.peaks (0.40, 0.78, 22.56 ppm; 4.13 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 132 + QD1 LEU 79 OK 100 100 100 100 3.9-4.4 8738/2.1=88...(22) QG2 VAL 82 + QD1 LEU 79 OK 77 78 100 99 3.9-4.2 2.1/9982=74, 8616=47...(12) QG2 VAL 82 - QG2 THR 74 far 0 63 0 - 5.2-5.5 QG2 VAL 82 - QD2 LEU 126 far 0 37 0 - 6.3-6.9 HG3 LYS 123 - QG2 THR 74 far 0 85 0 - 6.5-7.4 QG2 VAL 82 - QD2 LEU 95 far 0 72 0 - 6.6-6.8 QD2 LEU 132 - QG2 THR 74 far 0 88 0 - 7.7-8.4 HG3 LYS 123 - QD2 LEU 126 far 0 53 0 - 8.5-9.1 QD2 LEU 132 - QD2 LEU 126 far 0 55 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8742 from cnoeabs.peaks (0.67, 3.13, 67.65 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HA VAL 80 OK 100 100 100 100 1.7-2.4 9984/2426=57...(23) Violated in 0 structures by 0.00 A. Peak 8743 from cnoeabs.peaks (0.42, 3.13, 67.65 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 132 + HA VAL 80 OK 85 85 100 100 4.6-5.1 2.1/9945=99...(33) QG2 VAL 82 - HA VAL 80 far 10 100 10 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 8744 from cnoeabs.peaks (1.30, 3.13, 67.65 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 83 + HA VAL 80 OK 100 100 100 100 4.1-4.7 2.1/8742=91, 3.0/2412=73...(20) HG LEU 79 + HA VAL 80 OK 97 99 100 98 3.0-3.6 ~6860=43, 2542/8742=36...(18) HG2 LYS 85 - HA VAL 80 far 0 85 0 - 7.4-7.8 HG LEU 87 - HA VAL 80 far 0 100 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 8745 from cnoeabs.peaks (1.52, 3.13, 67.65 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + HA VAL 80 OK 100 100 100 100 2.6-2.8 9646=99, 9627/3.2=76...(21) HB3 LEU 79 + HA VAL 80 OK 63 71 95 94 4.2-4.5 8753/2426=27...(18) HG3 LYS 85 - HA VAL 80 far 0 100 0 - 7.2-7.7 HG3 LYS 76 - HA VAL 80 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8746 from cnoeabs.peaks (4.06, 3.13, 67.65 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.90: HA LEU 132 + HA VAL 80 OK 90 90 100 100 2.9-3.3 8748/2426=95...(23) Violated in 0 structures by 0.00 A. Peak 8747 from cnoeabs.peaks (3.84, 0.89, 24.85 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 127 + QG2 VAL 80 OK 100 100 100 100 2.0-3.3 9520=100, 1.8/9991=87...(16) HA GLN 133 - QG2 VAL 80 far 0 97 0 - 5.5-5.7 HD2 PRO 118 - QG2 VAL 80 far 0 92 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 8748 from cnoeabs.peaks (4.07, 0.89, 24.85 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 132 + QG2 VAL 80 OK 97 97 100 100 1.7-1.9 11616=51, 4511/8755=49...(23) HD3 PRO 118 - QG2 VAL 80 far 0 100 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8750 from cnoeabs.peaks (2.45, 0.89, 24.85 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 131 + QG2 VAL 80 OK 95 100 95 100 3.5-4.8 1.8/8752=67, 2.9/8751=62...(31) HG3 GLU 131 + QG2 VAL 80 OK 79 99 80 100 2.1-5.3 1.8/8751=78, 2.9/8752=55...(29) HG3 GLN 133 - QG2 VAL 80 far 0 60 0 - 7.4-7.8 HG2 GLN 133 - QG2 VAL 80 far 0 63 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 8751 from cnoeabs.peaks (2.27, 0.89, 24.85 ppm; 6.80 A): 5 out of 5 assignments used, quality = 1.00: HG3 PRO 129 + QG2 VAL 80 OK 99 100 100 99 6.6-7.0 3.8/9952=95...(4) HG2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 2.2-4.4 1.8/9563=100...(28) HG2 MET 113 + QG2 VAL 80 OK 80 93 90 96 5.0-7.5 9325/8756=88...(3) HG3 GLU 81 + QG2 VAL 80 OK 78 78 100 100 6.5-6.8 4.9/6875=91, 9969/2.1=68...(7) HB3 MET 113 + QG2 VAL 80 OK 57 99 60 95 5.5-8.0 9324/8756=92, 8345/8755=42 Violated in 0 structures by 0.00 A. Peak 8752 from cnoeabs.peaks (2.08, 0.89, 24.85 ppm; 4.64 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 2.4-4.5 8759/2.1=86, 10291=81...(27) HB2 PRO 129 - QG2 VAL 80 far 0 100 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 8753 from cnoeabs.peaks (1.52, 0.89, 24.85 ppm; 3.49 A increased from 3.28 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + QG2 VAL 80 OK 100 100 100 100 3.2-3.5 9627/2.1=85...(18) HB3 LEU 79 + QG2 VAL 80 OK 65 71 100 92 3.1-3.4 4.1/6865=40...(18) HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 7.7-8.3 HG3 LYS 76 - QG2 VAL 80 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8754 from cnoeabs.peaks (1.27, 0.89, 24.85 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.99: HB2 LEU 132 + QG2 VAL 80 OK 99 99 100 100 1.7-1.9 1.8/9987=71, 3.2/8755=64...(29) Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (0.59, 0.89, 24.85 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + QG2 VAL 80 OK 100 100 100 100 2.0-2.4 9600=97, 2.1/9596=47...(28) Violated in 0 structures by 0.00 A. Peak 8756 from cnoeabs.peaks (0.41, 0.89, 24.85 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 132 + QG2 VAL 80 OK 99 99 100 100 3.0-3.5 9596=98, 2.1/8755=87...(30) QG2 VAL 82 - QG2 VAL 80 far 0 90 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (2.74, 0.80, 21.79 ppm; 5.37 A): 3 out of 15 assignments used, quality = 0.88: HB2 ASN 84 + QG1 VAL 80 OK 63 63 100 100 3.7-5.0 3.5/8765=94, 4.0/9964=72...(10) HB3 TYR 70 + QG2 THR 74 OK 46 50 100 92 4.2-4.7 3.0/8761=91, 4.4/10260=6 HB3 GLU 120 + QG2 THR 74 OK 41 46 100 90 3.6-5.0 3.0/8618=52, 3.6/9438=51...(6) HB3 GLU 120 - QD2 LEU 126 far 0 76 0 - 6.2-7.0 HG3 MET 113 - QG1 VAL 80 far 0 100 0 - 6.7-9.5 HB3 ASP 137 - QG1 VAL 80 far 0 100 0 - 7.3-7.9 HE3 LYS 76 - QG2 THR 74 far 0 46 0 - 8.2-9.9 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 8.3-9.9 HG3 MET 113 - QG2 THR 74 far 0 58 0 - 8.4-11.2 HE2 LYS 76 - QG2 THR 74 far 0 51 0 - 8.5-9.9 HB3 TYR 70 - QD2 LEU 126 far 0 81 0 - 8.9-9.6 HB2 PHE 38 - QG2 THR 74 far 0 50 0 - 8.9-9.6 HE3 LYS 76 - QD2 LEU 126 far 0 76 0 - 9.2-10.5 HE2 LYS 76 - QD2 LEU 126 far 0 82 0 - 9.7-10.5 HB2 ASN 84 - QD2 LEU 126 far 0 53 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (2.27, 0.80, 21.79 ppm; 5.00 A): 2 out of 14 assignments used, quality = 1.00: HG2 GLU 131 + QG1 VAL 80 OK 98 98 100 100 1.7-4.2 8751/2.1=92, 2.9/8759=86...(26) HG3 GLU 81 + QG1 VAL 80 OK 77 78 100 99 5.1-5.3 3.7/9970=72, 4.9/6874=62...(7) HG3 GLU 75 - QG2 THR 74 far 0 37 0 - 6.0-6.6 HG2 MET 113 - QG1 VAL 80 far 0 93 0 - 6.7-9.3 HG3 GLU 81 - QD2 LEU 126 far 0 67 0 - 6.9-7.4 HB3 MET 113 - QG1 VAL 80 far 0 99 0 - 7.4-9.9 HG3 GLU 75 - QD2 LEU 126 far 0 63 0 - 7.5-8.1 HG3 PRO 129 - QG1 VAL 80 far 0 100 0 - 8.3-8.6 HG2 MET 113 - QG2 THR 74 far 0 51 0 - 8.9-11.0 HG3 GLU 81 - QG2 THR 74 far 0 40 0 - 9.0-9.2 HG2 GLU 90 - QG2 THR 74 far 0 57 0 - 9.2-12.1 HB3 MET 113 - QG2 THR 74 far 0 58 0 - 9.3-10.9 HG3 GLU 90 - QG2 THR 74 far 0 57 0 - 9.6-11.0 HG2 GLU 131 - QD2 LEU 126 far 0 89 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (2.07, 0.80, 21.79 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 2.0-4.4 10404=73, 8752/2.1=57...(23) HB2 PRO 129 - QG1 VAL 80 far 0 97 0 - 8.0-8.3 HG2 PRO 118 - QG2 THR 74 far 0 43 0 - 9.0-10.5 HB2 GLU 131 - QD2 LEU 126 far 0 72 0 - 9.3-11.3 HG2 GLU 122 - QG2 THR 74 far 0 54 0 - 9.7-10.7 HA ARG 35 - QG2 THR 74 far 0 56 0 - 9.8-10.9 Violated in 1 structures by 0.02 A. Peak 8760 from cnoeabs.peaks (1.29, 0.80, 21.79 ppm; 5.25 A increased from 4.42 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 79 + QG1 VAL 80 OK 85 89 100 96 4.7-5.2 8744/3.2=39, ~8753=27...(19) HG12 ILE 83 + QG1 VAL 80 OK 84 93 90 100 5.4-5.9 ~9984=82, ~9946=79...(22) HG LEU 79 - QG2 THR 74 far 0 47 0 - 7.4-7.8 HG LEU 87 - QG1 VAL 80 far 0 97 0 - 8.1-10.2 HG LEU 79 - QD2 LEU 126 far 0 78 0 - 9.1-9.7 HG LEU 87 - QG2 THR 74 far 0 55 0 - 9.1-10.3 HG12 ILE 83 - QG2 THR 74 far 0 51 0 - 9.8-10.4 HG LEU 87 - QD2 LEU 126 far 0 88 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8761 from cnoeabs.peaks (4.33, 0.80, 21.79 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.80: HA TYR 70 + QG2 THR 74 OK 57 57 100 99 2.7-3.1 8480=95, 6771/6782=49...(11) HA3 GLY 77 + QD2 LEU 126 OK 54 67 85 94 4.4-5.1 ~10258=49, ~8686=38...(9) HA3 GLY 77 - QG2 THR 74 far 0 40 0 - 6.8-7.0 HA3 GLY 77 - QG1 VAL 80 far 0 78 0 - 6.9-7.3 HA TYR 70 - QD2 LEU 126 far 0 90 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 8762 from cnoeabs.peaks (4.31, 0.89, 24.85 ppm; 5.95 A increased from 5.29 A): 1 out of 3 assignments used, quality = 0.36: HA3 GLY 78 + QG2 VAL 80 OK 36 60 100 61 5.6-6.0 3.6/9963=58, 8709/2.1=5 HA PRO 118 - QG2 VAL 80 far 0 63 0 - 7.6-8.7 HA TYR 70 - QG2 VAL 80 far 0 90 0 - 9.3-9.5 Violated in 3 structures by 0.00 A. Peak 8763 from cnoeabs.peaks (7.72, 0.89, 24.85 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: H LEU 132 + QG2 VAL 80 OK 99 99 100 100 2.3-2.7 9548=96, 2.8/8748=73...(25) HD21 ASN 128 - QG2 VAL 80 far 0 100 0 - 4.9-5.8 H ALA 134 - QG2 VAL 80 far 0 63 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 8764 from cnoeabs.peaks (6.57, 0.89, 24.85 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 117 + QG2 VAL 80 OK 97 99 100 98 3.8-4.4 9571/9596=68, 10299=54...(6) Violated in 3 structures by 0.00 A. Peak 8765 from cnoeabs.peaks (6.64, 0.80, 21.79 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.94: HD21 ASN 84 + QG1 VAL 80 OK 94 99 100 95 1.8-2.1 1.7/8847=53, 8849=50...(9) HD21 ASN 84 - QD2 LEU 126 far 0 90 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 8766 from cnoeabs.peaks (7.44, 0.80, 21.79 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.99: HD22 ASN 84 + QG1 VAL 80 OK 98 100 100 98 2.0-3.3 1.7/8765=73, 8847=71...(9) H LEU 126 + QD2 LEU 126 OK 59 60 100 97 3.1-3.6 3.0/4272=56, 7579=39...(12) H LEU 126 - QG2 THR 74 far 0 35 0 - 4.8-5.1 HD22 ASN 84 - QD2 LEU 126 far 0 91 0 - 8.3-11.8 H LEU 126 - QG1 VAL 80 far 0 71 0 - 8.4-8.8 HD22 ASN 84 - QG2 THR 74 far 0 58 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8767 from cnoeabs.peaks (8.49, 1.74, 29.11 ppm; 4.92 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.99: H VAL 80 + HB2 GLU 81 OK 99 100 100 99 4.7-4.7 3.5/6877=44, 4.0/8784=41...(13) H LEU 108 - HB3 ARG 109 poor 20 28 100 72 4.8-5.1 7284/4.0=57, 7303/4.6=24...(4) H VAL 80 - HB3 GLU 81 far 0 87 0 - 5.7-5.9 H VAL 80 - HB3 ARG 109 far 0 39 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 8768 from cnoeabs.peaks (4.36, 2.14, 35.27 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 77 + HG2 GLU 81 OK 100 100 100 100 1.8-2.1 8773/1.8=74, 1.8/8769=67...(17) Violated in 0 structures by 0.00 A. Peak 8769 from cnoeabs.peaks (3.51, 2.14, 35.27 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 77 + HG2 GLU 81 OK 100 100 100 100 3.5-3.9 1.8/8768=84, 8684=64...(18) Violated in 0 structures by 0.00 A. Peak 8770 from cnoeabs.peaks (2.96, 2.14, 35.27 ppm; 5.03 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 85 + HG2 GLU 81 OK 97 97 100 100 2.8-5.2 3.5/8779=74, 3.5/8780=68...(31) HE3 LYS 85 + HG2 GLU 81 OK 90 90 100 100 2.1-5.5 3.5/8779=74, 3.5/8780=68...(31) HA VAL 82 + HG2 GLU 81 OK 78 78 100 100 5.2-5.5 2.9/2461=75, 4.8/2435=64...(20) Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (3.51, 2.29, 35.27 ppm; 5.24 A increased from 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 77 + HG3 GLU 81 OK 100 100 100 100 5.0-5.2 1.8/8773=99, 8769/1.8=97...(17) Violated in 0 structures by 0.00 A. Peak 8773 from cnoeabs.peaks (4.36, 2.29, 35.27 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 77 + HG3 GLU 81 OK 100 100 100 100 3.4-3.6 8768/1.8=77, 9973=54...(16) Violated in 0 structures by 0.00 A. Peak 8779 from cnoeabs.peaks (1.53, 2.14, 35.27 ppm; 4.23 A increased from 3.76 A): 1 out of 5 assignments used, quality = 0.97: HG3 LYS 85 + HG2 GLU 81 OK 97 97 100 100 3.6-4.2 1.8/8780=66, 10043=54...(31) HG3 LYS 76 - HG2 GLU 81 far 0 100 0 - 6.5-6.9 HD2 LYS 76 - HG2 GLU 81 far 0 100 0 - 6.6-7.4 QB ALA 135 - HG2 GLU 81 far 0 99 0 - 7.3-7.7 HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 8780 from cnoeabs.peaks (1.33, 2.14, 35.27 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.98: HG2 LYS 85 + HG2 GLU 81 OK 98 98 100 100 4.2-4.6 1.8/8779=88, 10042=74...(30) HG LEU 87 - HG2 GLU 81 far 0 60 0 - 5.5-7.3 HD3 LYS 76 - HG2 GLU 81 far 0 92 0 - 6.3-8.3 HG LEU 79 - HG2 GLU 81 far 0 78 0 - 9.3-9.9 HG12 ILE 83 - HG2 GLU 81 far 0 71 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8781 from cnoeabs.peaks (0.71, 2.14, 35.27 ppm; 4.43 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG2 GLU 81 OK 100 100 100 100 3.7-4.4 10061/3.0=74, 8892=73...(18) QD2 LEU 87 - HG2 GLU 81 far 0 100 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 8782 from cnoeabs.peaks (0.42, 2.14, 35.27 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HG2 GLU 81 OK 100 100 100 100 4.8-5.0 6896/2461=84...(19) Violated in 0 structures by 0.00 A. Peak 8783 from cnoeabs.peaks (0.43, 1.74, 29.11 ppm; 4.94 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 82 + HB2 GLU 81 OK 99 99 100 100 4.1-4.3 6896/4.6=73, 8776/4.0=59...(21) QG2 VAL 82 + HB3 GLU 81 OK 85 85 100 100 3.1-3.3 8882/10061=77...(20) QG2 VAL 82 - HB3 ARG 109 far 0 38 0 - 6.5-8.2 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 8.1-10.3 QD2 LEU 132 - HB2 GLU 81 far 0 57 0 - 8.3-9.0 QD2 LEU 132 - HB3 GLU 81 far 0 44 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8784 from cnoeabs.peaks (0.79, 1.74, 29.11 ppm; 4.95 A): 2 out of 12 assignments used, quality = 0.99: QG1 VAL 80 + HB2 GLU 81 OK 99 100 100 99 4.9-5.0 9970/3.0=79, 6874/4.0=74...(10) QD1 LEU 79 + HB3 ARG 109 OK 35 35 100 99 3.6-4.7 9271/3.0=56, ~8728=44...(20) QD2 LEU 126 - HB2 GLU 81 far 15 100 15 - 5.4-5.8 QG1 VAL 80 - HB3 GLU 81 far 0 86 0 - 5.6-5.8 QD1 LEU 79 - HB2 GLU 81 far 0 97 0 - 6.2-6.5 QD2 LEU 126 - HB3 GLU 81 far 0 87 0 - 6.3-6.7 QD1 LEU 79 - HB3 GLU 81 far 0 80 0 - 6.3-6.5 QG2 THR 74 - HB2 GLU 81 far 0 98 0 - 6.6-6.9 QG2 THR 74 - HB3 GLU 81 far 0 83 0 - 7.2-7.4 QG1 VAL 80 - HB3 ARG 109 far 0 39 0 - 8.0-8.9 QD1 LEU 95 - HB3 ARG 109 far 0 23 0 - 8.3-9.4 QD2 LEU 95 - HB3 ARG 109 far 0 32 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 8785 from cnoeabs.peaks (0.68, 1.74, 29.11 ppm; 6.80 A): 7 out of 10 assignments used, quality = 1.00: QD1 ILE 83 + HB2 GLU 81 OK 83 98 100 85 5.9-6.7 8775/4.0=63...(3) QD1 LEU 87 + HB2 GLU 81 OK 68 68 100 100 4.9-5.3 8781/3.0=96...(10) QD1 ILE 83 + HB3 GLU 81 OK 53 83 100 65 6.2-6.9 8775/4.0=63, 8742/3546=2 QD1 LEU 87 + HB3 GLU 81 OK 53 53 100 100 3.4-3.8 8781/3.0=96, 10061=55...(14) QD2 LEU 87 + HB2 GLU 81 OK 52 65 80 100 5.5-7.5 ~10061=99, ~8781=84...(12) QD2 LEU 87 + HB3 GLU 81 OK 50 50 100 100 4.1-6.1 2.1/10061=99, ~8781=84...(15) QD1 ILE 83 + HB3 ARG 109 OK 37 37 100 100 4.0-4.8 10030/3.6=96, ~9861=89...(13) QD2 LEU 87 - HB3 ARG 109 poor 14 20 70 - 6.7-11.3 QD2 LEU 39 - HD2 LYS 36 far 0 79 0 - 7.7-8.9 QD1 LEU 87 - HB3 ARG 109 far 0 21 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (1.55, 2.29, 35.27 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.96: HD2 LYS 85 + HG3 GLU 81 OK 92 92 100 100 2.2-4.2 3.0/8787=44, ~8779=38...(30) HD3 LYS 85 + HG3 GLU 81 OK 57 76 75 100 2.6-4.9 3.0/8787=44, ~8779=38...(34) QB ALA 135 - HG3 GLU 81 far 0 60 0 - 6.1-6.5 HB2 LEU 126 - HG3 GLU 81 far 0 89 0 - 6.6-7.3 HG3 LYS 76 - HG3 GLU 81 far 0 71 0 - 7.5-8.2 HD2 LYS 76 - HG3 GLU 81 far 0 81 0 - 8.1-9.0 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 8787 from cnoeabs.peaks (1.32, 2.29, 35.27 ppm; 4.97 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 85 + HG3 GLU 81 OK 100 100 100 100 3.3-3.9 10042/1.8=84, ~8779=72...(31) HG LEU 87 - HG3 GLU 81 far 0 87 0 - 5.9-8.1 HD3 LYS 76 - HG3 GLU 81 far 0 68 0 - 7.5-9.9 HG LEU 79 - HG3 GLU 81 far 0 97 0 - 8.9-9.4 HG12 ILE 83 - HG3 GLU 81 far 0 93 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 8789 from cnoeabs.peaks (0.72, 2.29, 35.27 ppm; 4.91 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 87 + HG3 GLU 81 OK 95 96 100 100 4.6-5.0 8781/1.8=83...(13) QD2 LEU 87 - HG3 GLU 81 far 0 97 0 - 5.8-6.6 Violated in 1 structures by 0.00 A. Peak 8790 from cnoeabs.peaks (0.42, 2.29, 35.27 ppm; 5.77 A increased from 4.86 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HG3 GLU 81 OK 100 100 100 100 5.4-5.6 8782/1.8=88...(22) QD2 LEU 132 - HG3 GLU 81 far 0 85 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8794 from cnoeabs.peaks (-1.12, 3.12, 58.71 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA LEU 79 OK 99 99 100 100 4.5-4.7 2.1/10006=95...(16) Violated in 0 structures by 0.00 A. Peak 8795 from cnoeabs.peaks (0.08, 1.37, 30.17 ppm; 5.84 A): 1 out of 2 assignments used, quality = 0.63: QG1 VAL 73 + HB VAL 82 OK 63 63 100 100 3.3-3.6 2.1/8814=96, 8797/2.1=96...(33) QG1 VAL 73 - HB2 ARG 109 far 0 29 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 8796 from cnoeabs.peaks (0.11, -1.12, 18.38 ppm; 4.47 A increased from 4.21 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QG1 VAL 82 OK 100 100 100 100 4.0-4.3 8585/2.1=98, 10653=97...(33) Violated in 0 structures by 0.00 A. Peak 8797 from cnoeabs.peaks (0.10, 0.42, 24.59 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 73 + QG2 VAL 82 OK 97 97 100 100 2.2-2.6 8585=95, 2.1/8594=55...(39) Violated in 0 structures by 0.00 A. Peak 8798 from cnoeabs.peaks (0.73, 0.42, 24.59 ppm; 2.80 A): 3 out of 8 assignments used, quality = 0.97: QG2 VAL 73 + QG2 VAL 82 OK 80 81 100 100 2.3-2.7 2.1/8585=55, 8594=45...(30) QD1 LEU 87 + QG2 VAL 82 OK 68 68 100 99 2.5-3.0 8882=35, 2.1/11566=34...(41) QD2 LEU 87 + QG2 VAL 82 OK 53 71 75 99 1.6-4.6 2.1/8882=48...(40) QD1 LEU 108 - QG2 VAL 82 far 0 96 0 - 4.8-5.4 QD1 LEU 72 - QG2 VAL 82 far 0 76 0 - 5.0-5.3 QD2 LEU 108 - QG2 VAL 82 far 0 100 0 - 6.1-6.9 QD2 LEU 72 - QG2 VAL 82 far 0 65 0 - 6.2-6.3 QD1 ILE 136 - QG2 VAL 82 far 0 78 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 8799 from cnoeabs.peaks (1.08, 0.42, 24.59 ppm; 3.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8800 from cnoeabs.peaks (1.20, 0.42, 24.59 ppm; 3.49 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 108 - QG2 VAL 82 far 0 97 0 - 5.9-6.3 QG2 THR 107 - QG2 VAL 82 far 0 73 0 - 8.9-9.7 Violated in 20 structures by 2.49 A. Peak 8801 from cnoeabs.peaks (1.88, 0.42, 24.59 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.87: HB3 LYS 76 + QG2 VAL 82 OK 87 87 100 100 1.9-2.2 3.0/11568=57...(24) HB3 LYS 85 - QG2 VAL 82 far 0 93 0 - 5.6-6.7 HG LEU 69 - QG2 VAL 82 far 0 90 0 - 5.7-6.0 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 6.8-7.2 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 7.8-8.7 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8802 from cnoeabs.peaks (2.12, 0.42, 24.59 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 73 + QG2 VAL 82 OK 100 100 100 100 4.0-4.3 2.1/8585=100...(32) HG2 GLU 81 + QG2 VAL 82 OK 81 81 100 100 4.8-5.0 8892/8882=65...(19) HB2 GLU 75 - QG2 VAL 82 far 0 100 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 8803 from cnoeabs.peaks (2.77, 0.42, 24.59 ppm; 5.00 A increased from 4.71 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + QG2 VAL 82 OK 99 99 100 100 4.0-5.6 3.9/11568=80...(19) HE2 LYS 76 + QG2 VAL 82 OK 97 97 100 100 4.1-5.4 3.9/11568=80...(20) HB3 ASN 84 - QG2 VAL 82 far 0 95 0 - 6.2-7.9 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 8804 from cnoeabs.peaks (3.19, 0.42, 24.59 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 73 + QG2 VAL 82 OK 100 100 100 100 1.8-2.0 8583=88, 2174/8585=54...(41) Violated in 0 structures by 0.00 A. Peak 8805 from cnoeabs.peaks (3.17, -1.12, 18.38 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.71: HA VAL 73 + QG1 VAL 82 OK 71 71 100 100 3.7-4.1 8804/2.1=91...(35) HD2 ARG 144 - QG1 VAL 82 far 0 85 0 - 9.2-19.9 HD3 ARG 144 - QG1 VAL 82 far 0 73 0 - 9.6-19.5 HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8806 from cnoeabs.peaks (1.91, -1.12, 18.38 ppm; 4.99 A): 2 out of 10 assignments used, quality = 1.00: HG13 ILE 83 + QG1 VAL 82 OK 100 100 100 100 3.1-4.0 9991=91, 11136/2.1=80...(18) HB2 LYS 86 + QG1 VAL 82 OK 39 100 40 98 5.2-5.8 6992/8877=73...(7) HB2 ARG 89 - QG1 VAL 82 far 0 85 0 - 5.9-7.3 HB3 ARG 89 - QG1 VAL 82 far 0 93 0 - 6.4-7.4 HB3 LEU 69 - QG1 VAL 82 far 0 98 0 - 7.2-7.7 QE MET 68 - QG1 VAL 82 far 0 99 0 - 8.1-8.5 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 8.5-8.8 HB ILE 136 - QG1 VAL 82 far 0 100 0 - 9.2-9.7 HB ILE 101 - QG1 VAL 82 far 0 95 0 - 9.6-10.2 HB3 GLN 111 - QG1 VAL 82 far 0 90 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8807 from cnoeabs.peaks (1.58, -1.12, 18.38 ppm; 3.90 A): 0 out of 8 assignments used, quality = 0.00: HG2 ARG 109 - QG1 VAL 82 far 9 93 10 - 4.4-5.5 HG3 ARG 109 - QG1 VAL 82 far 0 100 0 - 4.7-5.7 HD2 LYS 85 - QG1 VAL 82 far 0 97 0 - 5.9-6.6 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 6.2-6.6 HD3 LYS 85 - QG1 VAL 82 far 0 100 0 - 6.2-7.1 HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 6.8-6.9 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 9.3-10.2 HB2 LEU 97 - QG1 VAL 82 far 0 60 0 - 9.9-10.2 Violated in 20 structures by 0.33 A. Peak 8808 from cnoeabs.peaks (1.24, -1.12, 18.38 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.24: HB3 LEU 87 + QG1 VAL 82 OK 24 97 25 100 3.5-4.7 7002/8877=44...(32) QG2 THR 107 - QG1 VAL 82 far 0 76 0 - 7.6-8.4 QG2 THR 99 - QG1 VAL 82 far 0 90 0 - 8.8-9.3 HB2 LEU 132 - QG1 VAL 82 far 0 87 0 - 8.8-9.3 HB3 LEU 97 - QG1 VAL 82 far 0 93 0 - 9.0-9.4 Violated in 20 structures by 0.96 A. Peak 8809 from cnoeabs.peaks (1.05, -1.12, 18.38 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 91 + QG1 VAL 82 OK 100 100 100 100 2.0-2.5 11028=100, 2.1/11029=89...(21) HB2 LEU 116 - QG1 VAL 82 far 0 96 0 - 8.1-9.0 QG2 THR 110 - QG1 VAL 82 far 0 89 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8810 from cnoeabs.peaks (0.73, -1.12, 18.38 ppm; 3.52 A increased from 3.13 A): 4 out of 7 assignments used, quality = 0.99: QD1 LEU 87 + QG1 VAL 82 OK 83 83 100 100 3.3-4.1 8882/2.1=54, 3.2/8808=53...(34) QD1 LEU 108 + QG1 VAL 82 OK 71 87 100 82 3.5-4.0 10168/8826=19...(14) QG2 VAL 73 + QG1 VAL 82 OK 65 65 100 100 2.9-3.4 11036=52, 2.1/8796=47...(36) QD2 LEU 87 + QG1 VAL 82 OK 64 85 75 100 1.6-4.4 3.1/8808=53, 2.1/8883=51...(39) QD2 LEU 108 - QG1 VAL 82 far 0 100 0 - 5.3-5.8 QD1 LEU 72 - QG1 VAL 82 far 0 60 0 - 6.0-6.5 QD1 ILE 136 - QG1 VAL 82 far 0 63 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8811 from cnoeabs.peaks (0.91, -1.12, 18.38 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.93: QG2 ILE 91 + QG1 VAL 82 OK 93 93 100 100 3.8-4.2 11026=89, 3.3/11029=80...(23) HB2 LEU 108 - QG1 VAL 82 far 14 90 15 - 4.8-6.0 QG2 VAL 80 - QG1 VAL 82 far 0 85 0 - 6.8-7.0 QD1 ILE 101 - QG1 VAL 82 far 0 65 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 8812 from cnoeabs.peaks (0.31, -1.12, 18.38 ppm; 3.25 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + QG1 VAL 82 OK 97 97 100 100 2.8-3.0 11029=95, 8813/2.1=58...(28) Violated in 0 structures by 0.00 A. Peak 8813 from cnoeabs.peaks (0.30, 0.42, 24.59 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.78: QD1 ILE 91 + QG2 VAL 82 OK 78 78 100 100 1.8-2.1 8812/2.1=62...(41) Violated in 0 structures by 0.00 A. Peak 8814 from cnoeabs.peaks (0.76, 1.37, 30.17 ppm; 4.35 A): 3 out of 13 assignments used, quality = 1.00: QG2 VAL 73 + HB VAL 82 OK 99 99 100 100 3.5-3.9 8594/2.1=92...(30) QD1 LEU 79 + HB VAL 82 OK 82 83 100 99 3.2-3.4 9982/2.1=59, 8616/2.1=54...(14) QD1 LEU 79 + HB2 ARG 109 OK 30 41 75 99 3.8-5.4 9271/3.0=69, ~8728=33...(20) QD1 LEU 108 - HB2 ARG 109 far 2 48 5 - 4.9-6.4 QD1 ILE 136 - HB2 ARG 109 far 0 56 0 - 5.2-6.1 QD1 LEU 108 - HB VAL 82 far 0 92 0 - 5.7-6.3 QG2 VAL 73 - HB2 ARG 109 far 0 56 0 - 6.1-7.6 QD1 ILE 136 - HB VAL 82 far 0 100 0 - 7.0-7.3 QG2 THR 74 - HB VAL 82 far 0 78 0 - 7.1-7.5 QD1 LEU 72 - HB VAL 82 far 0 100 0 - 7.9-8.3 QD2 LEU 126 - HB VAL 82 far 0 60 0 - 8.6-9.2 QD2 LEU 95 - HB VAL 82 far 0 90 0 - 8.8-9.1 QD2 LEU 72 - HB VAL 82 far 0 100 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 8815 from cnoeabs.peaks (0.73, 2.98, 66.39 ppm; 3.23 A): 2 out of 12 assignments used, quality = 0.94: QD1 LEU 87 + HA VAL 82 OK 83 83 100 100 2.0-3.1 8882/2492=36, 8895=36...(39) QD2 LEU 87 + HA VAL 82 OK 64 85 75 100 1.6-4.3 2.1/8895=35, 3.1/8886=29...(37) QG2 VAL 73 - HA VAL 82 far 0 65 0 - 5.3-5.8 QD1 LEU 72 - HA VAL 71 far 0 30 0 - 5.5-5.8 QG2 VAL 73 - HA VAL 71 far 0 33 0 - 6.2-6.2 QD1 LEU 108 - HA VAL 82 far 0 87 0 - 6.9-7.3 QD1 LEU 72 - HA VAL 82 far 0 60 0 - 7.7-8.1 QD1 ILE 136 - HA VAL 82 far 0 63 0 - 8.5-8.7 QD2 LEU 108 - HA VAL 82 far 0 100 0 - 8.9-9.6 QD2 LEU 87 - HA VAL 71 far 0 46 0 - 9.5-12.0 QD2 LEU 108 - HA VAL 71 far 0 61 0 - 9.7-11.6 QD1 LEU 87 - HA VAL 71 far 0 44 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8816 from cnoeabs.peaks (1.26, 2.98, 66.39 ppm; 3.75 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 104 - HA VAL 82 far 0 90 0 - 10.0-10.5 Violated in 20 structures by 6.42 A. Peak 8818 from cnoeabs.peaks (1.57, 2.98, 66.39 ppm; 4.76 A increased from 4.24 A): 2 out of 9 assignments used, quality = 0.96: HD2 LYS 85 + HA VAL 82 OK 91 100 100 91 4.1-4.9 3.6/2580=60, 5.7/6949=43...(8) HD3 LYS 85 + HA VAL 82 OK 53 100 60 88 4.8-5.6 3.6/2580=60, 5.7/6949=43...(7) HG3 ARG 124 - HA VAL 71 far 0 60 0 - 6.5-8.0 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 7.2-8.4 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 7.6-8.7 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 8.1-8.4 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 8.3-8.4 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 9.5-10.4 HB2 LEU 79 - HA VAL 71 far 0 36 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8819 from cnoeabs.peaks (3.67, 0.42, 24.59 ppm; 5.60 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG2 VAL 82 OK 99 99 100 100 5.4-5.4 8824/2.1=98, 9992/2.1=96...(16) HA ILE 91 + QG2 VAL 82 OK 63 63 100 100 5.1-5.3 3.2/10010=90...(17) HA THR 92 - QG2 VAL 82 far 0 83 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 8820 from cnoeabs.peaks (4.03, 0.42, 24.59 ppm; 5.41 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 81 + QG2 VAL 82 OK 99 99 100 100 5.1-5.1 3.6/6896=96, 2.9/8776=82...(22) HA MET 113 - QG2 VAL 82 far 0 60 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8821 from cnoeabs.peaks (4.15, 0.42, 24.59 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 76 + QG2 VAL 82 OK 100 100 100 100 4.3-4.7 8653=85, 2.9/8801=80...(24) HA TRP 88 + QG2 VAL 82 OK 80 81 100 100 3.3-3.9 8826/2.1=66, ~9973=48...(22) HG1 THR 74 - QG2 VAL 82 far 0 81 0 - 6.2-6.7 HA LEU 126 - QG2 VAL 82 far 0 100 0 - 8.9-9.9 HA GLU 120 - QG2 VAL 82 far 0 93 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 8822 from cnoeabs.peaks (4.64, 0.42, 24.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + QG2 VAL 82 OK 100 100 100 100 4.6-5.6 8827/2.1=100...(24) Violated in 0 structures by 0.00 A. Peak 8823 from cnoeabs.peaks (6.79, 0.42, 24.59 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: H LYS 76 + QG2 VAL 82 OK 100 100 100 100 3.7-3.9 8649=77, 6813/8801=51...(24) QE TYR 112 - QG2 VAL 82 far 0 99 0 - 5.1-5.5 Violated in 3 structures by 0.00 A. Peak 8824 from cnoeabs.peaks (3.67, -1.12, 18.38 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: HA ILE 83 + QG1 VAL 82 OK 99 99 100 100 3.1-3.4 9988=98, 2.9/6907=73...(20) HA ILE 91 - QG1 VAL 82 far 0 63 0 - 5.3-5.7 HA THR 92 - QG1 VAL 82 far 0 83 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 8825 from cnoeabs.peaks (3.96, -1.12, 18.38 ppm; 5.24 A): 1 out of 6 assignments used, quality = 0.60: HA LYS 86 + QG1 VAL 82 OK 60 60 100 100 3.3-3.7 3.6/8877=89, 3.0/8871=84...(12) HA PHE 106 - QG1 VAL 82 far 0 100 0 - 6.3-7.1 HA GLU 75 - QG1 VAL 82 far 0 90 0 - 8.9-9.2 HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 9.0-9.3 HB3 SER 127 - QG1 VAL 82 far 0 68 0 - 9.2-10.1 HB3 SER 103 - QG1 VAL 82 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8826 from cnoeabs.peaks (4.18, -1.12, 18.38 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.96: HA TRP 88 + QG1 VAL 82 OK 96 96 100 100 1.9-2.2 8931=85, 3.0/9973=69...(28) HG1 THR 74 - QG1 VAL 82 far 0 96 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 8827 from cnoeabs.peaks (4.64, -1.12, 18.38 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.7-4.4 3.0/8877=93, 10056=93...(23) HG1 THR 110 - QG1 VAL 82 far 0 100 0 - 8.7-10.3 HA ASN 139 - QG1 VAL 82 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 8828 from cnoeabs.peaks (6.83, -1.12, 18.38 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + QG1 VAL 82 OK 100 100 100 100 3.4-3.9 8720/9941=64...(24) Violated in 0 structures by 0.00 A. Peak 8829 from cnoeabs.peaks (8.12, -1.12, 18.38 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QG1 VAL 82 OK 100 100 100 100 2.3-2.7 8877=99, 8887/2.4=61...(19) H SER 138 - QG1 VAL 82 far 0 68 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8830 from cnoeabs.peaks (9.54, -1.12, 18.38 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.7-3.4 8925=95, 2.8/8828=75...(24) Violated in 0 structures by 0.00 A. Peak 8831 from cnoeabs.peaks (8.12, 0.42, 24.59 ppm; 4.20 A increased from 3.95 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QG2 VAL 82 OK 100 100 100 100 3.8-4.2 8876=99, 8877/2.1=91...(15) H THR 107 - QG2 VAL 82 far 0 63 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8832 from cnoeabs.peaks (9.53, 3.67, 64.81 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: HE1 TRP 88 + HA ILE 83 OK 99 99 100 100 2.6-3.0 8914=98, 8923/2515=53...(18) Violated in 0 structures by 0.00 A. Peak 8833 from cnoeabs.peaks (7.54, 3.67, 64.81 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.88: H LYS 86 + HA ILE 83 OK 84 85 100 99 3.5-3.7 10048=71, 3.0/10011=68...(9) H TRP 88 + HA ILE 83 OK 22 100 25 88 4.6-5.5 8885/8824=49...(8) H ILE 91 - HA ILE 83 far 0 99 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 8834 from cnoeabs.peaks (6.83, 3.67, 64.81 ppm; 5.26 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.98: HZ2 TRP 88 + HA ILE 83 OK 98 98 100 100 4.6-5.1 2.8/8914=96...(22) Violated in 0 structures by 0.00 A. Peak 8835 from cnoeabs.peaks (6.94, 0.85, 16.44 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.98: HD21 ASN 139 + QG2 ILE 83 OK 98 98 100 100 2.2-3.4 9733=89, 3.5/10026=71...(17) QD TYR 112 - QG2 ILE 83 far 0 97 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 8836 from cnoeabs.peaks (9.55, 0.85, 16.44 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 88 + QG2 ILE 83 OK 93 93 100 100 2.8-3.6 8923=89, 8914/2515=58...(27) Violated in 0 structures by 0.00 A. Peak 8838 from cnoeabs.peaks (7.89, 4.43, 55.60 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.99: HD22 ASN 139 + HA ASN 84 OK 99 100 100 99 2.5-4.5 9747=77, 1.7/9746=70...(11) H ILE 83 + HA ASN 84 OK 24 99 25 99 5.2-5.4 3.9/8855=65...(11) Violated in 0 structures by 0.00 A. Peak 8839 from cnoeabs.peaks (7.56, 4.43, 55.60 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: H LYS 86 + HA ASN 84 OK 99 100 100 99 3.8-4.2 6967/3.6=69, 8866/2.9=54...(9) H TRP 88 - HA ASN 84 far 0 81 0 - 8.0-8.6 Violated in 2 structures by 0.01 A. Peak 8850 from cnoeabs.peaks (1.71, 2.71, 37.92 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HD2 LYS 86 + HB2 ASN 84 OK 98 98 100 100 4.9-6.3 8853/3.0=100, ~8854=55...(5) HB2 LYS 85 + HB2 ASN 84 OK 97 97 100 100 5.1-6.0 6959/2560=96...(10) HB3 GLU 81 + HB2 ASN 84 OK 89 89 100 100 4.9-6.8 3.0/2439=100, ~2561=87...(11) HB2 GLU 81 + HB2 ASN 84 OK 60 60 100 100 5.3-7.2 3.0/2439=100, ~2561=87...(10) HB3 ARG 109 - HB2 ASN 84 far 0 96 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 8851 from cnoeabs.peaks (1.53, 2.71, 37.92 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + HB2 ASN 84 OK 98 98 100 100 3.5-4.5 9645/1.8=86, 10538=86...(9) HG3 LYS 85 + HB2 ASN 84 OK 95 96 100 99 3.7-5.2 6962/2560=69, 8864=67...(13) HB3 LEU 79 - HB2 ASN 84 far 0 87 0 - 8.9-11.1 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 8852 from cnoeabs.peaks (0.82, 2.71, 37.92 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 80 + HB2 ASN 84 OK 81 81 100 100 3.7-5.0 8847/3.5=100...(11) QD2 LEU 126 - HB2 ASN 84 far 0 65 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8853 from cnoeabs.peaks (1.71, 4.43, 55.60 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.80: HD2 LYS 86 + HA ASN 84 OK 80 98 100 81 3.4-4.6 2725/8839=50...(7) HB2 LYS 85 - HA ASN 84 far 0 97 0 - 6.1-6.5 HB3 GLU 81 - HA ASN 84 far 0 89 0 - 7.5-7.7 HB2 GLU 81 - HA ASN 84 far 0 60 0 - 8.0-8.2 HB3 ARG 109 - HA ASN 84 far 0 96 0 - 8.8-10.2 HG3 ARG 141 - HA ASN 84 far 0 65 0 - 9.9-11.6 Violated in 1 structures by 0.01 A. Peak 8854 from cnoeabs.peaks (1.37, 4.43, 55.60 ppm; 6.49 A increased from 5.46 A): 1 out of 4 assignments used, quality = 0.87: HG2 LYS 86 + HA ASN 84 OK 87 87 100 100 5.5-6.3 3.0/8853=99, 4.9/8839=85 HB VAL 82 - HA ASN 84 far 0 100 0 - 7.4-7.8 HB2 ARG 109 - HA ASN 84 far 0 99 0 - 8.8-10.6 HG LEU 132 - HA ASN 84 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8855 from cnoeabs.peaks (0.84, 4.43, 55.60 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 83 + HA ASN 84 OK 97 97 100 100 3.6-3.9 10016=93, 6925/2.9=59...(21) Violated in 0 structures by 0.00 A. Peak 8860 from cnoeabs.peaks (0.72, 4.22, 55.53 ppm; 3.80 A): 2 out of 2 assignments used, quality = 0.73: QD1 LEU 87 + HA LYS 85 OK 64 99 65 100 4.0-5.3 2.1/8904=64, 8907/3.0=44...(34) QD2 LEU 87 + HA LYS 85 OK 25 99 25 100 3.9-5.5 8904=83, 8906/3.0=42...(35) Violated in 20 structures by 0.22 A. Peak 8861 from cnoeabs.peaks (2.19, 4.22, 55.53 ppm; 5.82 A increased from 5.18 A): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 86 + HA LYS 85 OK 99 99 100 100 4.3-5.8 6981/3.6=91, 8863/3.0=62...(9) Violated in 0 structures by 0.00 A. Peak 8862 from cnoeabs.peaks (2.74, 4.22, 55.53 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.67: HB2 ASN 84 + HA LYS 85 OK 67 71 100 95 4.1-4.7 8864/2574=63...(9) HE3 LYS 76 - HA LYS 85 far 0 81 0 - 8.1-10.8 HE2 LYS 76 - HA LYS 85 far 0 89 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 8864 from cnoeabs.peaks (2.73, 1.52, 25.93 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.79: HB2 ASN 84 + HG3 LYS 85 OK 79 81 100 98 3.7-5.2 4.7/6962=64...(13) HE3 LYS 76 - HG3 LYS 85 far 0 71 0 - 5.8-8.3 HE2 LYS 76 - HG3 LYS 85 far 0 81 0 - 6.5-8.4 Violated in 2 structures by 0.03 A. Peak 8867 from cnoeabs.peaks (8.56, 3.93, 57.01 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: H LYS 85 + HA LYS 86 OK 100 100 100 100 4.5-4.7 6967/6979=96...(12) Violated in 0 structures by 0.00 A. Peak 8873 from cnoeabs.peaks (0.72, 3.93, 57.01 ppm; 4.97 A increased from 4.42 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 87 + HA LYS 86 OK 92 93 100 99 3.5-5.1 2801/6991=79...(13) QD1 LEU 87 + HA LYS 86 OK 68 92 75 99 4.4-6.1 4.4/6991=74...(13) QD1 LEU 108 - HA LYS 86 far 0 76 0 - 6.3-6.9 QD2 LEU 108 - HA LYS 86 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8875 from cnoeabs.peaks (0.91, 2.18, 28.31 ppm; 4.17 A): 3 out of 8 assignments used, quality = 0.98: QG1 VAL 63 + HB2 GLN 25 OK 77 77 100 100 1.9-2.8 9873=99, 2.1/9830=72...(22) QD2 LEU 29 + HB2 GLN 25 OK 72 78 95 97 2.9-4.8 8066/2.9=46, 8073/4.4=46...(13) QG2 VAL 63 + HB2 GLN 25 OK 66 66 100 100 2.2-4.5 9830=87, 2.1/9873=84...(26) QG2 VAL 80 - HG2 PRO 129 far 0 51 0 - 6.9-7.4 HB2 LEU 64 - HB2 GLN 25 far 0 76 0 - 8.2-10.4 QG1 VAL 53 - HB2 GLN 25 far 0 76 0 - 8.3-10.7 QG2 ILE 136 - HB3 LYS 86 far 0 60 0 - 8.6-10.0 QG2 ILE 91 - HB3 LYS 86 far 0 92 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 8878 from cnoeabs.peaks (0.42, 1.23, 42.32 ppm; 5.01 A increased from 4.45 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HB3 LEU 87 OK 100 100 100 100 3.2-5.0 2.1/8808=95, 8882/3.2=91...(33) Violated in 0 structures by 0.00 A. Peak 8879 from cnoeabs.peaks (-1.12, 1.23, 42.32 ppm; 4.82 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HB3 LEU 87 OK 100 100 100 100 3.5-4.7 8808=96, 8881/1.8=85...(32) Violated in 0 structures by 0.00 A. Peak 8880 from cnoeabs.peaks (0.42, 1.61, 42.32 ppm; 5.12 A increased from 4.31 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 2.0-5.1 8882/3.2=93, 2.1/8881=87...(41) HG2 LYS 114 - HB3 LEU 64 far 0 67 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 8881 from cnoeabs.peaks (-1.11, 1.61, 42.32 ppm; 4.69 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HB2 LEU 87 OK 97 97 100 100 2.2-4.7 8808/1.8=93...(36) Violated in 0 structures by 0.00 A. Peak 8882 from cnoeabs.peaks (0.42, 0.71, 25.72 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + QD1 LEU 87 OK 100 100 100 100 2.5-3.0 8798=60, 11566/2.1=49...(47) QD2 LEU 132 - QD1 LEU 87 far 0 81 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8883 from cnoeabs.peaks (-1.12, 0.71, 25.72 ppm; 4.18 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 LEU 87 OK 100 100 100 100 3.3-4.1 2.1/8882=91, 8808/3.2=71...(36) Violated in 0 structures by 0.00 A. Peak 8886 from cnoeabs.peaks (2.94, 1.61, 42.32 ppm; 3.56 A): 0 out of 5 assignments used, quality = 0.00: HE2 LYS 85 - HB2 LEU 87 far 15 99 15 - 3.5-7.7 HE3 LYS 85 - HB2 LEU 87 far 0 100 0 - 4.3-7.7 HB2 TYR 115 - HB3 LEU 64 far 0 97 0 - 7.8-9.9 HB3 PHE 67 - HB3 LEU 64 far 0 96 0 - 9.8-10.4 HE3 LYS 61 - HB3 LEU 64 far 0 98 0 - 10.0-13.7 Violated in 18 structures by 2.12 A. Peak 8889 from cnoeabs.peaks (2.97, 1.23, 42.32 ppm; 5.30 A increased from 4.99 A): 1 out of 4 assignments used, quality = 0.96: HA VAL 82 + HB3 LEU 87 OK 96 96 100 100 3.9-5.3 8886/1.8=95, 2.4/8808=95...(38) HE2 LYS 85 - HB3 LEU 87 far 12 81 15 - 4.7-8.7 HE3 LYS 85 - HB3 LEU 87 far 10 68 15 - 5.2-8.4 HE2 LYS 93 - HB3 LEU 87 far 0 83 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 8890 from cnoeabs.peaks (1.55, 0.71, 25.72 ppm; 3.15 A): 5 out of 9 assignments used, quality = 1.00: HD2 LYS 85 + QD1 LEU 87 OK 84 87 100 97 2.1-3.6 10051=26, 3.0/10048=26...(31) HG3 LYS 76 + QD1 LEU 87 OK 78 78 100 100 2.3-3.3 3.0/8665=46...(33) HD2 LYS 76 + QD1 LEU 87 OK 65 87 75 99 3.4-4.2 1.8/8665=64, 8662=45...(27) HG3 LYS 85 + QD1 LEU 87 OK 59 60 100 98 1.9-2.6 1.8/10048=33...(41) HD3 LYS 85 + QD1 LEU 87 OK 59 68 90 96 2.2-3.8 1.8/10051=26...(30) QB ALA 135 - QD1 LEU 87 far 0 68 0 - 6.6-7.7 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 8.3-9.3 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 8.4-10.1 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8891 from cnoeabs.peaks (1.86, 0.71, 25.72 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + QD1 LEU 87 OK 99 99 100 100 2.5-3.2 1.8/10772=59...(33) HB3 LYS 85 + QD1 LEU 87 OK 89 100 90 99 2.5-3.9 10039=35, 1.8/10065=32...(33) HB3 LEU 126 - QD1 LEU 87 far 0 76 0 - 8.9-9.7 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 9.0-9.7 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 9.1-10.0 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8892 from cnoeabs.peaks (2.13, 0.71, 25.72 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + QD1 LEU 87 OK 100 100 100 100 3.7-4.4 8781=100, 3.0/10061=86...(18) HB2 GLU 75 - QD1 LEU 87 far 0 92 0 - 7.1-8.0 HB VAL 73 - QD1 LEU 87 far 0 89 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 8893 from cnoeabs.peaks (2.29, 0.71, 25.72 ppm; 4.95 A increased from 4.66 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 81 + QD1 LEU 87 OK 100 100 100 100 4.6-5.0 8789=93, 1.8/8781=90...(15) HG2 GLU 90 + QD1 LEU 87 OK 90 90 100 100 4.4-5.2 ~10973=57, 8642=56...(30) HG3 GLU 75 - QD1 LEU 87 far 0 100 0 - 5.8-6.8 HG2 GLU 120 - QD1 LEU 87 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8894 from cnoeabs.peaks (2.75, 0.71, 25.72 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 76 + QD1 LEU 87 OK 100 100 100 100 2.7-4.5 3.0/8665=79, 3.0/8662=70...(31) HE3 LYS 76 + QD1 LEU 87 OK 95 100 95 100 1.8-5.0 3.0/8665=79, 3.0/8662=70...(32) HB3 ASN 84 - QD1 LEU 87 far 0 73 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 8895 from cnoeabs.peaks (2.96, 0.71, 25.72 ppm; 3.46 A): 2 out of 4 assignments used, quality = 0.91: HA VAL 82 + QD1 LEU 87 OK 87 87 100 100 2.0-3.1 3.2/8882=53, 8815=47...(40) HE2 LYS 85 + QD1 LEU 87 OK 31 92 35 96 1.9-4.7 3.5/10048=28...(31) HE3 LYS 85 - QD1 LEU 87 poor 17 83 20 - 1.9-4.5 HA VAL 71 - QD1 LEU 87 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8897 from cnoeabs.peaks (1.85, 0.71, 22.21 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.79: HB3 LYS 76 + QD2 LEU 87 OK 72 97 75 99 2.9-5.4 ~10772=32, ~11145=31...(33) HB3 LYS 85 + QD2 LEU 87 OK 23 93 25 99 3.0-5.0 2.9/8904=36, 8891/2.1=27...(34) HG LEU 69 - QD2 LEU 87 far 0 96 0 - 7.2-10.8 HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 8.3-8.9 HB3 LEU 126 - QD2 LEU 87 far 0 99 0 - 9.2-11.5 Violated in 1 structures by 0.00 A. Peak 8898 from cnoeabs.peaks (2.02, 0.71, 22.21 ppm; 4.39 A increased from 3.70 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLU 90 + QD2 LEU 87 OK 100 100 100 100 3.6-4.3 3.9/11404=52, 10076=51...(25) HB3 GLU 90 - QD2 LEU 87 far 12 83 15 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 8899 from cnoeabs.peaks (2.28, 0.71, 22.21 ppm; 3.85 A increased from 3.24 A): 2 out of 6 assignments used, quality = 0.92: HG3 GLU 90 + QD2 LEU 87 OK 80 81 100 99 2.5-3.9 3.0/8898=49...(29) HG2 GLU 90 + QD2 LEU 87 OK 59 100 60 99 3.7-4.5 3.0/8898=49, 1.8/9807=39...(26) HG3 GLU 81 - QD2 LEU 87 far 0 98 0 - 5.8-6.6 HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 6.1-8.0 HG2 GLU 120 - QD2 LEU 87 far 0 81 0 - 9.0-14.3 HG2 MET 113 - QD2 LEU 87 far 0 65 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 8900 from cnoeabs.peaks (2.77, 0.71, 22.21 ppm; 4.71 A increased from 3.96 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + QD2 LEU 87 OK 99 99 100 100 2.9-5.2 ~8665=56, ~8662=52...(32) HE2 LYS 76 + QD2 LEU 87 OK 97 97 100 100 3.5-5.1 ~8665=56, ~8662=52...(32) HB3 ASN 84 - QD2 LEU 87 far 0 95 0 - 6.6-7.5 HG3 MET 113 - QD2 LEU 87 far 0 85 0 - 8.8-14.3 Violated in 0 structures by 0.00 A. Peak 8901 from cnoeabs.peaks (2.97, 0.71, 22.21 ppm; 4.30 A increased from 3.82 A): 2 out of 6 assignments used, quality = 0.97: HA VAL 82 + QD2 LEU 87 OK 96 96 100 100 1.6-4.3 2.4/10055=66...(40) HE3 LYS 85 + QD2 LEU 87 OK 20 68 30 100 3.7-6.3 5.8/8904=33...(34) HE2 LYS 85 - QD2 LEU 87 far 12 81 15 - 4.1-6.5 HA VAL 71 - QD2 LEU 87 far 0 100 0 - 9.5-12.0 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 9.5-12.6 HE2 LYS 93 - QD2 LEU 87 far 0 83 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 8903 from cnoeabs.peaks (4.15, 0.71, 25.72 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 76 + QD1 LEU 87 OK 100 100 100 100 2.9-3.9 8652=98, 2.9/10772=75...(30) HA TRP 88 - QD1 LEU 87 far 0 90 0 - 5.3-6.1 HG1 THR 74 - QD1 LEU 87 far 0 90 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 8904 from cnoeabs.peaks (4.23, 0.71, 22.21 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.25: HA LYS 85 + QD2 LEU 87 OK 25 99 25 100 3.9-5.5 8860/2.1=55, 3.0/8906=48...(36) HB THR 92 - QD2 LEU 87 far 0 95 0 - 8.6-10.4 HA LYS 93 - QD2 LEU 87 far 0 95 0 - 9.6-10.6 Violated in 16 structures by 0.76 A. Peak 8906 from cnoeabs.peaks (8.57, 0.71, 22.21 ppm; 4.68 A increased from 3.94 A): 1 out of 2 assignments used, quality = 1.00: H LYS 85 + QD2 LEU 87 OK 100 100 100 100 3.9-4.6 3.0/8904=77...(24) H LEU 72 - QD2 LEU 87 far 0 100 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 8907 from cnoeabs.peaks (8.54, 0.71, 25.72 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.87: H LYS 85 + QD1 LEU 87 OK 87 87 100 100 3.1-4.5 3.0/8860=57, ~8904=46...(23) H LEU 72 - QD1 LEU 87 far 0 71 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 8911 from cnoeabs.peaks (9.55, 7.49, 128.32 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 88 + HD1 TRP 88 OK 93 93 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8926 from cnoeabs.peaks (1.12, 7.49, 128.32 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HD1 TRP 88 OK 100 100 100 100 1.8-2.3 9210=96, 8922/2.6=56...(13) Violated in 0 structures by 0.00 A. Peak 8927 from cnoeabs.peaks (1.12, 3.07, 29.09 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB3 TRP 88 OK 100 100 100 100 1.8-2.9 9211/1.8=93, 9210/3.9=64...(12) Violated in 0 structures by 0.00 A. Peak 8928 from cnoeabs.peaks (1.12, 3.30, 29.09 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB2 TRP 88 OK 100 100 100 100 1.8-2.8 9211=100, 8927/1.8=82...(11) Violated in 0 structures by 0.00 A. Peak 8929 from cnoeabs.peaks (0.91, 4.17, 60.43 ppm; 4.49 A increased from 3.99 A): 1 out of 7 assignments used, quality = 0.92: QG2 ILE 91 + HA TRP 88 OK 92 92 100 100 4.0-4.4 8976=87, 2.1/2953=87...(22) HB2 LEU 108 - HA TRP 88 far 13 89 15 - 4.7-6.3 QD1 ILE 101 - HA TRP 88 far 0 68 0 - 8.0-8.7 QG2 VAL 80 - HA GLU 120 far 0 72 0 - 8.1-9.0 QG2 ILE 101 - HA TRP 88 far 0 60 0 - 9.2-9.8 QG2 ILE 91 - HA GLU 120 far 0 77 0 - 9.3-10.5 QG2 ILE 136 - HA TRP 88 far 0 60 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 8930 from cnoeabs.peaks (0.32, 4.17, 60.43 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.99: QD1 ILE 91 + HA TRP 88 OK 99 99 100 100 3.2-3.6 8991=91, 2.1/8989=80...(26) HG2 LYS 123 - HA GLU 120 far 3 61 5 - 4.9-5.9 QD2 LEU 42 - HA PHE 38 far 0 85 0 - 5.6-6.1 HG2 LYS 123 - HA PHE 38 far 0 62 0 - 6.6-8.2 QD2 LEU 42 - HA GLU 120 far 0 85 0 - 7.8-8.4 QD1 ILE 91 - HA GLU 120 far 0 87 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 8931 from cnoeabs.peaks (-1.13, 4.17, 60.43 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA TRP 88 OK 99 99 100 100 1.9-2.2 8826=92, 9973/3.0=71...(28) Violated in 0 structures by 0.00 A. Peak 8932 from cnoeabs.peaks (0.76, 4.17, 60.43 ppm; 4.27 A): 3 out of 13 assignments used, quality = 1.00: QG2 VAL 73 + HA TRP 88 OK 100 100 100 100 4.2-4.6 8593/8991=64...(18) QD1 LEU 108 + HA TRP 88 OK 96 97 100 100 2.7-3.4 10168=77, 9012/7063=46...(24) QG2 THR 74 + HA GLU 120 OK 40 54 100 73 3.4-4.2 8618=38, 9438/2.9=21...(10) QD2 LEU 108 - HA TRP 88 far 7 65 10 - 4.9-5.6 QD1 LEU 79 - HA TRP 88 far 0 73 0 - 5.9-6.4 QD2 LEU 95 - HA TRP 88 far 0 83 0 - 6.5-7.2 QD1 LEU 72 - HA TRP 88 far 0 100 0 - 6.6-7.2 QG2 VAL 73 - HA GLU 120 far 0 89 0 - 7.4-8.6 QD2 LEU 72 - HA TRP 88 far 0 100 0 - 7.5-7.7 QD1 LEU 79 - HA GLU 120 far 0 59 0 - 7.8-8.9 QG2 THR 74 - HA PHE 38 far 0 55 0 - 9.3-9.8 QG2 THR 74 - HA TRP 88 far 0 68 0 - 9.4-9.6 QD1 ILE 136 - HA TRP 88 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8937 from cnoeabs.peaks (3.61, 6.83, 113.40 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 109 + HZ2 TRP 88 OK 100 100 100 100 1.4-1.9 9267=100, 9268/2.5=95...(24) Violated in 0 structures by 0.00 A. Peak 8938 from cnoeabs.peaks (9.55, 6.83, 113.40 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 88 + HZ2 TRP 88 OK 96 96 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8939 from cnoeabs.peaks (1.89, 6.83, 113.40 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.82: HG13 ILE 83 + HZ2 TRP 88 OK 82 82 100 100 2.7-3.6 2.1/10039=100...(29) HB3 LEU 69 - HZ2 TRP 88 far 5 96 5 - 7.3-8.0 HB ILE 136 - HZ2 TRP 88 far 0 86 0 - 8.3-9.0 HB3 GLN 111 - HZ2 TRP 88 far 0 100 0 - 8.5-9.4 HB2 LYS 86 - HZ2 TRP 88 far 0 78 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 8940 from cnoeabs.peaks (1.84, 6.83, 113.40 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.91: HG LEU 69 + HZ2 TRP 88 OK 91 91 100 100 5.7-6.3 2.1/9927=93, ~9888=84...(8) HB3 LYS 76 - HZ2 TRP 88 far 0 94 0 - 8.1-8.9 HB VAL 80 - HZ2 TRP 88 far 0 65 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 8941 from cnoeabs.peaks (1.55, 6.83, 113.40 ppm; 5.19 A): 3 out of 4 assignments used, quality = 1.00: HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 1.8-2.9 8920/2.8=80, 3.9/9267=71...(25) HG3 ARG 109 + HZ2 TRP 88 OK 70 70 100 100 2.3-4.3 3.9/9267=71...(22) HB3 LEU 79 + HZ2 TRP 88 OK 45 100 45 100 5.6-6.1 3.1/8720=95, 3.1/8718=74...(14) HG3 LYS 76 - HZ2 TRP 88 far 0 65 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 8942 from cnoeabs.peaks (1.31, 6.83, 113.40 ppm; 5.81 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 3.8-4.4 2.1/8720=100...(20) HG12 ILE 83 + HZ2 TRP 88 OK 99 99 100 100 2.6-3.2 2.1/10039=100...(23) HG LEU 87 - HZ2 TRP 88 far 0 96 0 - 9.1-9.3 HG2 LYS 85 - HZ2 TRP 88 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8943 from cnoeabs.peaks (0.77, 6.83, 113.40 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 79 + HZ2 TRP 88 OK 99 99 100 100 1.8-2.1 8720=99, 8721/2.5=78...(25) QG2 VAL 73 + HZ2 TRP 88 OK 81 84 100 96 3.8-4.4 8554=54, 8556/2.5=53...(14) QD1 LEU 108 - HZ2 TRP 88 far 0 62 0 - 4.9-5.5 QD1 ILE 136 - HZ2 TRP 88 far 0 86 0 - 5.4-5.9 QG1 VAL 80 - HZ2 TRP 88 far 0 78 0 - 7.1-7.6 QG2 THR 74 - HZ2 TRP 88 far 0 98 0 - 8.3-8.7 QD2 LEU 95 - HZ2 TRP 88 far 0 100 0 - 8.7-9.2 QD1 LEU 72 - HZ2 TRP 88 far 0 88 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8944 from cnoeabs.peaks (0.78, 6.43, 122.14 ppm; 4.39 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HH2 TRP 88 OK 99 99 100 100 1.9-2.5 8721=98, 8720/2.5=91...(21) QG2 VAL 73 + HH2 TRP 88 OK 82 83 100 100 2.0-2.6 8556=75, 8555/2.4=61...(15) QD1 LEU 108 + HH2 TRP 88 OK 42 60 75 93 4.5-5.2 9960/2.4=39, 9959/4.3=32...(13) QG2 THR 74 - HH2 TRP 88 far 0 99 0 - 6.9-7.2 QD2 LEU 95 - HH2 TRP 88 far 0 100 0 - 7.0-7.5 QD1 ILE 136 - HH2 TRP 88 far 0 85 0 - 7.1-7.6 QG1 VAL 80 - HH2 TRP 88 far 0 80 0 - 8.3-9.0 QD2 LEU 72 - HH2 TRP 88 far 0 93 0 - 8.4-9.1 QD1 LEU 72 - HH2 TRP 88 far 0 87 0 - 8.7-9.3 QD2 LEU 126 - HH2 TRP 88 far 0 92 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8945 from cnoeabs.peaks (0.75, 6.53, 121.14 ppm; 4.94 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + HZ3 TRP 88 OK 100 100 100 100 3.1-3.7 9916=97, 9914/2.5=92...(24) QG2 VAL 73 + HZ3 TRP 88 OK 99 99 100 100 1.9-2.2 8555=99, 8556/2.4=89...(15) QD2 LEU 108 + HZ3 TRP 88 OK 87 87 100 100 3.4-5.0 2.1/9916=86...(23) QD2 LEU 95 + HZ3 TRP 88 OK 29 60 85 57 5.1-5.6 8970/8999=29...(6) QD2 LEU 72 - HZ3 TRP 88 far 0 95 0 - 6.7-7.3 QD1 LEU 72 - HZ3 TRP 88 far 0 98 0 - 7.1-7.7 QD1 ILE 136 - HZ3 TRP 88 far 0 99 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8946 from cnoeabs.peaks (0.94, 6.53, 121.14 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 108 + HZ3 TRP 88 OK 95 95 100 100 2.5-3.8 3511/9916=78, 10547=73...(19) QG2 ILE 91 + HZ3 TRP 88 OK 92 92 100 100 1.9-2.7 8999=87, 8998/2.5=85...(19) HB2 LEU 64 - HZ3 TRP 88 far 0 76 0 - 8.1-8.8 QD1 LEU 29 - HZ3 TRP 88 far 0 83 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 8947 from cnoeabs.peaks (1.16, 4.29, 59.11 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.96: QG2 THR 92 + HA ARG 89 OK 96 98 100 98 3.0-3.3 7076/7064=53...(13) QD1 LEU 69 - HA ARG 89 far 0 100 0 - 6.7-7.1 HB3 LEU 108 - HA ARG 89 far 0 76 0 - 7.0-7.7 HB2 LEU 72 - HA ARG 89 far 0 100 0 - 8.0-8.5 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8948 from cnoeabs.peaks (0.87, 4.29, 59.11 ppm; 6.17 A increased from 5.48 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 97 + HA ARG 89 OK 99 99 100 100 5.6-6.4 9130/8947=84...(7) QD1 ILE 101 + HA ARG 89 OK 74 95 100 78 5.5-6.5 9027/8947=42...(6) QG2 ILE 101 - HA ARG 89 far 0 97 0 - 7.2-8.1 QD2 LEU 97 - HA ARG 89 far 0 68 0 - 7.5-7.9 QD1 LEU 64 - HA ARG 89 far 0 95 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 8949 from cnoeabs.peaks (1.26, 4.29, 59.11 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.90: QB ALA 104 + HA ARG 89 OK 77 87 100 89 3.7-4.5 9197/8947=67...(6) QG2 THR 99 + HA ARG 89 OK 57 100 70 81 4.8-5.3 9152/3.0=32, 2.1/2858=30...(8) HB3 LEU 97 - HA ARG 89 far 0 99 0 - 5.6-5.9 HB3 LEU 87 - HA ARG 89 far 0 57 0 - 6.7-7.1 QG2 THR 102 - HA ARG 89 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 8952 from cnoeabs.peaks (5.01, 4.29, 59.11 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.97: HG1 THR 92 + HA ARG 89 OK 97 100 100 97 2.0-3.4 3.0/8947=73...(5) Violated in 0 structures by 0.00 A. Peak 8957 from cnoeabs.peaks (0.78, 4.08, 58.53 ppm; 4.75 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.59: QD1 LEU 72 + HA GLU 90 OK 59 85 100 69 4.4-5.1 8959/3.6=27, 8962/5.0=26...(7) QD2 LEU 72 - HA GLU 90 far 0 92 0 - 5.6-6.5 QD2 LEU 95 - HA GLU 90 far 0 100 0 - 6.8-7.0 QG2 VAL 73 - HA GLU 90 far 0 81 0 - 7.7-8.0 Violated in 1 structures by 0.02 A. Peak 8962 from cnoeabs.peaks (0.77, 3.70, 62.58 ppm; 3.61 A increased from 3.20 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 72 + HA ILE 91 OK 98 100 100 98 3.1-3.6 8542/2987=35, 2198=28...(27) QD1 LEU 72 + HA ILE 91 OK 97 98 100 99 3.2-3.4 8541/2987=54...(24) QD2 LEU 95 + HA ILE 91 OK 86 97 100 90 3.5-3.8 9075=34, 8970/2963=22...(19) QG2 VAL 73 - HA ILE 91 far 0 97 0 - 4.4-4.6 QD1 LEU 108 - HA ILE 91 far 0 83 0 - 4.8-5.2 QG2 THR 74 - HA ILE 91 far 0 89 0 - 8.0-8.4 QD1 LEU 79 - HA ILE 91 far 0 92 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 8963 from cnoeabs.peaks (1.78, 3.70, 62.58 ppm; 4.52 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 72 + HA ILE 91 OK 100 100 100 100 1.9-2.2 2.1/8962=54...(24) HB3 LEU 72 + HA ILE 91 OK 71 71 100 100 2.3-2.7 3.0/11545=50...(28) HG LEU 95 + HA ILE 91 OK 58 71 100 82 4.7-5.0 2.1/9075=41...(11) Violated in 0 structures by 0.00 A. Peak 8964 from cnoeabs.peaks (4.00, 3.70, 62.58 ppm; 4.62 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 69 + HA ILE 91 OK 97 99 100 98 4.3-4.7 11533/2963=84...(11) HA GLU 75 - HA ILE 91 far 0 65 0 - 9.1-9.3 Violated in 3 structures by 0.00 A. Peak 8967 from cnoeabs.peaks (0.75, 2.39, 35.83 ppm; 4.03 A): 4 out of 6 assignments used, quality = 1.00: QG2 VAL 73 + HB ILE 91 OK 100 100 100 100 3.6-3.9 8970/2.1=91, 8593/3.2=73...(31) QD1 LEU 108 + HB ILE 91 OK 99 100 100 99 2.2-2.7 9944=65, 10173/3.0=60...(14) QD2 LEU 108 + HB ILE 91 OK 78 81 100 96 2.8-4.3 2.1/9944=50, ~10173=35...(14) QD2 LEU 95 + HB ILE 91 OK 57 68 100 84 3.7-4.0 8970/2.1=32, 2.1/9071=23...(15) QD2 LEU 72 - HB ILE 91 far 0 97 0 - 5.3-5.6 QD1 LEU 72 - HB ILE 91 far 0 99 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 8968 from cnoeabs.peaks (1.14, 2.39, 35.83 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HB ILE 91 OK 95 96 100 99 3.3-3.5 7076/7069=76...(13) HB2 LEU 72 + HB ILE 91 OK 73 73 100 100 4.2-4.4 8971/2.1=48, ~8535=44...(47) QD1 LEU 69 + HB ILE 91 OK 71 73 100 96 2.6-2.8 8971/2.1=49, 9930=43...(17) HG2 LYS 76 - HB ILE 91 far 0 78 0 - 6.2-7.1 QB ALA 105 - HB ILE 91 far 0 73 0 - 6.2-6.5 HG LEU 64 - HB ILE 91 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8969 from cnoeabs.peaks (1.15, 3.70, 62.58 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.98: HB2 LEU 72 + HA ILE 91 OK 87 87 100 100 2.0-2.2 8537/2951=45...(27) QD1 LEU 69 + HA ILE 91 OK 85 87 100 98 4.0-4.2 9928=49, 9895/2987=46...(16) HG2 LYS 76 - HA ILE 91 far 14 90 15 - 4.7-5.7 QG2 THR 92 - HA ILE 91 far 0 99 0 - 5.1-5.2 QB ALA 105 - HA ILE 91 far 0 57 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (0.76, 0.93, 18.02 ppm; 2.51 A): 2 out of 9 assignments used, quality = 0.99: QG2 VAL 73 + QG2 ILE 91 OK 98 100 100 98 1.8-2.0 8593/2989=35, 3503=20...(30) QD2 LEU 95 + QG2 ILE 91 OK 47 78 100 61 2.2-2.4 8468/11533=11...(20) QD2 LEU 108 - QG2 ILE 91 far 0 71 0 - 3.1-4.7 QD1 LEU 108 - QG2 ILE 91 far 0 98 0 - 3.2-3.7 QD2 LEU 72 - QG2 ILE 91 far 0 99 0 - 3.3-3.5 QD1 LEU 72 - QG2 ILE 91 far 0 100 0 - 3.8-4.1 QD1 LEU 79 - QG2 ILE 91 far 0 68 0 - 5.0-5.4 QG2 THR 74 - QG2 ILE 91 far 0 63 0 - 5.5-5.8 QD1 ILE 136 - QG2 ILE 91 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8971 from cnoeabs.peaks (1.16, 0.93, 18.02 ppm; 2.69 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 72 + QG2 ILE 91 OK 98 100 100 98 2.0-2.3 1.8/8535=25, 8537/3.3=22...(46) QD1 LEU 69 + QG2 ILE 91 OK 97 100 100 97 1.7-1.8 9894=52, 8595/8970=32...(23) HB3 LEU 108 - QG2 ILE 91 far 0 78 0 - 4.0-5.0 QG2 THR 92 - QG2 ILE 91 far 0 97 0 - 4.1-4.3 HG2 LYS 76 - QG2 ILE 91 far 0 100 0 - 4.3-5.1 HG LEU 64 - QG2 ILE 91 far 0 68 0 - 6.8-7.2 QD1 LEU 26 - QG2 ILE 91 far 0 92 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 8972 from cnoeabs.peaks (1.78, 0.93, 18.02 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 72 + QG2 ILE 91 OK 99 100 100 100 3.3-3.5 3.0/8971=33, 3.7/8539=29...(42) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 1.9-2.0 1.8/8971=45, 3.0/8539=32...(48) HG LEU 95 - QG2 ILE 91 far 11 76 15 - 3.9-4.2 HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.4-9.4 HG2 PRO 57 - QG2 ILE 91 far 0 100 0 - 9.1-9.5 HB ILE 83 - QG2 ILE 91 far 0 60 0 - 9.3-9.8 HB2 ARG 124 - QG2 ILE 91 far 0 83 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8975 from cnoeabs.peaks (4.00, 0.93, 18.02 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 69 + QG2 ILE 91 OK 100 100 100 100 1.8-2.1 11533=99, 8964/2963=52...(14) HA GLU 75 - QG2 ILE 91 far 0 87 0 - 7.6-7.9 HB THR 107 - QG2 ILE 91 far 0 81 0 - 8.0-8.5 HA MET 113 - QG2 ILE 91 far 0 100 0 - 8.6-9.3 HA GLU 81 - QG2 ILE 91 far 0 68 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8976 from cnoeabs.peaks (4.18, 0.93, 18.02 ppm; 4.48 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.99: HA TRP 88 + QG2 ILE 91 OK 99 99 100 100 4.0-4.4 8929=86, 2953/2.1=85...(21) HG1 THR 74 - QG2 ILE 91 far 0 99 0 - 5.8-6.1 HA LYS 76 - QG2 ILE 91 far 0 71 0 - 7.0-7.7 HA PHE 67 - QG2 ILE 91 far 0 89 0 - 7.3-7.6 HA LEU 64 - QG2 ILE 91 far 0 99 0 - 7.4-7.8 HA GLU 120 - QG2 ILE 91 far 0 93 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 8977 from cnoeabs.peaks (0.76, 0.32, 10.52 ppm; 2.74 A increased from 2.58 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + QD1 ILE 91 OK 99 100 100 100 2.4-2.7 8593=77, 8970/2989=37...(29) QD1 LEU 72 + QD1 ILE 91 OK 97 100 100 97 2.9-3.1 8541=44, 2.1/8542=21...(30) QD2 LEU 72 - QD1 ILE 91 far 0 100 0 - 4.0-4.1 QD1 LEU 108 - QD1 ILE 91 far 0 93 0 - 4.3-4.8 QD2 LEU 95 - QD1 ILE 91 far 0 89 0 - 4.7-4.8 QD1 LEU 79 - QD1 ILE 91 far 0 81 0 - 5.4-5.8 QG2 THR 74 - QD1 ILE 91 far 0 76 0 - 5.7-5.8 QD1 ILE 136 - QD1 ILE 91 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 8978 from cnoeabs.peaks (0.09, 0.32, 10.52 ppm; 4.03 A increased from 3.79 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 73 + QD1 ILE 91 OK 93 93 100 100 3.9-4.1 2.1/8593=92, 8586=71...(35) Violated in 1 structures by 0.00 A. Peak 8979 from cnoeabs.peaks (1.15, 0.32, 10.52 ppm; 3.05 A): 2 out of 6 assignments used, quality = 0.98: HG2 LYS 76 + QD1 ILE 91 OK 89 90 100 98 2.1-2.8 1.8/8980=45, 8658=34...(22) HB2 LEU 72 + QD1 ILE 91 OK 86 87 100 99 1.6-1.8 3.1/8541=38, 3.0/8990=33...(31) QD1 LEU 69 - QD1 ILE 91 far 0 87 0 - 4.1-4.3 QG2 THR 92 - QD1 ILE 91 far 0 99 0 - 5.3-5.4 QB ALA 105 - QD1 ILE 91 far 0 57 0 - 6.3-6.7 HG LEU 64 - QD1 ILE 91 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8980 from cnoeabs.peaks (1.53, 0.32, 10.52 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 76 + QD1 ILE 91 OK 99 100 100 100 1.9-2.1 1.8/8979=78, 8661=51...(16) HD2 LYS 76 + QD1 ILE 91 OK 35 100 35 99 3.8-4.2 3.0/8979=57, 1.8/8666=48...(14) HG3 LYS 85 - QD1 ILE 91 far 0 97 0 - 6.1-6.5 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 7.9-8.2 HG2 LYS 93 - QD1 ILE 91 far 0 100 0 - 8.1-8.6 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8981 from cnoeabs.peaks (1.80, 0.32, 10.52 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 72 + QD1 ILE 91 OK 97 97 100 100 2.8-3.0 3.1/8541=48, 1.8/8537=44...(28) HG LEU 72 + QD1 ILE 91 OK 93 93 100 99 3.1-3.4 2.1/8541=61, 2.1/8542=37...(24) HB3 MET 68 - QD1 ILE 91 far 0 71 0 - 7.1-7.5 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 9.0-10.3 HB VAL 80 - QD1 ILE 91 far 0 85 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 8982 from cnoeabs.peaks (2.01, 0.32, 10.52 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 90 + QD1 ILE 91 OK 96 97 100 99 3.6-4.3 2930/2986=58...(11) HB2 GLU 90 + QD1 ILE 91 OK 95 96 100 99 2.4-4.2 2923/2986=56, 10077=53...(13) QE MET 59 - QD1 ILE 91 far 0 68 0 - 7.0-8.0 QE MET 113 - QD1 ILE 91 far 0 76 0 - 9.1-10.2 HB2 GLN 111 - QD1 ILE 91 far 0 87 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8983 from cnoeabs.peaks (2.75, 0.32, 10.52 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 76 + QD1 ILE 91 OK 98 99 100 100 2.5-4.2 3.9/8979=54, 11059=52...(25) HE3 LYS 76 + QD1 ILE 91 OK 95 96 100 100 2.3-4.3 3.9/8979=54, 3.0/8666=50...(21) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.8-8.1 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 8.8-10.7 HG3 MET 113 - QD1 ILE 91 far 0 100 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 8985 from cnoeabs.peaks (3.20, 0.32, 10.52 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 73 + QD1 ILE 91 OK 99 99 100 100 2.1-2.3 8582=91, 3.2/8593=52...(40) HD3 ARG 124 - QD1 ILE 91 far 0 81 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 8986 from cnoeabs.peaks (2.05, 1.05, 27.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: HB2 GLU 90 + HG13 ILE 91 OK 76 76 100 100 4.9-6.2 4.7/7058=96...(10) Violated in 0 structures by 0.00 A. Peak 8989 from cnoeabs.peaks (4.17, 1.05, 27.10 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: HA TRP 88 + HG13 ILE 91 OK 100 100 100 100 2.3-2.8 8929=94, 10067/1.8=76...(19) HA LYS 76 - HG13 ILE 91 far 0 81 0 - 7.5-8.2 HG1 THR 74 - HG13 ILE 91 far 0 100 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (3.84, 0.32, 10.52 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 72 + QD1 ILE 91 OK 99 99 100 100 3.5-3.7 8538=71, 3.6/8996=57...(26) HA MET 68 - QD1 ILE 91 far 0 100 0 - 6.9-7.2 HA LEU 66 - QD1 ILE 91 far 0 89 0 - 8.5-9.0 HA ALA 104 - QD1 ILE 91 far 0 100 0 - 9.5-10.2 HB2 SER 127 - QD1 ILE 91 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 8991 from cnoeabs.peaks (4.16, 0.32, 10.52 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.95: HA TRP 88 + QD1 ILE 91 OK 95 95 100 100 3.2-3.6 8930=69, 4013/2.1=54...(24) HA LYS 76 - QD1 ILE 91 far 0 100 0 - 4.6-5.2 HG1 THR 74 - QD1 ILE 91 far 0 95 0 - 5.7-6.2 HA GLU 120 - QD1 ILE 91 far 0 99 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 8993 from cnoeabs.peaks (7.20, 0.32, 10.52 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + QD1 ILE 91 OK 100 100 100 100 3.7-4.1 8998/2989=74...(16) Violated in 0 structures by 0.00 A. Peak 8994 from cnoeabs.peaks (6.79, 0.32, 10.52 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: H LYS 76 + QD1 ILE 91 OK 100 100 100 100 3.8-4.0 8650=65, 6814/8979=63...(22) QE TYR 112 - QD1 ILE 91 far 0 97 0 - 5.2-5.7 QD PHE 67 - QD1 ILE 91 far 0 63 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 8995 from cnoeabs.peaks (6.54, 0.32, 10.52 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.92: HZ3 TRP 88 + QD1 ILE 91 OK 92 92 100 100 3.9-4.4 8999/2989=76...(21) Violated in 0 structures by 0.00 A. Peak 8996 from cnoeabs.peaks (8.01, 0.32, 10.52 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.98: H VAL 73 + QD1 ILE 91 OK 98 98 100 100 2.6-2.8 8577=97, 3.0/8985=66...(25) Violated in 0 structures by 0.00 A. Peak 8997 from cnoeabs.peaks (7.20, 1.05, 27.10 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + HG13 ILE 91 OK 100 100 100 100 2.1-2.4 8993/2.1=80...(16) Violated in 0 structures by 0.00 A. Peak 8998 from cnoeabs.peaks (7.21, 0.93, 18.02 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.98: HE3 TRP 88 + QG2 ILE 91 OK 98 99 100 100 2.8-3.2 2.5/8999=60...(17) Violated in 0 structures by 0.00 A. Peak 8999 from cnoeabs.peaks (6.53, 0.93, 18.02 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: HZ3 TRP 88 + QG2 ILE 91 OK 100 100 100 100 1.9-2.7 2.5/8998=66...(19) Violated in 0 structures by 0.00 A. Peak 9001 from cnoeabs.peaks (7.80, 3.70, 62.58 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.95: H GLY 94 + HA ILE 91 OK 95 98 100 97 3.6-3.6 7096/7082=49...(13) Violated in 0 structures by 0.00 A. Peak 9002 from cnoeabs.peaks (8.58, 0.32, 10.52 ppm; 4.47 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.95: H LEU 72 + QD1 ILE 91 OK 95 95 100 100 4.1-4.3 8530=81, 3.0/8996=75...(29) H LYS 85 - QD1 ILE 91 far 0 83 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 9003 from cnoeabs.peaks (7.55, 3.65, 66.86 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.96: H LEU 95 + HA THR 92 OK 96 96 100 100 3.4-3.5 7120/9067=65...(19) H ILE 91 - HA THR 92 far 0 83 0 - 5.2-5.3 H TRP 88 - HA THR 92 far 0 95 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (7.53, 1.15, 22.16 ppm; 4.55 A increased from 3.83 A): 2 out of 6 assignments used, quality = 1.00: H ILE 91 + QG2 THR 92 OK 100 100 100 100 4.3-4.5 7067/7076=87...(14) H LEU 95 + QG2 THR 92 OK 87 97 90 100 5.1-5.2 10088/2.1=52...(13) HD21 ASN 54 - QG2 THR 18 far 0 21 0 - 5.6-17.4 H TRP 88 - QG2 THR 92 far 0 98 0 - 5.9-6.1 H LYS 86 - QG2 THR 92 far 0 65 0 - 9.7-9.8 HE22 GLN 25 - QG2 THR 92 far 0 63 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 9008 from cnoeabs.peaks (5.01, 4.24, 67.71 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 92 + HB THR 92 OK 99 99 100 100 2.1-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 9009 from cnoeabs.peaks (5.03, 1.15, 22.16 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.97: HG1 THR 92 + QG2 THR 92 OK 97 97 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 9011 from cnoeabs.peaks (3.10, 1.15, 22.16 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.96: HA ALA 105 + QG2 THR 92 OK 91 95 100 97 3.7-4.1 9198/9197=69...(8) HB3 TRP 88 + QG2 THR 92 OK 57 60 100 94 3.2-4.9 1.8/9032=69...(10) HB3 ASN 96 - QG2 THR 92 far 0 92 0 - 7.2-8.2 HB3 HIS 10 - QG2 THR 18 far 0 40 0 - 7.4-17.5 HB3 PHE 106 - QG2 THR 92 far 0 65 0 - 7.6-8.6 HA LEU 79 - QG2 THR 92 far 0 63 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 9016 from cnoeabs.peaks (1.68, 3.65, 66.86 ppm; 3.78 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 97 + HA THR 92 OK 100 100 100 100 2.1-2.4 2.1/9116=75, 2.1/9017=45...(47) HB3 LEU 95 + HA THR 92 OK 72 73 100 98 3.6-3.9 3.1/9067=60, 3.9/9003=37...(19) HB2 LEU 95 - HA THR 92 far 0 95 0 - 4.6-4.7 HB2 MET 68 - HA THR 92 far 0 89 0 - 5.8-6.1 HD3 LYS 93 - HA THR 92 far 0 63 0 - 6.9-7.7 HD2 LYS 93 - HA THR 92 far 0 100 0 - 7.1-7.9 HG2 ARG 89 - HA THR 92 far 0 95 0 - 7.9-9.3 HB VAL 71 - HA THR 92 far 0 95 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 9017 from cnoeabs.peaks (0.86, 3.65, 66.86 ppm; 3.50 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 97 + HA THR 92 OK 96 96 100 100 3.7-4.0 2.1/9116=67...(45) QD1 LEU 97 + HA THR 92 OK 78 78 100 100 2.3-2.9 9116=68, 9027/3006=42...(40) QD1 LEU 64 - HA THR 92 far 0 100 0 - 4.5-4.8 QD1 ILE 101 - HA THR 92 far 0 65 0 - 4.9-5.3 QG2 ILE 101 - HA THR 92 far 0 73 0 - 7.4-7.9 QG2 ILE 56 - HA THR 92 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 9018 from cnoeabs.peaks (0.74, 3.65, 66.86 ppm; 3.76 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HA THR 92 OK 100 100 100 100 3.4-3.7 10167=99, 10553/2.9=52...(16) QD2 LEU 108 + HA THR 92 OK 93 93 100 99 2.8-3.6 2.1/10230=71...(18) QD2 LEU 72 - HA THR 92 far 0 89 0 - 5.7-6.0 QG2 VAL 73 - HA THR 92 far 0 97 0 - 6.4-6.7 QD1 LEU 72 - HA THR 92 far 0 95 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 9019 from cnoeabs.peaks (0.88, 4.24, 67.71 ppm; 3.87 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 97 + HB THR 92 OK 100 100 100 100 2.6-3.4 9113=99, 9130/2.1=77...(41) QD1 ILE 101 + HB THR 92 OK 93 97 100 96 3.3-3.8 10178/9021=45...(17) QD2 LEU 97 + HB THR 92 OK 60 60 100 100 3.8-4.1 2.1/9113=78, 3.1/9021=50...(37) QD1 LEU 64 - HB THR 92 far 0 90 0 - 5.9-6.3 QG2 ILE 101 - HB THR 92 far 0 99 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 9020 from cnoeabs.peaks (0.74, 4.24, 67.71 ppm; 4.70 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 92 OK 100 100 100 100 4.0-4.1 9259=100, 10167/3.0=80...(15) QD2 LEU 108 + HB THR 92 OK 93 93 100 100 3.9-4.2 2.1/9259=85, ~10230=52...(17) QD2 LEU 72 - HB THR 92 far 0 89 0 - 7.4-7.7 QG2 VAL 73 - HB THR 92 far 0 97 0 - 8.1-8.4 QD1 LEU 72 - HB THR 92 far 0 95 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 9021 from cnoeabs.peaks (1.62, 4.24, 67.71 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.87: HB2 LEU 97 + HB THR 92 OK 87 87 100 100 2.7-3.3 3.2/9113=70, 9109=67...(37) HG LEU 108 - HB THR 92 far 0 90 0 - 5.8-6.6 HD3 LYS 93 - HB THR 92 far 0 65 0 - 6.0-6.5 HB3 LEU 64 - HB THR 92 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 9022 from cnoeabs.peaks (1.72, 4.24, 67.71 ppm; 5.31 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.85: HB3 LEU 95 + HB THR 92 OK 85 85 100 100 4.8-5.2 ~10082=62, 3.9/10088=57...(24) HG3 ARG 89 - HB THR 92 far 5 100 5 - 5.7-8.2 Violated in 0 structures by 0.00 A. Peak 9023 from cnoeabs.peaks (1.88, 4.24, 67.71 ppm; 5.38 A increased from 4.78 A): 2 out of 4 assignments used, quality = 0.96: HB3 LYS 93 + HB THR 92 OK 89 92 100 97 5.2-5.3 7089/4.7=75...(5) HB ILE 101 + HB THR 92 OK 62 71 90 97 5.6-6.0 10132/9113=67...(8) HB3 ARG 89 - HB THR 92 far 0 73 0 - 6.0-6.9 HG LEU 69 - HB THR 92 far 0 90 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 9024 from cnoeabs.peaks (2.38, 1.15, 22.16 ppm; 4.39 A): 3 out of 5 assignments used, quality = 0.99: HB ILE 91 + QG2 THR 92 OK 98 98 100 100 3.3-3.5 7069/7076=78, 8968=64...(13) HG3 MET 59 + QG2 THR 92 OK 50 98 55 93 4.5-6.0 3.4/10083=70...(12) HG2 MET 59 + QG2 THR 92 OK 46 100 50 92 3.7-6.3 3.4/10083=70...(13) HG2 GLN 25 - QG2 THR 18 far 0 38 0 - 7.3-15.1 HG3 GLN 25 - QG2 THR 18 far 0 25 0 - 7.4-15.7 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (1.91, 1.15, 22.16 ppm; 4.25 A increased from 3.78 A): 1 out of 15 assignments used, quality = 0.97: HB ILE 101 + QG2 THR 92 OK 97 99 100 98 4.0-4.3 9199/9197=82...(11) HB2 LYS 24 - QG2 THR 18 far 6 38 15 - 3.3-14.3 HB3 ARG 89 - QG2 THR 92 far 0 99 0 - 4.9-5.2 HB2 ARG 89 - QG2 THR 92 far 0 71 0 - 5.0-5.8 HB2 MET 59 - QG2 THR 92 far 0 97 0 - 5.4-5.8 HB3 LYS 93 - QG2 THR 92 far 0 89 0 - 5.6-5.7 QE MET 68 - QG2 THR 92 far 0 100 0 - 6.8-7.1 HB3 LEU 69 - QG2 THR 92 far 0 100 0 - 7.2-7.5 HB2 GLN 62 - QG2 THR 18 far 0 30 0 - 7.8-16.0 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 8.1-8.5 HG13 ILE 83 - QG2 THR 92 far 0 99 0 - 8.6-9.8 HB2 LYS 86 - QG2 THR 92 far 0 99 0 - 8.7-9.7 HG2 PRO 12 - QG2 THR 18 far 0 30 0 - 8.8-13.4 HG3 PRO 12 - QG2 THR 18 far 0 33 0 - 8.9-12.8 HB2 GLN 62 - QG2 THR 92 far 0 87 0 - 9.1-10.1 Violated in 2 structures by 0.00 A. Peak 9026 from cnoeabs.peaks (1.63, 1.15, 22.16 ppm; 3.33 A increased from 3.13 A): 2 out of 9 assignments used, quality = 0.95: HG LEU 108 + QG2 THR 92 OK 79 81 100 98 3.0-3.5 2.1/9028=49, 2.1/9028=38...(17) HB2 LEU 97 + QG2 THR 92 OK 76 76 100 100 3.1-3.4 1.8/10105=59...(38) HD2 LYS 24 - QG2 THR 18 far 2 40 5 - 3.4-15.9 HB3 LEU 64 - QG2 THR 92 far 0 96 0 - 6.5-7.5 HD3 LYS 93 - QG2 THR 92 far 0 78 0 - 6.6-7.1 HB2 PRO 57 - QG2 THR 92 far 0 81 0 - 7.6-8.3 HB2 LEU 87 - QG2 THR 92 far 0 95 0 - 7.7-9.0 HB3 LEU 26 - QG2 THR 18 far 0 39 0 - 8.9-16.1 HB2 PRO 57 - QG2 THR 18 far 0 27 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 9027 from cnoeabs.peaks (0.87, 1.15, 22.16 ppm; 2.62 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 97 + QG2 THR 92 OK 96 97 100 100 1.7-2.2 9130=59, 9113/2.1=34...(49) QD1 ILE 101 + QG2 THR 92 OK 71 90 100 79 2.7-3.2 3.2/9025=20...(17) QD2 LEU 97 - QG2 THR 92 far 0 76 0 - 3.8-4.1 QD1 LEU 64 - QG2 THR 92 far 0 97 0 - 4.2-4.6 QG2 ILE 101 - QG2 THR 92 far 0 95 0 - 4.4-4.9 QG2 ILE 56 - QG2 THR 18 far 0 40 0 - 5.7-11.6 QG2 ILE 56 - QG2 THR 92 far 0 100 0 - 8.1-8.7 QG2 ILE 83 - QG2 THR 92 far 0 93 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 9028 from cnoeabs.peaks (0.76, 1.15, 22.16 ppm; 2.71 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 108 + QG2 THR 92 OK 93 97 100 96 1.6-1.7 9196/9197=36...(24) QD2 LEU 108 + QG2 THR 92 OK 59 65 100 89 1.8-2.1 2.1/9026=22, ~9259=18...(23) QD2 LEU 95 - QG2 THR 92 far 0 83 0 - 4.2-4.6 QG2 VAL 73 - QG2 THR 92 far 0 100 0 - 5.6-5.8 QD2 LEU 72 - QG2 THR 92 far 0 100 0 - 6.4-6.7 QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 6.9-7.1 QD1 LEU 79 - QG2 THR 92 far 0 73 0 - 7.3-7.7 QG2 THR 74 - QG2 THR 92 far 0 68 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 9029 from cnoeabs.peaks (0.32, 1.15, 22.16 ppm; 5.69 A increased from 5.35 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + QG2 THR 92 OK 99 99 100 100 5.3-5.4 2.1/10089=92...(9) Violated in 0 structures by 0.00 A. Peak 9033 from cnoeabs.peaks (4.55, 1.15, 22.16 ppm; 5.30 A increased from 4.71 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 97 + QG2 THR 92 OK 100 100 100 100 4.7-5.1 3.0/10105=92...(34) HA PRO 98 + QG2 THR 92 OK 28 99 30 96 5.7-6.7 3.6/9031=66...(7) HA MET 59 - QG2 THR 92 far 0 100 0 - 6.6-7.3 HA GLU 28 - QG2 THR 18 far 0 38 0 - 8.9-19.3 Violated in 0 structures by 0.00 A. Peak 9040 from cnoeabs.peaks (3.65, 4.22, 58.90 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HA LYS 93 OK 100 100 100 100 4.8-4.9 4.8=100 HA2 GLY 94 + HA LYS 93 OK 89 89 100 100 4.8-4.8 7108/3.6=79...(16) Violated in 0 structures by 0.00 A. Peak 9041 from cnoeabs.peaks (3.66, 1.41, 24.58 ppm; 5.97 A): 1 out of 3 assignments used, quality = 0.78: HA2 GLY 94 + HG3 LYS 93 OK 78 78 100 100 4.8-5.5 3.0/7103=92, 9042/1.8=79...(18) HA THR 92 - HG3 LYS 93 far 0 99 0 - 7.7-7.8 HD3 PRO 12 - HG2 LYS 24 far 0 82 0 - 8.3-24.1 Violated in 0 structures by 0.00 A. Peak 9042 from cnoeabs.peaks (3.67, 1.53, 24.58 ppm; 6.18 A): 1 out of 5 assignments used, quality = 0.65: HA2 GLY 94 + HG2 LYS 93 OK 65 65 100 100 4.7-6.2 3.0/3055=93, 9041/1.8=87...(17) HA THR 92 - HG2 LYS 93 far 0 96 0 - 6.9-7.1 HA ILE 83 - HG3 LYS 76 far 0 95 0 - 8.4-8.9 HA THR 92 - HG3 LYS 76 far 0 88 0 - 9.2-9.8 HA2 GLY 94 - HG3 LYS 76 far 0 58 0 - 9.8-10.6 Violated in 1 structures by 0.00 A. Peak 9046 from cnoeabs.peaks (4.23, 3.96, 46.49 ppm; 5.65 A increased from 5.32 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 93 + HA3 GLY 94 OK 95 95 100 100 5.3-5.4 10105/3.5=78...(13) HB THR 92 - HA3 GLY 94 far 0 95 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 9051 from cnoeabs.peaks (1.83, 3.64, 46.49 ppm; 6.16 A): 3 out of 3 assignments used, quality = 1.00: HB2 LYS 93 + HA2 GLY 94 OK 99 99 100 100 3.9-4.0 7100/7108=99, ~3044=86...(19) HB3 MET 68 + HA2 GLY 94 OK 89 96 100 93 5.8-6.3 9054/1.8=40, ~7105=40...(8) HB3 LEU 72 + HA2 GLY 94 OK 65 65 100 100 6.0-6.2 ~9258=80, ~9258=80...(14) Violated in 0 structures by 0.00 A. Peak 9053 from cnoeabs.peaks (0.76, 3.64, 46.49 ppm; 3.53 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 72 + HA2 GLY 94 OK 96 100 100 96 3.0-3.3 11723/1.8=47, ~9258=37...(13) QD2 LEU 95 + HA2 GLY 94 OK 26 95 30 91 4.0-4.2 7119/3.5=48...(12) QD1 LEU 72 - HA2 GLY 94 far 0 99 0 - 4.5-4.8 QD1 LEU 108 - HA2 GLY 94 far 0 87 0 - 8.4-8.7 QG2 VAL 73 - HA2 GLY 94 far 0 98 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 9054 from cnoeabs.peaks (1.84, 3.96, 46.49 ppm; 5.87 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 93 + HA3 GLY 94 OK 100 100 100 100 4.3-4.4 7100/3.0=99, ~3044=81...(21) HB3 MET 68 + HA3 GLY 94 OK 81 92 100 89 4.7-5.2 4.2/8421=44, ~7105=37...(7) HG LEU 69 - HA3 GLY 94 far 0 81 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 9056 from cnoeabs.peaks (0.76, 3.96, 46.49 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 72 + HA3 GLY 94 OK 94 99 100 95 1.9-2.0 11723=57, 9053/1.8=51...(12) QD1 LEU 72 + HA3 GLY 94 OK 76 100 80 95 3.8-4.1 9258=42, 2.1/11723=38...(14) QD2 LEU 95 + HA3 GLY 94 OK 67 78 100 86 2.9-3.0 7119/3.5=37, 9053/1.8=25...(13) QD2 LEU 108 - HA3 GLY 94 far 0 71 0 - 6.9-8.2 QG2 VAL 73 - HA3 GLY 94 far 0 100 0 - 7.2-7.5 QD1 LEU 108 - HA3 GLY 94 far 0 98 0 - 7.4-7.7 QG2 THR 74 - HA3 GLY 94 far 0 63 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 9061 from cnoeabs.peaks (3.67, 4.27, 54.31 ppm; 5.86 A increased from 4.69 A): 2 out of 2 assignments used, quality = 0.92: HA THR 92 + HA LEU 95 OK 87 87 100 100 5.5-5.6 9067/4.0=88, 9003/3.0=73...(17) HA ILE 83 + HA ALA 135 OK 38 85 45 100 6.3-6.6 10014/2.1=99...(15) Violated in 0 structures by 0.00 A. Peak 9062 from cnoeabs.peaks (2.73, 4.27, 54.31 ppm; 5.03 A): 3 out of 4 assignments used, quality = 1.00: HB2 ASN 96 + HA LEU 95 OK 100 100 100 100 4.2-4.5 1.8/10101=88...(11) HB3 ASP 137 + HA ALA 135 OK 73 78 95 99 5.4-5.7 7768/7758=68...(9) HB2 ASN 84 + HA ALA 135 OK 65 68 95 100 5.0-6.0 ~9645=64, 3.5/8841=55...(10) HG3 MET 113 - HA ALA 135 far 0 74 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9063 from cnoeabs.peaks (1.17, 4.27, 54.31 ppm; 5.66 A increased from 5.33 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 69 + HA LEU 95 OK 97 100 100 97 5.2-5.5 9916/10942=50...(10) QG2 THR 92 - HA LEU 95 far 0 90 0 - 6.8-6.9 HB2 LEU 72 - HA LEU 95 far 0 100 0 - 8.4-8.6 QD1 LEU 26 - HA LEU 95 far 0 98 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 9064 from cnoeabs.peaks (3.65, 1.76, 26.21 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HG LEU 95 OK 100 100 100 100 1.9-2.1 9067/2.1=99...(21) HA2 GLY 94 + HG LEU 95 OK 88 89 100 100 5.1-5.2 3.5/7118=88...(12) Violated in 0 structures by 0.00 A. Peak 9065 from cnoeabs.peaks (3.65, 1.67, 42.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HB2 LEU 95 OK 100 100 100 100 4.6-4.7 9067/3.1=100...(20) HA2 GLY 94 + HB2 LEU 95 OK 97 97 100 100 6.3-6.4 9061/3.0=97...(13) Violated in 0 structures by 0.00 A. Peak 9066 from cnoeabs.peaks (3.97, 0.82, 26.88 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.68: HA LEU 69 + QD1 LEU 95 OK 68 68 100 100 3.6-4.1 3.0/9073=61, ~8466=43...(18) HA3 GLY 94 - QD1 LEU 95 far 0 92 0 - 5.3-5.4 HA ALA 60 - QD1 LEU 95 far 0 92 0 - 8.2-8.8 HA LYS 114 - HG LEU 42 far 0 64 0 - 8.6-9.9 HA PHE 106 - QD1 LEU 95 far 0 95 0 - 9.3-10.0 HA MET 113 - HG LEU 42 far 0 64 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 9067 from cnoeabs.peaks (3.67, 0.82, 26.88 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.95: HA THR 92 + QD1 LEU 95 OK 95 96 100 99 1.8-2.1 3006/9074=39...(26) HA2 GLY 94 - QD1 LEU 95 far 0 65 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 9071 from cnoeabs.peaks (2.42, 0.82, 26.88 ppm; 5.35 A): 4 out of 11 assignments used, quality = 1.00: QE MET 46 + HG LEU 42 OK 100 100 100 100 3.7-4.6 10494/2.1=98...(11) HG2 MET 68 + QD1 LEU 95 OK 93 93 100 100 5.7-5.8 ~8427=89, ~8427=89...(32) HG2 MET 46 + HG LEU 42 OK 61 61 100 100 4.5-5.4 ~8151=70, ~10620=64...(17) HB ILE 91 + QD1 LEU 95 OK 58 60 100 96 3.8-4.0 ~9075=34, 9930/9074=33...(15) HG3 MET 59 - QD1 LEU 95 poor 12 60 80 24 4.0-6.4 3.0/9072=9, 8378/941=6...(6) HG3 GLN 25 - QD1 LEU 95 far 0 92 0 - 7.0-8.2 HG2 GLN 25 - QD1 LEU 95 far 0 60 0 - 7.2-8.0 HB3 PRO 118 - HG LEU 42 far 0 100 0 - 8.4-9.6 HG2 GLN 47 - HG LEU 42 far 0 97 0 - 8.6-10.2 HG3 GLN 47 - HG LEU 42 far 0 97 0 - 8.6-9.3 QE MET 46 - QD1 LEU 95 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9072 from cnoeabs.peaks (1.93, 0.82, 26.88 ppm; 5.07 A increased from 4.27 A): 3 out of 12 assignments used, quality = 0.94: QE MET 68 + QD1 LEU 95 OK 76 76 100 100 4.9-5.1 ~8427=60, ~8427=60...(21) HB3 LEU 69 + QD1 LEU 95 OK 71 71 100 100 4.7-5.2 1.8/9073=98, 3.0/9066=83...(31) HB2 MET 59 + QD1 LEU 95 OK 21 97 70 30 4.3-6.1 10109/941=11...(7) HB ILE 101 - QD1 LEU 95 far 0 60 0 - 6.7-7.5 HB2 PRO 118 - HG LEU 42 far 0 97 0 - 7.6-9.5 HB2 GLN 62 - QD1 LEU 95 far 0 100 0 - 7.9-8.5 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.2-8.8 HB ILE 56 - QD1 LEU 95 far 0 71 0 - 8.6-9.7 HB3 PRO 98 - QD1 LEU 95 far 0 81 0 - 8.7-9.0 HB3 GLU 122 - HG LEU 42 far 0 95 0 - 9.1-10.0 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 9.2-9.7 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 9073 from cnoeabs.peaks (1.37, 0.82, 26.88 ppm; 4.21 A increased from 3.96 A): 1 out of 10 assignments used, quality = 0.97: HB2 LEU 69 + QD1 LEU 95 OK 97 97 100 100 3.5-4.0 3.0/9066=63, 8469/2.1=43...(26) HG LEU 116 - HG LEU 42 far 0 59 0 - 5.6-6.5 HB3 LEU 39 - HG LEU 42 far 0 99 0 - 5.9-7.6 HG LEU 116 - QD1 LEU 95 far 0 60 0 - 6.9-7.8 HG2 ARG 49 - HG LEU 42 far 0 93 0 - 7.3-9.0 HB VAL 82 - QD1 LEU 95 far 0 100 0 - 8.9-9.3 HB2 ARG 109 - QD1 LEU 95 far 0 99 0 - 8.9-9.7 HD3 LYS 76 - QD1 LEU 95 far 0 65 0 - 9.0-10.9 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 9.3-9.9 HB3 ARG 49 - HG LEU 42 far 0 59 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 9074 from cnoeabs.peaks (1.16, 0.82, 26.88 ppm; 3.00 A): 2 out of 9 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 95 OK 95 100 100 95 2.5-2.9 3006/9067=39...(28) QD1 LEU 69 + QD1 LEU 95 OK 94 99 100 95 1.7-2.0 3.2/9073=31...(27) HG LEU 64 - QD1 LEU 95 far 0 81 0 - 4.2-4.4 HB3 LEU 108 - QD1 LEU 95 far 0 65 0 - 4.6-5.6 QD1 LEU 26 - HG LEU 42 far 0 81 0 - 6.0-6.8 HB2 LEU 72 - QD1 LEU 95 far 0 99 0 - 6.0-6.4 QD1 LEU 26 - QD1 LEU 95 far 0 83 0 - 6.9-7.2 HG2 LYS 76 - QD1 LEU 95 far 0 100 0 - 8.6-9.4 HG LEU 64 - HG LEU 42 far 0 79 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9075 from cnoeabs.peaks (3.69, 0.78, 22.75 ppm; 3.98 A): 3 out of 11 assignments used, quality = 0.93: HA ILE 91 + QD2 LEU 95 OK 83 93 100 89 3.5-3.8 8962=26, 8964/8468=23...(19) HA ILE 91 + QD2 LEU 72 OK 38 38 100 99 3.1-3.6 8962/2.1=42...(26) HB THR 74 + QG2 THR 74 OK 32 32 100 100 2.1-2.1 2.1=100 HA ILE 83 - QD1 LEU 79 far 0 76 0 - 4.7-5.0 HA ILE 136 - QD1 LEU 79 far 0 76 0 - 6.4-6.9 HA THR 107 - QD1 LEU 79 far 0 67 0 - 7.5-8.6 HB THR 74 - QD2 LEU 72 far 0 22 0 - 7.9-8.1 HA ILE 91 - QG2 THR 74 far 0 54 0 - 8.0-8.4 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 8.1-8.5 HB THR 74 - QD1 LEU 79 far 0 57 0 - 8.3-8.9 HB THR 74 - QD2 LEU 95 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9076 from cnoeabs.peaks (2.43, 0.78, 22.75 ppm; 3.82 A): 1 out of 10 assignments used, quality = 1.00: HG2 MET 68 + QD2 LEU 95 OK 100 100 100 100 3.7-3.8 8428=98, 1.8/8427=87...(24) HG2 MET 68 - QD2 LEU 72 far 0 44 0 - 4.9-5.0 HG3 GLU 131 - QD1 LEU 79 far 0 94 0 - 7.9-10.6 QE MET 46 - QD1 LEU 79 far 0 84 0 - 8.4-9.2 HG3 GLN 133 - QD1 LEU 79 far 0 89 0 - 8.8-10.0 HB3 GLU 131 - QD1 LEU 79 far 0 76 0 - 9.3-10.5 HB3 PRO 118 - QD1 LEU 79 far 0 86 0 - 9.3-10.9 QE MET 46 - QG2 THR 74 far 0 51 0 - 9.4-10.2 HB3 PRO 118 - QG2 THR 74 far 0 53 0 - 9.6-10.6 HG2 MET 68 - QG2 THR 74 far 0 63 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9077 from cnoeabs.peaks (1.69, 3.11, 37.09 ppm; 5.18 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 95 + HB3 ASN 96 OK 99 99 100 100 3.8-4.6 3.0/10122=78...(16) HG LEU 97 + HB3 ASN 96 OK 92 97 95 100 5.0-6.4 2.1/9126=79...(12) HB2 LEU 95 + HB3 ASN 96 OK 60 60 100 100 4.8-5.5 3.0/10122=78...(14) HD2 LYS 93 - HB3 ASN 96 far 0 89 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 9078 from cnoeabs.peaks (0.84, 3.11, 37.09 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 97 + HB3 ASN 96 OK 100 100 100 100 2.9-4.6 9126=97, 9081/1.8=85...(14) QD1 LEU 95 + HB3 ASN 96 OK 59 63 95 99 5.3-6.1 4.0/10122=62...(15) QD1 LEU 64 - HB3 ASN 96 far 0 92 0 - 6.6-7.8 QG2 ILE 56 - HB3 ASN 96 far 0 81 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 9079 from cnoeabs.peaks (1.67, 2.74, 37.09 ppm; 5.62 A increased from 5.00 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 95 + HB2 ASN 96 OK 100 100 100 100 4.7-5.5 3.0/10123=89...(15) HG LEU 97 + HB2 ASN 96 OK 56 93 60 100 5.2-6.3 2.1/9081=94...(14) HD3 LYS 93 - HB2 ASN 96 far 0 85 0 - 6.2-9.4 HD2 LYS 93 - HB2 ASN 96 far 0 99 0 - 6.4-10.4 HB2 MET 68 - HB2 ASN 96 far 0 99 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 9081 from cnoeabs.peaks (0.84, 2.74, 37.09 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 97 + HB2 ASN 96 OK 97 98 100 99 3.3-4.6 9126/1.8=70...(14) QD1 LEU 95 - HB2 ASN 96 far 4 81 5 - 5.1-6.2 QD1 LEU 64 - HB2 ASN 96 far 0 78 0 - 6.7-7.9 QG2 ILE 56 - HB2 ASN 96 far 0 63 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 9083 from cnoeabs.peaks (0.79, 4.38, 53.73 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 95 - HA ASN 96 far 0 76 0 - 5.9-6.0 QD2 LEU 95 - HA ASN 96 far 0 90 0 - 6.0-6.1 QD2 LEU 95 - HA ASP 30 far 0 39 0 - 7.1-8.1 QD1 LEU 95 - HA ASP 30 far 0 31 0 - 8.9-10.0 Violated in 20 structures by 0.80 A. Peak 9085 from cnoeabs.peaks (4.21, 4.38, 53.73 ppm; 4.04 A increased from 3.80 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 93 + HA ASN 96 OK 98 99 100 98 3.8-4.0 11692/7130=74, 11040=74...(9) HA PHE 67 - HA ASP 30 far 0 37 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 9103 from cnoeabs.peaks (7.55, 0.88, 26.03 ppm; 5.15 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.97: H LEU 95 + QD1 LEU 97 OK 97 97 100 100 4.8-5.2 10137/2.1=86...(15) H ILE 91 - QD1 LEU 97 far 0 87 0 - 6.3-6.9 H TRP 88 - QD1 LEU 97 far 0 97 0 - 8.4-9.1 Violated in 3 structures by 0.01 A. Peak 9104 from cnoeabs.peaks (7.66, 3.42, 50.25 ppm; 5.09 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: H LEU 97 + HD2 PRO 98 OK 100 100 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9105 from cnoeabs.peaks (7.67, 3.90, 50.25 ppm; 5.21 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.93: H LEU 97 + HD3 PRO 98 OK 93 93 100 100 4.8-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 9106 from cnoeabs.peaks (4.24, 1.26, 41.43 ppm; 4.35 A): 3 out of 4 assignments used, quality = 1.00: HB THR 92 + HB3 LEU 97 OK 100 100 100 100 1.3-1.5 2.1/10105=85...(39) HA LYS 93 + HB3 LEU 97 OK 47 73 70 92 4.4-5.3 4.8/10946=34...(10) HB THR 99 + HB3 LEU 97 OK 38 73 70 75 4.3-6.3 10121/10105=28...(11) HA ILE 101 - HB3 LEU 97 far 0 60 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 9107 from cnoeabs.peaks (3.89, 1.26, 41.43 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + HB3 LEU 97 OK 100 100 100 100 4.4-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 9108 from cnoeabs.peaks (3.42, 1.26, 41.43 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 3.2-3.8 9131/1.8=75, 3231/3.0=68...(27) Violated in 0 structures by 0.00 A. Peak 9109 from cnoeabs.peaks (4.24, 1.60, 41.43 ppm; 4.49 A): 1 out of 6 assignments used, quality = 1.00: HB THR 92 + HB2 LEU 97 OK 100 100 100 100 2.7-3.3 2.1/10128=88, 9021=80...(37) HB THR 99 - HB2 LEU 97 far 0 68 0 - 5.4-7.6 HA LYS 93 - HB2 LEU 97 far 0 78 0 - 6.0-6.7 HA ILE 101 - HB2 LEU 97 far 0 65 0 - 6.1-6.7 HB THR 102 - HB2 LEU 97 far 0 99 0 - 9.6-11.0 HA THR 102 - HB2 LEU 97 far 0 71 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9110 from cnoeabs.peaks (3.89, 1.60, 41.43 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 98 + HB2 LEU 97 OK 100 100 100 100 3.3-4.0 4.8=99, 3233/3.0=84...(28) HA TYR 112 - HB2 LEU 79 far 0 56 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 9111 from cnoeabs.peaks (3.42, 1.60, 41.43 ppm; 4.46 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.9-2.6 9108/1.8=87, 4.8=81...(26) HB3 TYR 112 + HB2 LEU 79 OK 29 64 45 99 3.9-5.8 8727/3.1=56, ~8717=39...(17) HA THR 74 - HB2 LEU 79 far 0 49 0 - 6.1-6.6 HB2 TYR 117 - HB2 LEU 79 far 0 45 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 9112 from cnoeabs.peaks (6.85, 0.85, 22.50 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.37: HE21 GLN 62 + QD2 LEU 97 OK 37 97 100 38 3.6-4.9 8339=35, 11656/9081=4 QD PHE 67 - QD1 LEU 64 far 0 49 0 - 6.5-7.1 HE21 GLN 62 - QD1 LEU 64 far 0 77 0 - 7.1-8.2 HZ2 TRP 88 - QD1 LEU 64 far 0 55 0 - 7.7-8.3 QD PHE 67 - QD2 LEU 97 far 0 68 0 - 8.3-9.4 Violated in 4 structures by 0.04 A. Peak 9113 from cnoeabs.peaks (4.25, 0.88, 26.03 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.99: HB THR 92 + QD1 LEU 97 OK 99 99 100 100 2.6-3.4 2.1/9130=74, 3.0/9116=59...(40) HA LEU 95 - QD1 LEU 97 far 0 81 0 - 5.6-6.2 HB THR 99 - QD1 LEU 97 far 0 92 0 - 5.9-7.6 HB THR 102 - QD1 LEU 97 far 0 87 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 9115 from cnoeabs.peaks (3.88, 0.88, 26.03 ppm; 5.67 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 98 + QD1 LEU 97 OK 93 93 100 100 4.7-5.5 4.6=100 HA TYR 112 - QD1 LEU 97 far 0 63 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 9116 from cnoeabs.peaks (3.65, 0.88, 26.03 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 2.3-2.9 3006/9130=57...(40) HA2 GLY 94 - QD1 LEU 97 far 0 92 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 9117 from cnoeabs.peaks (3.43, 0.88, 26.03 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 98 + QD1 LEU 97 OK 99 99 100 100 3.5-4.4 4.6=95, 9133/2.1=89...(18) HB3 TYR 112 - QD1 LEU 97 far 0 83 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 9122 from cnoeabs.peaks (4.23, 0.85, 22.50 ppm; 4.28 A increased from 3.60 A): 1 out of 7 assignments used, quality = 0.95: HB THR 92 + QD2 LEU 97 OK 95 95 100 100 3.8-4.1 9113/2.1=83, 9021/3.1=56...(38) HA LYS 93 - QD2 LEU 97 far 0 95 0 - 5.4-5.7 HB THR 92 - QD1 LEU 64 far 0 73 0 - 5.9-6.3 HA ILE 101 - QD2 LEU 97 far 0 87 0 - 7.1-7.9 HA LYS 93 - QD1 LEU 64 far 0 73 0 - 8.1-8.4 HB THR 102 - QD2 LEU 97 far 0 100 0 - 9.9-11.5 HA ILE 101 - QD1 LEU 64 far 0 65 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9123 from cnoeabs.peaks (3.90, 0.85, 22.50 ppm; 4.06 A increased from 3.25 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.5-4.2 9137=97, 1.8/9125=85...(16) HA TYR 112 - QD1 LEU 64 far 0 72 0 - 4.8-5.6 HD3 PRO 98 - QD1 LEU 64 far 0 82 0 - 8.1-8.6 HA TYR 112 - QD2 LEU 97 far 0 93 0 - 9.1-9.9 Violated in 2 structures by 0.01 A. Peak 9124 from cnoeabs.peaks (3.66, 0.85, 22.50 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: HA THR 92 + QD2 LEU 97 OK 100 100 100 100 3.7-4.0 9116/2.1=90, 3.0/9122=64...(45) HA THR 92 + QD1 LEU 64 OK 23 81 100 28 4.5-4.8 9116/3228=9, 9067/941=7...(7) HA2 GLY 94 - QD2 LEU 97 far 0 83 0 - 6.9-7.3 HA2 GLY 94 - QD1 LEU 64 far 0 61 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 9125 from cnoeabs.peaks (3.42, 0.85, 22.50 ppm; 3.71 A increased from 3.30 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.2-3.7 9133=94, 1.8/9123=64...(13) HB3 TYR 112 - QD1 LEU 64 far 0 78 0 - 5.7-6.5 HD2 PRO 98 - QD1 LEU 64 far 0 81 0 - 7.3-7.8 HB3 TYR 112 - QD2 LEU 97 far 0 98 0 - 9.6-10.5 Violated in 1 structures by 0.00 A. Peak 9126 from cnoeabs.peaks (3.10, 0.85, 22.50 ppm; 4.97 A): 1 out of 7 assignments used, quality = 0.98: HB3 ASN 96 + QD2 LEU 97 OK 98 98 100 100 2.9-4.6 1.8/9081=83...(14) HB3 ASN 96 - QD1 LEU 64 far 0 78 0 - 6.6-7.8 HA ALA 105 - QD1 LEU 64 far 0 79 0 - 7.4-7.9 HA ALA 105 - QD2 LEU 97 far 0 99 0 - 8.2-8.8 HA LEU 79 - QD1 LEU 64 far 0 57 0 - 8.9-9.6 HB3 PHE 106 - QD1 LEU 64 far 0 59 0 - 9.7-11.4 HD2 ARG 109 - QD1 LEU 64 far 0 76 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9127 from cnoeabs.peaks (2.37, 0.85, 22.50 ppm; 3.79 A): 2 out of 9 assignments used, quality = 0.87: HG2 MET 59 + QD2 LEU 97 OK 64 92 70 99 2.9-5.0 3.0/10131=66...(27) HG3 MET 59 + QD2 LEU 97 OK 63 85 75 99 2.4-5.4 3.0/10131=66...(27) HG3 MET 59 - QD1 LEU 64 poor 13 63 20 - 3.9-6.4 HG2 MET 59 - QD1 LEU 64 far 11 70 15 - 4.2-5.7 HB ILE 91 - QD1 LEU 64 far 0 63 0 - 5.4-5.6 HG2 GLN 25 - QD2 LEU 97 far 0 85 0 - 5.8-7.1 HG2 GLN 25 - QD1 LEU 64 far 0 63 0 - 6.5-7.5 HB2 PRO 98 - QD2 LEU 97 far 0 81 0 - 6.6-7.0 HB ILE 91 - QD2 LEU 97 far 0 85 0 - 6.6-7.0 Violated in 6 structures by 0.16 A. Peak 9128 from cnoeabs.peaks (2.38, 0.88, 26.03 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: HG2 MET 59 + QD1 LEU 97 OK 100 100 100 100 1.7-4.0 3.4/9129=66, ~10131=43...(41) HG3 MET 59 + QD1 LEU 97 OK 100 100 100 100 1.9-4.1 3.4/9129=66, ~10131=43...(39) HB ILE 91 - QD1 LEU 97 far 15 100 15 - 4.6-5.3 HG2 GLN 25 - QD1 LEU 97 far 0 100 0 - 7.3-9.2 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 9129 from cnoeabs.peaks (1.97, 0.88, 26.03 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.74: QE MET 59 + QD1 LEU 97 OK 74 76 100 98 1.7-2.4 10083/9130=48, 10407=23...(33) HB3 PRO 98 - QD1 LEU 97 far 0 92 0 - 6.7-7.4 HB VAL 63 - QD1 LEU 97 far 0 73 0 - 7.4-8.7 HB ILE 56 - QD1 LEU 97 far 0 97 0 - 8.5-10.0 HB2 LYS 61 - QD1 LEU 97 far 0 98 0 - 9.5-9.8 QE MET 113 - QD1 LEU 97 far 0 68 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9130 from cnoeabs.peaks (1.15, 0.88, 26.03 ppm; 2.99 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 97 OK 100 100 100 100 1.7-2.2 9027=54, 2.1/9113=48...(50) QD1 LEU 69 + QD1 LEU 97 OK 32 89 100 36 3.0-3.6 2997/9116=14, 9074/941=7...(8) HG LEU 64 - QD1 LEU 97 far 0 97 0 - 4.6-5.6 HB2 LEU 72 - QD1 LEU 97 far 0 89 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 9131 from cnoeabs.peaks (1.63, 3.42, 50.25 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.63: HB2 LEU 97 + HD2 PRO 98 OK 63 63 100 100 1.9-2.6 1.8/9108=77, 3.0/3231=69...(26) HG LEU 108 - HD2 PRO 98 far 0 68 0 - 7.6-8.8 HD3 LYS 93 - HD2 PRO 98 far 0 89 0 - 8.1-9.2 HB3 LEU 64 - HD2 PRO 98 far 0 89 0 - 8.5-9.7 HB2 PRO 57 - HD2 PRO 98 far 0 90 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 9132 from cnoeabs.peaks (1.24, 3.42, 50.25 ppm; 3.74 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 101 + HD2 PRO 98 OK 97 97 100 100 3.1-3.7 2.1/9175=78, ~9173=47...(27) HB3 LEU 97 + HD2 PRO 98 OK 92 92 100 100 3.2-3.8 9108=69, 1.8/9131=65...(26) QG2 THR 99 - HD2 PRO 98 far 0 89 0 - 5.8-6.9 HG3 LYS 61 - HD2 PRO 98 far 0 89 0 - 6.5-8.8 HG2 LYS 61 - HD2 PRO 98 far 0 76 0 - 6.7-9.2 QG2 THR 107 - HD2 PRO 98 far 0 78 0 - 7.0-7.7 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 9133 from cnoeabs.peaks (0.86, 3.42, 50.25 ppm; 3.12 A): 3 out of 6 assignments used, quality = 0.98: QD2 LEU 97 + HD2 PRO 98 OK 86 92 95 99 3.2-3.7 9125=53, 9137/1.8=43...(13) QD1 ILE 101 + HD2 PRO 98 OK 73 73 100 100 1.6-1.9 9175=52, 9137/1.8=41...(34) QD1 LEU 97 + HD2 PRO 98 OK 59 85 70 99 3.5-4.4 2.1/9125=49, 3.7/3231=33...(17) QG2 ILE 101 - HD2 PRO 98 far 0 81 0 - 4.6-4.9 QD1 LEU 64 - HD2 PRO 98 far 0 100 0 - 7.3-7.8 QG2 ILE 56 - HD2 PRO 98 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9134 from cnoeabs.peaks (1.61, 3.90, 50.25 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 97 + HD3 PRO 98 OK 99 99 100 100 3.3-4.0 4.8=86, 3.0/3233=80...(28) HD3 LYS 61 - HD3 PRO 98 far 0 87 0 - 6.7-9.7 HD2 LYS 61 - HD3 PRO 98 far 0 87 0 - 7.0-9.9 HB3 LEU 64 - HD3 PRO 98 far 0 100 0 - 9.3-10.5 HG LEU 108 - HD3 PRO 98 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 9135 from cnoeabs.peaks (1.49, 3.90, 50.25 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 3.8-4.4 2.1/9173=100, 9171=98...(27) Violated in 0 structures by 0.00 A. Peak 9136 from cnoeabs.peaks (1.25, 3.90, 50.25 ppm; 4.91 A increased from 4.14 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 97 + HD3 PRO 98 OK 100 100 100 100 4.4-4.7 4.8=100 HG12 ILE 101 + HD3 PRO 98 OK 78 78 100 100 4.5-4.9 2.1/9173=98, ~9175=79...(26) QB ALA 104 - HD3 PRO 98 far 0 63 0 - 5.8-6.4 QG2 THR 99 - HD3 PRO 98 far 0 99 0 - 6.2-6.9 HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.2-8.8 HG2 LYS 61 - HD3 PRO 98 far 0 96 0 - 6.4-8.8 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 9137 from cnoeabs.peaks (0.85, 3.90, 50.25 ppm; 4.05 A increased from 3.24 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 97 + HD3 PRO 98 OK 98 98 100 100 3.5-4.2 9123=96, 9133/1.8=84...(16) QD1 LEU 97 - HD3 PRO 98 far 0 71 0 - 4.7-5.5 QG2 ILE 101 - HD3 PRO 98 far 0 65 0 - 5.8-6.2 QD1 LEU 64 - HD3 PRO 98 far 0 100 0 - 8.1-8.6 Violated in 2 structures by 0.01 A. Peak 9138 from cnoeabs.peaks (1.51, 3.42, 50.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.73: HG13 ILE 101 + HD2 PRO 98 OK 73 73 100 100 2.7-3.2 2.1/9175=98, ~9173=79...(26) HG2 LYS 93 - HD2 PRO 98 far 0 95 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 9141 from cnoeabs.peaks (1.49, 2.35, 32.00 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 101 + HB2 PRO 98 OK 100 100 100 100 3.2-4.4 2.1/8304=84, 10136=77...(34) Violated in 0 structures by 0.00 A. Peak 9142 from cnoeabs.peaks (0.87, 2.04, 27.30 ppm; 3.60 A): 2 out of 10 assignments used, quality = 0.99: QD1 ILE 101 + HG2 PRO 98 OK 95 95 100 100 1.9-2.5 9175/2.3=66, 9173/2.3=61...(44) QD1 ILE 101 + HG3 PRO 98 OK 78 78 100 100 3.1-3.7 9175/2.3=66, 9173/2.3=61...(42) QG2 ILE 101 - HG2 PRO 98 far 5 97 5 - 4.2-4.7 QD1 LEU 97 - HG2 PRO 98 far 0 99 0 - 5.0-5.9 QG2 ILE 101 - HG3 PRO 98 far 0 82 0 - 5.0-5.7 QD2 LEU 97 - HG2 PRO 98 far 0 68 0 - 5.3-5.7 QD2 LEU 97 - HG3 PRO 98 far 0 53 0 - 5.3-5.9 QD1 LEU 97 - HG3 PRO 98 far 0 83 0 - 5.7-6.7 QD1 LEU 64 - HG2 PRO 98 far 0 95 0 - 9.0-9.6 QD1 LEU 64 - HG3 PRO 98 far 0 78 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9143 from cnoeabs.peaks (1.25, 2.04, 27.30 ppm; 4.23 A): 3 out of 14 assignments used, quality = 0.95: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 2.6-3.8 3.0/10534=58, ~9175=55...(37) HG12 ILE 101 + HG3 PRO 98 OK 62 62 100 100 3.8-4.4 ~9175=55, ~9173=52...(37) QB ALA 104 + HG2 PRO 98 OK 37 63 85 70 4.3-4.9 10127/10534=48...(9) HB3 LEU 97 - HG2 PRO 98 far 5 100 5 - 4.8-5.3 QG2 THR 99 - HG2 PRO 98 far 0 99 0 - 5.0-6.0 HG3 LYS 61 - HG3 PRO 98 far 0 85 0 - 5.5-8.2 QB ALA 104 - HG3 PRO 98 far 0 48 0 - 5.6-6.4 HG2 LYS 61 - HG3 PRO 98 far 0 79 0 - 5.7-8.1 HB3 LEU 97 - HG3 PRO 98 far 0 86 0 - 5.7-6.2 QG2 THR 102 - HG2 PRO 98 far 0 92 0 - 6.0-8.6 QG2 THR 99 - HG3 PRO 98 far 0 85 0 - 6.0-6.7 HG3 LYS 61 - HG2 PRO 98 far 0 99 0 - 6.5-9.0 HG2 LYS 61 - HG2 PRO 98 far 0 96 0 - 6.7-9.2 QG2 THR 102 - HG3 PRO 98 far 0 75 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 9144 from cnoeabs.peaks (1.32, 2.04, 27.30 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 60 + HG2 PRO 98 OK 92 92 100 100 2.3-3.1 9145/2.3=73, 8327=68...(16) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.9-2.7 8327/1.8=78, 9145/2.3=73...(16) Violated in 0 structures by 0.00 A. Peak 9145 from cnoeabs.peaks (1.33, 3.42, 50.25 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 60 + HD2 PRO 98 OK 97 97 100 100 1.9-2.3 8313=82, 8327/2.3=71...(15) Violated in 0 structures by 0.00 A. Peak 9146 from cnoeabs.peaks (1.31, 3.90, 50.25 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.68: QB ALA 60 + HD3 PRO 98 OK 68 68 100 100 1.9-2.7 10177/9173=78...(14) Violated in 0 structures by 0.00 A. Peak 9151 from cnoeabs.peaks (2.35, 1.26, 21.65 ppm; 6.29 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 98 + QG2 THR 99 OK 100 100 100 100 4.1-4.5 2.3/9156=100...(11) Violated in 0 structures by 0.00 A. Peak 9152 from cnoeabs.peaks (1.88, 1.26, 21.65 ppm; 4.70 A increased from 3.96 A): 2 out of 4 assignments used, quality = 0.88: HB3 ARG 89 + QG2 THR 99 OK 70 92 95 80 3.7-5.3 3.5/10114=38...(7) HB3 LYS 93 + QG2 THR 99 OK 60 99 65 93 4.7-5.7 3.4/9154=65...(5) HB ILE 101 - QG2 THR 99 far 0 90 0 - 6.1-6.7 QE MET 68 - QG2 THR 99 far 0 78 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 9153 from cnoeabs.peaks (1.99, 1.26, 21.65 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: QE MET 59 - QG2 THR 99 far 0 100 0 - 6.9-8.1 HB3 GLU 90 - QG2 THR 99 far 0 92 0 - 7.8-9.0 Violated in 20 structures by 3.29 A. Peak 9154 from cnoeabs.peaks (1.67, 1.26, 21.65 ppm; 4.31 A increased from 3.45 A): 2 out of 4 assignments used, quality = 0.85: HD3 LYS 93 + QG2 THR 99 OK 65 83 95 83 3.3-5.1 3.0/10116=65...(5) HD2 LYS 93 + QG2 THR 99 OK 58 99 70 84 4.1-6.4 3.0/10116=65...(5) HG2 ARG 89 - QG2 THR 99 far 5 100 5 - 4.8-6.5 HG LEU 97 - QG2 THR 99 far 0 95 0 - 7.0-8.4 Violated in 1 structures by 0.03 A. Peak 9155 from cnoeabs.peaks (0.88, 1.26, 21.65 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 101 - QG2 THR 99 far 0 100 0 - 4.7-5.4 QD1 LEU 97 - QG2 THR 99 far 0 100 0 - 6.3-7.6 QG2 ILE 101 - QG2 THR 99 far 0 100 0 - 6.7-7.2 QD1 LEU 64 - QG2 THR 99 far 0 81 0 - 9.3-10.3 Violated in 20 structures by 1.09 A. Peak 9156 from cnoeabs.peaks (4.55, 1.26, 21.65 ppm; 3.98 A increased from 3.54 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 98 + QG2 THR 99 OK 97 100 100 97 3.6-3.9 3257/3300=58, 9139=56...(6) HA LEU 97 - QG2 THR 99 far 0 100 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 9158 from cnoeabs.peaks (4.53, 4.10, 62.91 ppm; 5.28 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.92: HA PRO 98 + HA THR 99 OK 92 92 100 100 4.4-5.2 3257/3.0=83, 9156/3.2=79...(14) HA LEU 97 - HA THR 99 far 12 83 15 - 5.8-6.7 HA TYR 115 - HA PRO 52 far 0 73 0 - 6.8-7.3 HA MET 59 - HA THR 99 far 0 63 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 9159 from cnoeabs.peaks (4.56, 4.27, 68.69 ppm; 4.76 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 98 + HB THR 99 OK 95 96 100 100 4.5-4.7 9156/2.1=89, 3.6/3295=73...(12) HA LEU 97 - HB THR 99 far 0 99 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 9161 from cnoeabs.peaks (1.25, 4.30, 57.98 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.97: QG2 THR 99 + HA SER 100 OK 96 100 100 96 3.5-4.0 10118/3.0=79...(4) QB ALA 104 + HA SER 100 OK 36 65 100 55 4.0-4.8 10193/7184=22...(7) QG2 THR 102 - HA SER 100 far 0 93 0 - 6.7-7.5 HG12 ILE 101 - HA SER 100 far 0 76 0 - 6.9-7.1 HB3 LEU 97 - HA SER 100 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 9162 from cnoeabs.peaks (0.89, 4.30, 57.98 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 101 + HA SER 100 OK 99 99 100 100 4.8-5.6 3360/7184=86...(11) QG2 ILE 101 + HA SER 100 OK 97 98 100 99 5.8-5.9 3336/7184=86, ~9166=58...(11) QD1 LEU 97 - HA SER 100 far 0 97 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 9163 from cnoeabs.peaks (1.94, 3.83, 62.85 ppm; 6.37 A): 1 out of 3 assignments used, quality = 0.24: HB3 PRO 98 + HB2 SER 100 OK 24 92 100 26 4.1-6.1 4.2/11676=24 HB2 ARG 89 - HB2 SER 100 far 0 100 0 - 8.4-11.1 HB2 MET 59 - HB2 SER 100 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 9164 from cnoeabs.peaks (1.25, 3.83, 62.85 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: QG2 THR 99 + HB2 SER 100 OK 100 100 100 100 3.6-4.2 10118/1.8=99...(6) HG12 ILE 101 + HB2 SER 100 OK 64 76 85 100 6.2-8.1 2.1/9165=99, 7190/4.5=71...(8) QB ALA 104 + HB2 SER 100 OK 56 65 100 85 5.5-6.1 10193/4.5=41...(7) QG2 THR 102 - HB2 SER 100 far 5 93 5 - 6.9-8.7 HB3 LEU 97 - HB2 SER 100 far 0 100 0 - 7.6-9.6 HG3 LYS 61 - HB2 SER 100 far 0 100 0 - 9.2-11.9 HG2 LYS 61 - HB2 SER 100 far 0 97 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9165 from cnoeabs.peaks (0.90, 3.83, 62.85 ppm; 5.40 A increased from 5.08 A): 1 out of 3 assignments used, quality = 0.80: QD1 ILE 101 + HB2 SER 100 OK 80 89 95 95 5.0-6.1 3360/4.5=61...(11) QG2 ILE 101 - HB2 SER 100 far 0 83 0 - 6.1-7.0 QD1 LEU 97 - HB2 SER 100 far 0 78 0 - 7.7-9.9 Violated in 3 structures by 0.07 A. Peak 9168 from cnoeabs.peaks (3.84, 1.90, 37.21 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 104 + HB ILE 101 OK 100 100 100 100 2.4-2.9 2.1/10176=100...(24) HB2 SER 100 + HB ILE 101 OK 81 96 85 100 5.9-6.9 4.5/7188=89, 9165/3.2=69...(10) Violated in 0 structures by 0.00 A. Peak 9169 from cnoeabs.peaks (3.84, 0.88, 17.37 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 104 + QG2 ILE 101 OK 100 100 100 100 2.0-2.5 2.1/10133=74...(26) HA LEU 66 - QG2 ILE 56 far 0 40 0 - 5.2-6.2 HB2 SER 100 - QG2 ILE 101 far 0 99 0 - 6.1-7.0 HA ALA 104 - QG2 ILE 56 far 0 49 0 - 9.8-10.8 HA MET 68 - QG2 ILE 56 far 0 48 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9171 from cnoeabs.peaks (3.89, 1.49, 26.96 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 98 + HG13 ILE 101 OK 97 97 100 100 3.8-4.4 9173/2.1=97, ~9175=80...(27) Violated in 0 structures by 0.00 A. Peak 9172 from cnoeabs.peaks (4.55, 0.89, 13.44 ppm; 3.56 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 97 + QD1 ILE 101 OK 99 100 100 99 2.9-3.3 3.0/10178=57...(23) HA PRO 98 + QD1 ILE 101 OK 30 100 30 99 3.7-4.7 3.6/9175=50, 3.6/9173=47...(17) HA MET 59 - QD1 ILE 101 far 15 98 15 - 3.8-4.9 Violated in 0 structures by 0.00 A. Peak 9173 from cnoeabs.peaks (3.90, 0.89, 13.44 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + QD1 ILE 101 OK 100 100 100 100 2.9-3.3 1.8/9175=78, 9137=57...(35) Violated in 0 structures by 0.00 A. Peak 9175 from cnoeabs.peaks (3.43, 0.89, 13.44 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 1.6-1.9 1.8/9173=63...(34) Violated in 0 structures by 0.00 A. Peak 9179 from cnoeabs.peaks (4.00, 0.89, 13.44 ppm; 5.10 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.88: HB THR 107 + QD1 ILE 101 OK 88 90 100 97 4.5-5.3 10429/3.1=39...(17) HB3 SER 100 - QD1 ILE 101 far 14 97 15 - 4.7-6.3 HB2 SER 103 - QD1 ILE 101 far 0 97 0 - 6.7-7.5 HA VAL 63 - QD1 ILE 101 far 0 71 0 - 7.4-8.5 HA LEU 69 - QD1 ILE 101 far 0 100 0 - 9.2-9.6 Violated in 1 structures by 0.01 A. Peak 9180 from cnoeabs.peaks (2.03, 0.89, 13.44 ppm; 3.12 A): 2 out of 4 assignments used, quality = 0.94: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 1.9-2.5 2.3/9175=56, 2.3/9173=51...(43) HG3 PRO 98 + QD1 ILE 101 OK 57 57 100 100 3.1-3.7 2.3/9175=56, 2.3/9173=51...(41) QE MET 11 - QD1 ILE 101 far 0 68 0 - 8.1-10.6 HB2 GLU 90 - QD1 ILE 101 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9181 from cnoeabs.peaks (2.38, 0.89, 13.44 ppm; 4.15 A increased from 3.49 A): 2 out of 5 assignments used, quality = 1.00: HG3 MET 59 + QD1 ILE 101 OK 98 99 100 99 1.9-4.3 10576/8319=32, ~10132=30...(44) HG2 MET 59 + QD1 ILE 101 OK 74 100 75 99 2.1-5.1 ~10132=30, 9186/3.1=26...(46) HB ILE 91 - QD1 ILE 101 far 0 99 0 - 7.2-7.7 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 8.7-10.8 HG3 GLN 25 - QD1 ILE 101 far 0 81 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 9183 from cnoeabs.peaks (2.05, 1.23, 26.96 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 2.6-3.8 ~9175=44, 10534/3.0=43...(37) HG3 PRO 98 + HG12 ILE 101 OK 94 99 95 100 3.8-4.4 ~9175=44, ~9173=42...(37) HG2 GLU 122 - HD3 LYS 123 far 2 39 5 - 4.1-6.0 HB3 LYS 61 - HG12 ILE 101 far 0 73 0 - 7.4-8.0 HB3 GLN 62 - HG12 ILE 101 far 0 85 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9184 from cnoeabs.peaks (3.43, 1.23, 26.96 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 3.1-3.7 9175/2.1=100...(27) HA LEU 42 - HD3 LYS 123 far 0 57 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 9186 from cnoeabs.peaks (2.37, 0.88, 17.37 ppm; 5.24 A increased from 4.41 A): 2 out of 10 assignments used, quality = 1.00: HG2 MET 59 + QG2 ILE 101 OK 98 98 100 100 3.5-5.4 3.7/10140=75, ~10132=39...(38) HG3 MET 59 + QG2 ILE 101 OK 94 95 100 100 2.5-5.2 3.7/10140=75...(36) HG2 GLN 25 - QG2 ILE 56 poor 16 42 95 39 4.7-6.5 ~8254=25, 2.9/8875=10...(4) HG3 GLN 25 - QG2 ILE 56 poor 14 26 55 - 5.1-6.4 HG2 MET 59 - QG2 ILE 56 poor 14 45 30 - 4.7-7.7 HG3 MET 59 - QG2 ILE 56 poor 13 42 30 - 5.6-8.1 HB2 PRO 98 - QG2 ILE 101 far 10 65 15 - 5.7-6.4 HB ILE 91 - QG2 ILE 101 far 0 95 0 - 8.8-9.4 HG3 MET 11 - QG2 ILE 101 far 0 100 0 - 9.7-16.2 HG2 MET 46 - QG2 ILE 56 far 0 41 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9187 from cnoeabs.peaks (2.38, 4.21, 60.96 ppm; 4.97 A): 1 out of 8 assignments used, quality = 0.74: HG2 MET 46 + HA PHE 43 OK 74 75 100 99 2.5-3.4 3.0/971=52, 3.3/10486=44...(19) HG3 MET 59 - HA ILE 101 far 15 100 15 - 5.2-8.2 HB2 GLN 47 - HA PHE 43 poor 15 49 30 - 5.3-6.1 HG2 MET 46 - HA PHE 45 far 0 98 0 - 6.1-6.5 HG2 MET 59 - HA ILE 101 far 0 100 0 - 6.3-9.0 HB2 GLN 47 - HA PHE 45 far 0 70 0 - 6.6-7.0 HE2 LYS 123 - HA PHE 45 far 0 55 0 - 6.9-8.1 HE2 LYS 123 - HA PHE 43 far 0 37 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 9189 from cnoeabs.peaks (0.89, 4.21, 63.05 ppm; 4.31 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 101 + HA THR 102 OK 97 98 100 99 3.9-4.2 3343/3.0=67...(15) QD1 ILE 101 - HA THR 102 far 0 99 0 - 6.6-6.8 QD1 LEU 97 - HA THR 102 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 9190 from cnoeabs.peaks (0.88, 4.23, 69.08 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 101 + HB THR 102 OK 99 100 100 99 3.1-4.4 9191/2.1=78, 9189/3.0=66...(10) QD1 ILE 101 - HB THR 102 far 0 100 0 - 6.5-7.6 QD1 LEU 97 - HB THR 102 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 9191 from cnoeabs.peaks (0.88, 1.27, 22.25 ppm; 4.46 A increased from 4.20 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 101 + QG2 THR 102 OK 98 100 100 98 2.1-4.4 9190/2.1=70...(8) QD1 ILE 101 - QG2 THR 102 far 0 100 0 - 5.1-7.0 QD1 LEU 97 - QG2 THR 102 far 0 100 0 - 7.1-9.1 QD1 LEU 64 - QG2 THR 102 far 0 78 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 9194 from cnoeabs.peaks (1.15, 3.84, 54.97 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: QG2 THR 92 + HA ALA 104 OK 100 100 100 100 3.5-4.2 9197/2.1=94, 10084=76...(16) QD1 LEU 69 - HA MET 68 far 0 74 0 - 5.2-5.4 HB2 LEU 72 - HA MET 68 far 0 74 0 - 6.6-6.8 QD1 LEU 69 - HA ALA 104 far 0 92 0 - 6.9-7.4 QD1 LEU 26 - HA MET 68 far 0 48 0 - 7.9-8.6 HG LEU 64 - HA MET 68 far 0 77 0 - 8.8-9.1 QG2 THR 92 - HA MET 68 far 0 86 0 - 8.8-9.2 HG2 LYS 76 - HA MET 68 far 0 77 0 - 9.4-9.8 HG LEU 64 - HA ALA 104 far 0 95 0 - 9.5-10.3 Violated in 4 structures by 0.04 A. Peak 9195 from cnoeabs.peaks (0.88, 1.28, 18.55 ppm; 2.66 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + QB ALA 104 OK 97 99 100 98 2.6-3.0 10181=54, 2.1/9199=43...(24) QD1 ILE 101 + QB ALA 104 OK 95 97 100 97 1.8-2.7 10129=35, 3362/9199=34...(30) QD1 LEU 97 + QB ALA 104 OK 56 100 70 81 2.8-4.1 9130/9197=36...(16) QD2 LEU 97 - QB ALA 104 far 0 60 0 - 4.9-5.7 QD1 LEU 64 - QB ALA 104 far 0 90 0 - 6.2-6.8 QG2 ILE 83 - QB ALA 104 far 0 83 0 - 8.5-9.2 QG2 ILE 56 - QB ALA 104 far 0 97 0 - 9.3-10.1 QG2 ILE 136 - QB ALA 104 far 0 99 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 9196 from cnoeabs.peaks (0.74, 1.28, 18.55 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 108 + QB ALA 104 OK 99 100 100 99 2.7-3.2 10172=88, 9221/9222=35...(18) QD2 LEU 108 - QB ALA 104 far 14 92 15 - 2.4-4.3 QG2 VAL 73 - QB ALA 104 far 0 97 0 - 7.7-8.0 QD2 LEU 72 - QB ALA 104 far 0 90 0 - 8.9-9.5 QD1 LEU 72 - QB ALA 104 far 0 96 0 - 9.2-9.6 Violated in 2 structures by 0.01 A. Peak 9197 from cnoeabs.peaks (1.16, 1.28, 18.55 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.96: QG2 THR 92 + QB ALA 104 OK 96 100 100 97 2.2-2.5 10088=58, 9194/2.1=30...(20) HB3 LEU 108 - QB ALA 104 far 0 65 0 - 5.3-5.8 QD1 LEU 69 - QB ALA 104 far 0 99 0 - 5.9-6.3 HG LEU 64 - QB ALA 104 far 0 81 0 - 9.1-9.5 HB2 LEU 72 - QB ALA 104 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 9198 from cnoeabs.peaks (3.10, 1.28, 18.55 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 105 + QB ALA 104 OK 97 97 100 100 3.6-3.7 2.1/9222=84, 2.9/7227=84...(14) HB3 PHE 106 - QB ALA 104 far 0 71 0 - 5.8-6.7 HD2 ARG 145 - QB ALA 104 far 0 87 0 - 6.8-23.2 HD3 ARG 145 - QB ALA 104 far 0 85 0 - 7.9-22.9 HB3 ASN 96 - QB ALA 104 far 0 95 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 9199 from cnoeabs.peaks (1.90, 1.28, 18.55 ppm; 3.23 A): 1 out of 10 assignments used, quality = 1.00: HB ILE 101 + QB ALA 104 OK 100 100 100 100 1.7-1.8 10176=96, 2.1/10181=59...(25) HB3 ARG 89 - QB ALA 104 far 0 100 0 - 4.6-6.0 HB2 MET 59 - QB ALA 104 far 0 87 0 - 4.9-6.5 HB3 LYS 93 - QB ALA 104 far 0 97 0 - 7.3-7.8 HB2 LYS 86 - QB ALA 104 far 0 92 0 - 7.9-9.5 HB2 ARG 144 - QB ALA 104 far 0 60 0 - 8.2-19.2 HB3 GLN 111 - QB ALA 104 far 0 100 0 - 9.0-9.6 HG13 ILE 83 - QB ALA 104 far 0 95 0 - 9.3-10.7 QE MET 68 - QB ALA 104 far 0 99 0 - 9.4-9.9 HB2 GLN 62 - QB ALA 104 far 0 71 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 9200 from cnoeabs.peaks (1.99, 1.28, 18.55 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.93: QE MET 59 + QB ALA 104 OK 93 100 95 98 2.4-3.8 10405=63, 10402/2.1=54...(15) HB2 GLN 111 - QB ALA 104 far 0 98 0 - 7.9-8.5 HB3 GLU 90 - QB ALA 104 far 0 89 0 - 9.2-9.8 QE MET 113 - QB ALA 104 far 0 100 0 - 9.8-10.6 QE MET 11 - QB ALA 104 far 0 93 0 - 10.0-12.8 Violated in 1 structures by 0.03 A. Peak 9201 from cnoeabs.peaks (1.62, 1.28, 18.55 ppm; 4.15 A increased from 3.69 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 108 + QB ALA 104 OK 98 98 100 100 3.5-4.2 2.1/9196=92...(16) HB2 LEU 97 + QB ALA 104 OK 91 97 100 94 3.6-4.4 10128/9197=67...(13) HB3 LEU 64 - QB ALA 104 far 0 100 0 - 7.8-9.0 HD3 LYS 61 - QB ALA 104 far 0 76 0 - 9.0-12.1 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 9.3-10.3 HG2 ARG 144 - QB ALA 104 far 0 93 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 9202 from cnoeabs.peaks (2.38, 1.28, 18.55 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HG2 MET 59 + QB ALA 104 OK 100 100 100 100 3.9-6.8 3.4/9200=100, ~10402=88...(14) HG3 MET 59 + QB ALA 104 OK 99 99 100 100 4.1-5.9 3.4/9200=100, ~10402=88...(13) HB ILE 91 + QB ALA 104 OK 97 99 100 98 6.2-6.5 8968/9197=92...(3) Violated in 0 structures by 0.00 A. Peak 9203 from cnoeabs.peaks (4.01, 1.28, 18.55 ppm; 4.30 A increased from 3.82 A): 1 out of 5 assignments used, quality = 1.00: HB THR 107 + QB ALA 104 OK 100 100 100 100 4.0-4.3 3403/2.1=87...(15) HB2 SER 103 - QB ALA 104 far 0 100 0 - 5.3-5.5 HB3 SER 100 - QB ALA 104 far 0 100 0 - 5.7-6.4 HA LEU 69 - QB ALA 104 far 0 90 0 - 9.0-9.4 HA VAL 63 - QB ALA 104 far 0 96 0 - 9.9-10.8 Violated in 1 structures by 0.00 A. Peak 9204 from cnoeabs.peaks (4.23, 1.28, 18.55 ppm; 4.16 A increased from 3.69 A): 2 out of 5 assignments used, quality = 0.99: HB THR 92 + QB ALA 104 OK 97 97 100 100 3.8-4.3 2.1/9197=97...(16) HA ILE 101 + QB ALA 104 OK 81 81 100 100 3.9-4.1 3.0/9199=76...(25) HA THR 102 - QB ALA 104 far 0 85 0 - 4.9-5.7 HB THR 102 - QB ALA 104 far 0 100 0 - 6.0-6.9 HA LYS 93 - QB ALA 104 far 0 90 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 9205 from cnoeabs.peaks (4.48, 1.28, 18.55 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.80: HA SER 103 + QB ALA 104 OK 80 92 100 87 4.3-4.5 9209/7227=65...(5) Violated in 0 structures by 0.00 A. Peak 9210 from cnoeabs.peaks (7.50, 1.12, 17.85 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.92: HD1 TRP 88 + QB ALA 105 OK 92 96 100 96 1.8-2.3 8926=58, 3.9/9211=39...(13) Violated in 0 structures by 0.00 A. Peak 9211 from cnoeabs.peaks (3.30, 1.12, 17.85 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + QB ALA 105 OK 99 100 100 99 1.8-2.8 1.8/8927=53, 8928=50...(11) HD3 ARG 109 - QB ALA 105 far 0 100 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 9214 from cnoeabs.peaks (3.96, 1.12, 17.85 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: HA PHE 106 + QB ALA 105 OK 100 100 100 100 3.8-3.9 3.0/7237=93, 9232=83...(14) HA LYS 86 + QB ALA 105 OK 44 76 100 58 3.8-4.2 11698/11675=37...(4) HB3 SER 103 - QB ALA 105 far 0 99 0 - 5.3-6.8 HA3 GLY 143 - QB ALA 105 far 0 89 0 - 8.5-13.4 HA2 GLY 143 - QB ALA 105 far 0 78 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 9215 from cnoeabs.peaks (4.20, 1.12, 17.85 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.65: HA TRP 88 + QB ALA 105 OK 65 65 100 100 4.3-4.4 3.0/9211=85...(12) HA THR 102 - QB ALA 105 far 0 87 0 - 7.4-8.0 HA ILE 101 - QB ALA 105 far 0 90 0 - 8.0-8.3 HA LYS 85 - QB ALA 105 far 0 65 0 - 8.1-8.6 HA LYS 93 - QB ALA 105 far 0 81 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 9219 from cnoeabs.peaks (0.74, 3.11, 55.10 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HA ALA 105 OK 100 100 100 100 2.0-2.4 9260=90, 9221/2.1=80...(19) QD2 LEU 108 + HA ALA 105 OK 23 92 25 100 3.4-4.8 2.1/9260=66, ~9221=49...(16) QG2 VAL 73 - HA ALA 105 far 0 97 0 - 6.6-6.9 QD1 ILE 136 - HA ALA 105 far 0 97 0 - 9.2-10.0 QD1 LEU 72 - HA ALA 105 far 0 96 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 9220 from cnoeabs.peaks (0.90, 1.12, 17.85 ppm; 3.92 A): 0 out of 8 assignments used, quality = 0.00: QG2 ILE 101 - QB ALA 105 far 0 87 0 - 5.7-6.1 HB2 LEU 108 - QB ALA 105 far 0 63 0 - 5.9-6.3 QD1 LEU 97 - QB ALA 105 far 0 83 0 - 6.0-6.8 QD1 ILE 101 - QB ALA 105 far 0 92 0 - 6.0-6.6 QG2 ILE 136 - QB ALA 105 far 0 87 0 - 6.2-7.4 QG2 ILE 91 - QB ALA 105 far 0 68 0 - 6.6-6.8 QG2 VAL 80 - QB ALA 105 far 0 99 0 - 9.5-10.1 HB2 LEU 64 - QB ALA 105 far 0 87 0 - 9.5-10.2 Violated in 20 structures by 0.71 A. Peak 9221 from cnoeabs.peaks (0.76, 1.12, 17.85 ppm; 3.84 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 108 + QB ALA 105 OK 97 97 100 100 3.3-3.6 9260/2.1=62...(29) QD2 LEU 108 - QB ALA 105 far 3 68 5 - 4.4-5.6 QD1 LEU 79 - QB ALA 105 far 0 71 0 - 6.4-6.8 QG2 VAL 73 - QB ALA 105 far 0 100 0 - 6.6-6.9 QD1 ILE 136 - QB ALA 105 far 0 100 0 - 7.6-8.4 QD2 LEU 95 - QB ALA 105 far 0 81 0 - 8.2-8.7 QD1 LEU 72 - QB ALA 105 far 0 100 0 - 9.1-9.4 QD2 LEU 72 - QB ALA 105 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9222 from cnoeabs.peaks (1.28, 1.12, 17.85 ppm; 3.59 A increased from 3.19 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 104 + QB ALA 105 OK 100 100 100 100 3.4-3.5 7227/7229=73, 4.1=67...(12) HG12 ILE 83 - QB ALA 105 far 0 73 0 - 5.6-6.3 QG2 THR 99 - QB ALA 105 far 0 78 0 - 6.9-7.3 QG2 THR 102 - QB ALA 105 far 0 95 0 - 7.0-7.6 HG LEU 87 - QB ALA 105 far 0 83 0 - 7.3-7.6 HB3 LEU 97 - QB ALA 105 far 0 73 0 - 7.7-8.1 HG LEU 79 - QB ALA 105 far 0 65 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 9223 from cnoeabs.peaks (1.62, 3.11, 55.10 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 108 + HA ALA 105 OK 98 98 100 100 2.4-3.9 2.1/9260=92, 3.0/3414=81...(17) HB2 LEU 97 - HA ALA 105 far 0 97 0 - 8.0-8.6 HB2 LEU 87 - HA ALA 105 far 0 100 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 9228 from cnoeabs.peaks (2.96, 1.12, 17.85 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 106 + QB ALA 105 OK 97 97 100 100 3.9-4.4 7239/7237=87, 4.7=82...(7) HA VAL 82 - QB ALA 105 far 0 83 0 - 6.6-7.1 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 9.5-11.9 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 9.8-11.9 Violated in 1 structures by 0.00 A. Peak 9230 from cnoeabs.peaks (2.09, 7.14, 131.28 ppm; 5.46 A): 3 out of 5 assignments used, quality = 0.72: HG2 PRO 118 + QE PHE 45 OK 41 41 100 100 1.8-3.4 2.3/9426=89...(15) HG2 GLU 122 + QE PHE 45 OK 34 34 100 100 2.5-5.0 1.8/9445=92, 9444=87...(14) HD2 ARG 49 + QE PHE 45 OK 27 27 100 100 3.0-4.7 9827=60, ~10667=60...(13) HB VAL 53 - QE PHE 45 far 0 41 0 - 8.2-11.3 HB3 GLU 142 - QD PHE 106 far 0 99 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 9231 from cnoeabs.peaks (1.93, 7.14, 131.28 ppm; 6.80 A): 2 out of 7 assignments used, quality = 0.62: HB2 PRO 118 + QE PHE 45 OK 38 38 100 100 1.9-4.5 9426=93, 4.3/9427=89...(15) HB3 GLU 122 + QE PHE 45 OK 38 38 100 100 3.9-4.6 3.0/9445=97, 3.0/9444=96...(18) HB2 ARG 140 - QD PHE 106 lone 1 99 55 2 4.8-8.2 HB ILE 136 - QD PHE 106 far 0 83 0 - 7.4-8.8 HB2 LYS 86 - QD PHE 106 far 0 90 0 - 7.9-11.1 HB2 MET 59 - QD PHE 106 far 0 94 0 - 8.1-10.9 HG13 ILE 83 - QD PHE 106 far 0 87 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 9232 from cnoeabs.peaks (1.12, 3.96, 60.28 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HA PHE 106 OK 100 100 100 100 3.8-3.9 7237/3.0=97, 9228/3.0=79...(14) Violated in 0 structures by 0.00 A. Peak 9235 from cnoeabs.peaks (7.15, 3.71, 66.06 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 106 + HA THR 107 OK 98 98 100 100 3.3-4.2 7254/3.0=73, ~3445=50...(10) QE TYR 115 - HA THR 107 far 0 96 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 9236 from cnoeabs.peaks (7.13, 4.02, 68.28 ppm; 5.87 A increased from 5.22 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 106 + HB THR 107 OK 99 100 100 99 4.7-6.2 7254/3454=83...(5) QE TYR 115 - HB THR 107 far 0 76 0 - 9.3-10.0 Violated in 1 structures by 0.01 A. Peak 9241 from cnoeabs.peaks (1.03, 3.71, 66.06 ppm; 4.56 A increased from 4.29 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 110 + HA THR 107 OK 100 100 100 100 4.1-4.7 10240=94, 2.1/3452=85...(8) QD2 LEU 69 - HA THR 107 far 0 76 0 - 6.7-7.1 HG3 LYS 114 - HA THR 107 far 0 78 0 - 8.4-10.4 Violated in 1 structures by 0.01 A. Peak 9242 from cnoeabs.peaks (0.87, 3.71, 66.06 ppm; 6.80 A): 4 out of 8 assignments used, quality = 0.99: QG2 ILE 101 + HA THR 107 OK 94 95 100 99 5.6-5.8 ~9179=66, ~9179=66...(14) QD1 LEU 97 + HA THR 107 OK 71 97 100 73 6.7-7.4 9129/9250=35...(7) QD1 ILE 101 + HA THR 107 OK 54 90 60 99 7.0-7.8 9179/3.0=82, ~10429=36...(14) QD1 LEU 64 + HA THR 107 OK 24 97 25 100 6.9-8.0 ~10916=91, ~11375=86...(14) QG2 ILE 136 - HA THR 107 far 0 95 0 - 7.6-8.5 QG2 ILE 83 - HA THR 107 far 0 93 0 - 8.6-9.1 QD2 LEU 97 - HA THR 107 far 0 76 0 - 8.7-9.5 QG2 ILE 56 - HA THR 107 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 9243 from cnoeabs.peaks (0.89, 4.02, 68.28 ppm; 4.73 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 101 + HB THR 107 OK 98 98 100 100 3.5-3.9 9169/3403=78...(17) QD1 ILE 101 + HB THR 107 OK 97 99 100 98 4.5-5.3 9179=68, 3.1/10429=37...(17) QD1 LEU 97 + HB THR 107 OK 86 97 100 89 4.3-5.1 9129/9249=64...(9) HB2 LEU 64 - HB THR 107 far 0 65 0 - 6.1-6.8 QG2 ILE 56 - HB THR 107 far 0 68 0 - 8.4-9.4 QG2 ILE 136 - HB THR 107 far 0 98 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9244 from cnoeabs.peaks (0.74, 4.02, 68.28 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 107 OK 99 99 100 100 4.2-4.8 9196/9203=66...(21) QD2 LEU 108 + HB THR 107 OK 97 97 100 100 2.3-4.4 9246/2.1=68, 2.1/9248=61...(15) QG2 VAL 73 - HB THR 107 far 0 92 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9245 from cnoeabs.peaks (0.89, 1.22, 21.95 ppm; 4.29 A increased from 3.81 A): 4 out of 9 assignments used, quality = 1.00: QG2 ILE 101 + QG2 THR 107 OK 96 100 100 96 3.5-4.1 9169/11044=56...(17) QD1 LEU 97 + QG2 THR 107 OK 78 99 100 78 3.6-4.8 9129/9251=32...(13) QD1 ILE 101 + QG2 THR 107 OK 65 100 70 92 4.6-5.2 9179/2.1=56...(17) QD1 LEU 64 + QG2 THR 107 OK 51 65 80 97 4.1-5.3 2.1/10916=90...(12) QG2 ILE 56 - QG2 THR 107 far 0 81 0 - 5.6-6.5 QG1 VAL 63 - QG2 THR 107 far 0 83 0 - 8.0-9.0 QG1 VAL 53 - QG2 THR 107 far 0 85 0 - 8.2-9.3 QG2 ILE 136 - QG2 THR 107 far 0 100 0 - 8.3-9.0 QD2 LEU 29 - QG2 THR 107 far 0 63 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 9246 from cnoeabs.peaks (0.74, 1.22, 21.95 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 108 + QG2 THR 107 OK 90 92 100 97 3.0-3.9 2.1/9252=41...(16) QD1 LEU 108 + QG2 THR 107 OK 44 100 45 99 4.3-5.4 3509/7270=44...(17) QG2 VAL 73 - QG2 THR 107 far 0 97 0 - 7.1-8.0 QD1 ILE 136 - QG2 THR 107 far 0 97 0 - 9.4-9.9 QD2 LEU 72 - QG2 THR 107 far 0 90 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 9247 from cnoeabs.peaks (0.61, 1.22, 21.95 ppm; 5.35 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 64 + QG2 THR 107 OK 92 92 100 100 2.8-3.7 10916=88, 8372/9254=64...(18) QD1 ILE 56 - QG2 THR 107 far 0 85 0 - 6.9-9.0 QD2 LEU 79 - QG2 THR 107 far 0 100 0 - 7.9-8.7 QD1 LEU 132 - QG2 THR 107 far 0 60 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 9248 from cnoeabs.peaks (1.60, 4.02, 68.28 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 108 + HB THR 107 OK 99 99 100 100 3.0-3.7 ~9246=72, 9239/3454=59...(15) HB2 LEU 97 - HB THR 107 far 0 100 0 - 6.4-7.5 HB3 LEU 64 - HB THR 107 far 0 90 0 - 6.5-7.6 HG3 ARG 109 - HB THR 107 far 0 78 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 9249 from cnoeabs.peaks (1.99, 4.02, 68.28 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QE MET 59 + HB THR 107 OK 100 100 100 100 1.8-3.1 10401=95, 10406/2.1=85...(20) HB2 GLN 111 - HB THR 107 far 0 97 0 - 5.3-6.0 QE MET 113 - HB THR 107 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9250 from cnoeabs.peaks (1.98, 3.71, 66.06 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: QE MET 59 + HA THR 107 OK 100 100 100 100 4.1-5.1 10401/3.0=100...(17) HB2 GLN 111 + HA THR 107 OK 96 96 100 100 4.6-5.6 ~9254=62, ~10165=61...(16) QE MET 113 - HA THR 107 far 0 99 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 9251 from cnoeabs.peaks (1.98, 1.22, 21.95 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: QE MET 59 + QG2 THR 107 OK 99 100 100 100 1.9-3.1 10401/2.1=74, 10567=62...(23) HB2 GLN 111 + QG2 THR 107 OK 91 95 100 96 3.1-3.9 3.0/9254=48...(15) QE MET 113 - QG2 THR 107 far 0 99 0 - 7.2-8.0 HB ILE 56 - QG2 THR 107 far 0 60 0 - 7.9-9.2 HB VAL 63 - QG2 THR 107 far 0 99 0 - 8.2-9.4 QE MET 11 - QG2 THR 107 far 0 87 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 9252 from cnoeabs.peaks (1.60, 1.22, 21.95 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 108 + QG2 THR 107 OK 100 100 100 100 3.0-4.8 2.1/9246=92, 9248/2.1=64...(16) HB3 LEU 64 + QG2 THR 107 OK 91 97 100 94 4.2-5.3 3.1/10916=83, 2780=22...(12) HB2 LEU 97 - QG2 THR 107 far 0 100 0 - 5.5-7.1 HG3 ARG 109 - QG2 THR 107 far 0 65 0 - 8.1-8.5 HD3 LYS 61 - QG2 THR 107 far 0 96 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 9253 from cnoeabs.peaks (2.39, 1.22, 21.95 ppm; 4.70 A): 2 out of 5 assignments used, quality = 1.00: HG3 MET 59 + QG2 THR 107 OK 100 100 100 100 2.1-4.5 3.4/10567=49, ~10401=48...(21) HG2 MET 59 + QG2 THR 107 OK 99 100 100 100 1.8-4.4 3.4/10567=49, ~10401=48...(22) HB ILE 91 - QG2 THR 107 far 0 100 0 - 7.3-8.4 QE MET 46 - QG2 THR 107 far 0 60 0 - 9.0-10.0 HG2 GLN 25 - QG2 THR 107 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 9254 from cnoeabs.peaks (2.79, 1.22, 21.95 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 111 + QG2 THR 107 OK 99 99 100 100 1.9-4.0 1.8/10165=99...(18) HE2 LYS 114 - QG2 THR 107 poor 19 63 30 - 5.6-9.7 Violated in 0 structures by 0.00 A. Peak 9257 from cnoeabs.peaks (3.99, 0.73, 23.80 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.95: HA LEU 69 + QD2 LEU 108 OK 85 99 95 90 4.3-6.2 3.9/8477=69...(7) HB THR 107 + QD2 LEU 108 OK 65 65 100 100 2.3-4.4 2.1/9246=81, 4.7/3501=51...(16) HB2 SER 103 - QD2 LEU 108 far 0 78 0 - 6.1-7.9 HB3 SER 103 - QD2 LEU 108 far 0 65 0 - 7.2-9.1 HA MET 113 - QD2 LEU 108 far 0 98 0 - 8.7-10.2 HB3 SER 100 - QD2 LEU 108 far 0 78 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 9258 from cnoeabs.peaks (3.98, 0.75, 26.39 ppm; 4.02 A increased from 3.38 A): 1 out of 9 assignments used, quality = 0.62: HA3 GLY 94 + QD1 LEU 72 OK 62 63 100 98 3.8-4.1 11723/2.1=50, ~9053=43...(14) HA LEU 69 - QD1 LEU 108 far 0 85 0 - 5.1-5.7 HA GLU 75 - QD1 LEU 72 far 0 89 0 - 5.3-5.5 HA PHE 106 - QD1 LEU 108 far 0 83 0 - 5.6-5.9 HA LEU 69 - QD1 LEU 72 far 0 70 0 - 5.9-5.9 HA3 GLY 94 - QD1 LEU 108 far 0 78 0 - 7.4-7.7 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 7.6-8.5 HA ALA 60 - QD1 LEU 108 far 0 78 0 - 9.0-9.8 HA MET 113 - QD1 LEU 108 far 0 83 0 - 9.2-9.9 Violated in 2 structures by 0.01 A. Peak 9259 from cnoeabs.peaks (4.24, 0.75, 26.39 ppm; 4.33 A increased from 3.64 A): 1 out of 10 assignments used, quality = 1.00: HB THR 92 + QD1 LEU 108 OK 100 100 100 100 4.0-4.1 3.0/10167=72...(16) HB THR 99 - QD1 LEU 108 far 0 76 0 - 6.5-6.8 HA LYS 93 - QD1 LEU 72 far 0 57 0 - 6.8-7.0 HA LYS 93 - QD1 LEU 108 far 0 71 0 - 6.9-7.1 HA LEU 95 - QD1 LEU 72 far 0 47 0 - 7.3-7.6 HA LEU 95 - QD1 LEU 108 far 0 60 0 - 7.9-8.2 HB THR 92 - QD1 LEU 72 far 0 89 0 - 8.2-8.4 HA THR 102 - QD1 LEU 108 far 0 63 0 - 8.6-9.9 HB THR 99 - QD1 LEU 72 far 0 61 0 - 8.8-9.5 HB THR 102 - QD1 LEU 108 far 0 97 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 9260 from cnoeabs.peaks (3.10, 0.75, 26.39 ppm; 4.06 A): 1 out of 9 assignments used, quality = 0.97: HA ALA 105 + QD1 LEU 108 OK 97 97 100 100 2.0-2.4 2.1/9221=81, 9219=77...(19) HB3 PHE 106 - QD1 LEU 108 far 0 71 0 - 6.5-7.1 HA LEU 79 - QD1 LEU 108 far 0 68 0 - 7.0-7.8 HD2 ARG 109 - QD1 LEU 108 far 0 92 0 - 7.7-8.6 HA LEU 79 - QD1 LEU 72 far 0 54 0 - 8.8-9.1 HB3 ASN 96 - QD1 LEU 108 far 0 95 0 - 9.1-9.9 HA2 GLY 78 - QD1 LEU 72 far 0 72 0 - 9.4-9.7 HB3 ASN 96 - QD1 LEU 72 far 0 80 0 - 10.0-10.6 HA ALA 105 - QD1 LEU 72 far 0 82 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 9263 from cnoeabs.peaks (3.10, 0.73, 23.80 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 105 + QD2 LEU 108 OK 97 97 100 100 3.4-4.8 9260/2.1=93, ~9221=73...(16) HB3 PHE 106 - QD2 LEU 108 far 0 71 0 - 6.9-8.6 HB3 ASN 96 - QD2 LEU 108 far 0 95 0 - 7.6-8.7 HA LEU 79 - QD2 LEU 108 far 0 68 0 - 7.9-9.0 HD2 ARG 109 - QD2 LEU 108 far 0 92 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 9265 from cnoeabs.peaks (2.38, 0.73, 23.80 ppm; 6.18 A): 3 out of 6 assignments used, quality = 1.00: HG2 MET 59 + QD2 LEU 108 OK 99 99 100 100 3.2-5.2 3.4/10170=99...(17) HG3 MET 59 + QD2 LEU 108 OK 97 97 100 100 3.0-5.5 3.4/10170=99...(18) HB ILE 91 + QD2 LEU 108 OK 97 97 100 100 2.8-4.3 ~10173=79...(15) HB2 PRO 98 - QD2 LEU 108 far 0 57 0 - 8.2-9.4 HG3 GLN 25 - QD2 LEU 108 far 0 73 0 - 9.2-10.7 HG2 GLN 25 - QD2 LEU 108 far 0 97 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 9266 from cnoeabs.peaks (4.18, 0.73, 23.80 ppm; 5.13 A increased from 4.56 A): 2 out of 4 assignments used, quality = 0.99: HA TRP 88 + QD2 LEU 108 OK 97 97 100 100 4.9-5.6 10168/2.1=85...(18) HA LEU 64 + QD2 LEU 108 OK 51 98 100 52 4.8-5.7 9878=28, 11023/10170=24...(4) HA PHE 67 - QD2 LEU 108 far 0 93 0 - 8.9-10.8 HG1 THR 74 - QD2 LEU 108 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 9267 from cnoeabs.peaks (6.84, 3.61, 60.23 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 88 + HA ARG 109 OK 93 93 100 100 1.4-1.9 2.5/9268=68...(23) Violated in 0 structures by 0.00 A. Peak 9268 from cnoeabs.peaks (6.42, 3.61, 60.23 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 88 + HA ARG 109 OK 98 99 100 100 2.8-3.4 2.5/9267=69...(16) Violated in 0 structures by 0.00 A. Peak 9271 from cnoeabs.peaks (0.77, 3.61, 60.23 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 79 + HA ARG 109 OK 96 98 100 98 2.0-3.0 8720/9267=46...(19) QG2 VAL 73 - HA ARG 109 far 0 89 0 - 4.6-5.3 QD1 LEU 108 - HA ARG 109 far 0 68 0 - 4.9-5.4 QD1 ILE 136 - HA ARG 109 far 0 90 0 - 5.5-6.0 QG1 VAL 80 - HA ARG 109 far 0 73 0 - 7.7-8.5 QD2 LEU 95 - HA ARG 109 far 0 100 0 - 8.5-9.4 QG2 THR 74 - HA ARG 109 far 0 97 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9272 from cnoeabs.peaks (0.65, 3.61, 60.23 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.82: QD1 ILE 83 + HA ARG 109 OK 82 83 100 100 3.6-4.2 9274/3524=50...(17) QD2 LEU 64 - HA ARG 109 far 0 76 0 - 6.5-7.0 HB3 LEU 116 - HA ARG 109 far 0 73 0 - 8.5-9.6 QD1 LEU 126 - HA ARG 109 far 0 89 0 - 9.5-10.2 QD2 LEU 66 - HA ARG 109 far 0 93 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9273 from cnoeabs.peaks (0.66, 1.38, 29.64 ppm; 5.45 A): 2 out of 4 assignments used, quality = 0.99: QD1 ILE 83 + HB2 ARG 109 OK 98 98 100 100 3.9-5.1 10030/3.6=83...(18) QD1 ILE 83 + HB VAL 82 OK 54 54 100 100 3.9-4.7 2.1/11115=90...(21) QD1 LEU 126 - HB VAL 82 far 0 29 0 - 6.9-7.3 HB3 LEU 116 - HB VAL 82 far 0 50 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 9274 from cnoeabs.peaks (0.67, 3.30, 43.65 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 83 + HD3 ARG 109 OK 100 100 100 100 1.9-4.0 10009=100, 10008/1.8=41...(24) HB3 LEU 116 - HD3 ARG 109 far 0 100 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 9275 from cnoeabs.peaks (0.76, 3.30, 43.65 ppm; 4.45 A increased from 4.19 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 136 + HD3 ARG 109 OK 100 100 100 100 2.3-4.3 9668=100, 9669/1.8=95...(28) QD1 LEU 79 + HD3 ARG 109 OK 74 76 100 98 2.7-4.7 9271/3524=49...(28) QG2 VAL 73 - HD3 ARG 109 far 0 100 0 - 6.6-8.0 QD1 LEU 108 - HD3 ARG 109 far 0 96 0 - 7.3-8.4 QD2 LEU 108 - HD3 ARG 109 far 0 63 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 9276 from cnoeabs.peaks (3.94, 3.61, 60.23 ppm; 5.93 A increased from 5.58 A): 1 out of 2 assignments used, quality = 0.90: HA PHE 106 + HA ARG 109 OK 90 90 100 100 5.6-5.9 7281/2.9=86...(10) HA LYS 86 - HA ARG 109 far 0 97 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 9277 from cnoeabs.peaks (7.36, 3.81, 66.23 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.89: H ARG 109 + HA THR 110 OK 69 96 75 97 5.4-5.5 7305/3.0=84...(6) H LYS 114 + HA THR 110 OK 62 63 100 99 3.7-4.7 3.0/7374=78, 4.7/3591=61...(13) Violated in 0 structures by 0.00 A. Peak 9278 from cnoeabs.peaks (7.29, 1.03, 21.21 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 106 - QG2 THR 110 lone 4 100 25 15 3.8-5.1 4833=15 QD TYR 115 - QG2 THR 110 far 0 83 0 - 4.7-7.0 Violated in 20 structures by 0.70 A. Peak 9279 from cnoeabs.peaks (1.57, 3.81, 66.23 ppm; 5.79 A increased from 4.88 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 109 + HA THR 110 OK 99 100 100 100 5.0-6.2 3.0/11127=67, ~7308=64...(12) HG2 ARG 109 + HA THR 110 OK 97 97 100 100 4.9-6.3 9336/9337=96...(13) HB2 LEU 79 - HA THR 110 far 0 78 0 - 7.8-9.7 HB3 LEU 79 - HA THR 110 far 0 73 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 9280 from cnoeabs.peaks (2.00, 3.81, 66.23 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.99: QE MET 113 + HA THR 110 OK 99 99 100 100 2.0-3.2 9337=98, 9333/3600=81...(14) HB2 GLN 111 - HA THR 110 far 0 100 0 - 5.7-6.0 QE MET 59 - HA THR 110 far 0 97 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 9281 from cnoeabs.peaks (2.76, 3.81, 66.23 ppm; 5.82 A increased from 5.17 A): 3 out of 3 assignments used, quality = 0.98: HG3 MET 113 + HA THR 110 OK 90 90 100 100 2.5-5.9 3.3/9337=99, 3.0/3591=97...(18) HG3 GLN 111 + HA THR 110 OK 69 92 75 100 5.4-7.2 ~9284=59, 7362/7356=51...(14) HE2 LYS 114 + HA THR 110 OK 35 99 35 100 3.9-8.1 ~9290=58, ~10638=58...(16) Violated in 0 structures by 0.00 A. Peak 9283 from cnoeabs.peaks (2.76, 4.11, 68.41 ppm; 6.07 A): 2 out of 3 assignments used, quality = 0.96: HG3 GLN 111 + HB THR 110 OK 93 93 100 100 3.0-5.7 1.8/9284=94, 4.7/3598=78...(14) HE2 LYS 114 + HB THR 110 OK 35 99 35 100 3.0-8.6 ~9290=77, ~10638=76...(17) HG3 MET 113 - HB THR 110 far 9 89 10 - 4.9-8.7 Violated in 0 structures by 0.00 A. Peak 9284 from cnoeabs.peaks (2.12, 4.11, 68.41 ppm; 5.46 A increased from 5.14 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLN 111 + HB THR 110 OK 99 99 100 100 3.5-5.3 4.7/3598=66...(13) Violated in 0 structures by 0.00 A. Peak 9285 from cnoeabs.peaks (1.99, 4.11, 68.41 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: QE MET 113 + HB THR 110 OK 100 100 100 100 4.5-5.7 9333/2.1=100...(10) HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.3-5.1 3.9/3598=74, 3.0/9284=67...(18) QE MET 59 - HB THR 110 far 0 100 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 9286 from cnoeabs.peaks (1.20, 4.11, 68.41 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.88: QG2 THR 107 + HB THR 110 OK 88 89 100 99 3.8-4.5 3.2/3452=71, ~10177=40...(11) HB3 LEU 108 - HB THR 110 far 0 89 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 9287 from cnoeabs.peaks (2.76, 1.03, 21.21 ppm; 5.01 A increased from 4.22 A): 2 out of 4 assignments used, quality = 0.99: HG3 GLN 111 + QG2 THR 110 OK 92 92 100 100 3.0-5.1 3.5/9294=72...(19) HE2 LYS 114 + QG2 THR 110 OK 89 99 90 100 2.5-5.8 3.0/9290=85...(18) HG3 MET 113 - QG2 THR 110 far 9 90 10 - 3.3-6.7 HB2 ASN 54 - QG2 THR 110 far 0 92 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 9288 from cnoeabs.peaks (1.98, 1.03, 21.21 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.99: QE MET 113 + QG2 THR 110 OK 98 98 100 100 3.5-4.1 9333=93, 9337/3600=82...(13) HB2 GLN 111 + QG2 THR 110 OK 60 93 65 99 4.2-6.1 3.9/3603=55, 2.9/9293=52...(16) QE MET 59 - QG2 THR 110 far 0 99 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 9289 from cnoeabs.peaks (1.67, 1.03, 21.21 ppm; 4.89 A increased from 4.60 A): 1 out of 5 assignments used, quality = 0.82: HB2 LYS 114 + QG2 THR 110 OK 82 83 100 100 3.7-4.9 3.6/9290=74...(14) HG13 ILE 136 - QG2 THR 110 far 0 89 0 - 5.6-7.1 HB2 PRO 57 - QG2 THR 110 far 0 81 0 - 5.7-7.7 HG2 ARG 140 - QG2 THR 110 far 0 90 0 - 7.9-9.9 HB2 ARG 145 - QG2 THR 110 far 0 100 0 - 8.2-23.2 Violated in 1 structures by 0.00 A. Peak 9290 from cnoeabs.peaks (1.41, 1.03, 21.21 ppm; 4.13 A increased from 3.89 A): 1 out of 5 assignments used, quality = 0.99: HD2 LYS 114 + QG2 THR 110 OK 99 100 100 99 1.9-4.2 1.8/10638=80...(17) HB2 ARG 109 - QG2 THR 110 poor 17 68 25 - 4.3-6.7 HG LEU 132 - QG2 THR 110 far 0 60 0 - 7.6-8.9 HG LEU 116 - QG2 THR 110 far 0 100 0 - 7.8-9.3 HB2 LEU 69 - QG2 THR 110 far 0 76 0 - 9.6-10.9 Violated in 1 structures by 0.00 A. Peak 9291 from cnoeabs.peaks (2.20, 1.03, 21.21 ppm; 4.70 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.97: HB2 MET 113 + QG2 THR 110 OK 97 97 100 100 4.1-4.7 3724/9333=88...(13) HB3 PRO 57 - QG2 THR 110 poor 6 81 30 26 5.0-7.0 9350/9355=8, 10705/4.4=8...(5) Violated in 1 structures by 0.00 A. Peak 9292 from cnoeabs.peaks (4.64, 3.81, 66.23 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: HG1 THR 110 + HA THR 110 OK 100 100 100 100 2.4-3.9 4.0=100 HA GLN 111 + HA THR 110 OK 100 100 100 100 4.8-4.9 5.0=93, 9293/3600=60...(15) Violated in 0 structures by 0.00 A. Peak 9293 from cnoeabs.peaks (4.64, 1.03, 21.21 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: HG1 THR 110 + QG2 THR 110 OK 100 100 100 100 1.9-2.7 3.0=100 HA GLN 111 + QG2 THR 110 OK 75 100 75 99 2.8-4.7 2.9/3603=58, 5.0/3600=38...(24) Violated in 0 structures by 0.00 A. Peak 9294 from cnoeabs.peaks (6.65, 1.03, 21.21 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.93: HE22 GLN 111 + QG2 THR 110 OK 93 99 100 94 1.9-4.3 1.7/10242=76...(8) Violated in 0 structures by 0.00 A. Peak 9300 from cnoeabs.peaks (1.40, 3.91, 62.06 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 116 + HA TYR 112 OK 100 100 100 100 2.2-3.5 2.1/10223=85...(17) HB2 LEU 69 + HA TYR 112 OK 24 83 30 99 4.6-5.4 3.2/11536=45...(18) HD2 LYS 114 - HA TYR 112 far 0 100 0 - 6.9-8.9 HB2 ARG 109 - HA TYR 112 far 0 76 0 - 7.8-8.5 HG12 ILE 91 - HA TYR 112 far 0 78 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9301 from cnoeabs.peaks (1.00, 3.91, 62.06 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 69 + HA TYR 112 OK 92 100 100 92 2.3-3.0 9297/2.9=44, 8459/3.7=36...(19) QD1 LEU 116 + HA TYR 112 OK 89 92 100 97 2.5-3.7 10223=53, 10694/2.9=33...(16) QD2 LEU 116 - HA TYR 112 far 5 100 5 - 3.7-4.8 QG2 THR 110 - HA TYR 112 far 0 63 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 9302 from cnoeabs.peaks (0.76, 3.91, 62.06 ppm; 5.07 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 73 + HA TYR 112 OK 99 100 100 100 5.0-5.4 8553/3.7=81...(11) QD1 LEU 79 + HA TYR 112 OK 80 81 100 100 4.8-5.2 9316/3.6=59, 8719/3.7=58...(15) QD1 LEU 108 - HA TYR 112 far 0 93 0 - 7.0-7.7 QD2 LEU 95 - HA TYR 112 far 0 89 0 - 7.2-7.8 QG2 THR 74 - HA TYR 112 far 0 76 0 - 7.6-8.4 QD1 ILE 136 - HA TYR 112 far 0 100 0 - 9.2-9.8 QD2 LEU 72 - HA TYR 112 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9303 from cnoeabs.peaks (0.65, 3.91, 62.06 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.90: QD2 LEU 64 + HA TYR 112 OK 68 81 100 84 3.4-4.6 9299/2.9=62...(6) HB3 LEU 116 + HA TYR 112 OK 68 68 100 100 4.4-4.9 3.1/10223=69...(15) QD2 LEU 66 - HA TYR 112 far 5 90 5 - 4.9-6.0 QD2 LEU 39 - HA TYR 112 far 0 92 0 - 7.2-7.7 QD1 ILE 83 - HA TYR 112 far 0 78 0 - 7.4-7.9 QD1 LEU 126 - HA TYR 112 far 0 92 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (1.00, 3.25, 38.88 ppm; 5.02 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 69 + HB2 TYR 112 OK 100 100 100 100 1.7-2.2 8459/2.7=91...(19) QD1 LEU 116 + HB2 TYR 112 OK 92 92 100 100 3.0-4.2 9398/2.7=81...(22) QD2 LEU 116 - HB2 TYR 112 poor 20 100 20 - 5.2-6.2 QG2 THR 110 - HB2 TYR 112 far 0 63 0 - 6.4-7.3 HG12 ILE 136 - HB2 TYR 112 far 0 93 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (0.98, 3.41, 38.88 ppm; 5.61 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 112 OK 99 99 100 100 4.1-5.2 10694/1.8=99...(20) QD2 LEU 69 + HB3 TYR 112 OK 68 68 100 100 3.2-3.8 9297/7367=82, ~8457=75...(19) QD2 LEU 116 - HB3 TYR 112 far 4 71 5 - 6.0-6.7 HG12 ILE 136 - HB3 TYR 112 far 0 99 0 - 8.0-8.6 QG2 THR 51 - HB3 TYR 112 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 9306 from cnoeabs.peaks (0.99, 6.93, 133.83 ppm; 4.78 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + QD TYR 112 OK 100 100 100 100 1.9-2.6 9398=90, 9397/2.2=88...(18) QD2 LEU 116 + QD TYR 112 OK 83 83 100 100 4.5-4.8 2.1/9398=85, 9402=63...(18) QD2 LEU 69 + QD TYR 112 OK 81 81 100 100 1.9-2.8 2.1/8457=94, 2.1/4709=74...(14) QD1 LEU 29 - QD TYR 112 far 0 65 0 - 7.3-8.3 HG12 ILE 136 - QD TYR 112 far 0 100 0 - 7.7-8.7 QG2 THR 51 - QD TYR 112 far 0 60 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9307 from cnoeabs.peaks (0.76, 6.93, 133.83 ppm; 5.54 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD TYR 112 OK 99 99 100 100 2.3-2.9 2.1/8551=99, 8553=98...(21) QD1 LEU 79 + QD TYR 112 OK 87 87 100 100 1.8-2.9 2.1/8717=96, 9978=77...(22) QG2 THR 74 + QD TYR 112 OK 68 83 100 82 5.3-5.9 9948/8551=42...(6) QD2 LEU 95 + QD TYR 112 OK 65 93 100 69 5.4-5.7 2143/8457=34...(5) QD1 LEU 108 + QD TYR 112 OK 41 89 100 46 5.6-6.0 3512/8457=21...(6) QD1 ILE 136 - QD TYR 112 far 0 99 0 - 6.5-7.0 QD2 LEU 72 - QD TYR 112 far 0 100 0 - 7.0-7.5 QD1 LEU 72 - QD TYR 112 far 0 99 0 - 8.0-8.5 QD2 LEU 126 - QD TYR 112 far 0 65 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9308 from cnoeabs.peaks (0.62, 6.93, 133.83 ppm; 5.55 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + QD TYR 112 OK 100 100 100 100 1.7-2.1 8717=96, 2.1/9978=95...(22) QD2 LEU 64 + QD TYR 112 OK 94 95 100 100 4.5-5.1 8478/8459=93...(5) QD1 LEU 126 - QD TYR 112 far 0 85 0 - 6.5-7.2 QD1 ILE 56 - QD TYR 112 far 0 81 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 9309 from cnoeabs.peaks (6.92, 4.00, 60.14 ppm; 5.80 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + HA MET 113 OK 100 100 100 100 2.5-3.1 7381/3.0=92...(10) Violated in 0 structures by 0.00 A. Peak 9310 from cnoeabs.peaks (7.14, 1.99, 15.64 ppm; 4.94 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 117 + QE MET 113 OK 99 100 100 99 4.5-5.0 2.2/10189=75...(7) QD PHE 106 - QE MET 113 far 0 100 0 - 6.3-7.3 QE TYR 115 - QE MET 113 far 0 87 0 - 7.4-8.5 Violated in 1 structures by 0.00 A. Peak 9318 from cnoeabs.peaks (0.78, 4.00, 60.14 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HA MET 113 OK 99 99 100 100 3.5-4.7 2.1/9319=100...(22) QD1 ILE 136 + HA MET 113 OK 85 85 100 100 5.9-7.0 9331/3723=96...(7) QG2 VAL 73 + HA MET 113 OK 67 83 100 80 6.3-7.0 8553/9309=66...(3) QG2 THR 74 - HA MET 113 far 0 99 0 - 8.0-8.7 QG1 VAL 80 - HA MET 113 far 0 81 0 - 8.4-9.4 QD1 LEU 108 - HA MET 113 far 0 60 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 9319 from cnoeabs.peaks (0.62, 4.00, 60.14 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + HA MET 113 OK 100 100 100 100 1.9-2.8 8729=99, 9317/3.0=69...(19) QD2 LEU 64 - HA MET 113 far 0 95 0 - 7.3-8.3 QD1 LEU 126 - HA MET 113 far 0 85 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 9320 from cnoeabs.peaks (0.42, 4.00, 60.14 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.92: HG2 LYS 114 + HA MET 113 OK 71 73 100 97 5.0-6.3 7406/3.6=73, ~9313=69...(6) QD2 LEU 132 + HA MET 113 OK 71 71 100 100 3.6-4.4 9324/3.0=91, 9325/3.7=78...(17) QG2 VAL 82 - HA MET 113 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 9321 from cnoeabs.peaks (0.60, 2.19, 33.22 ppm; 5.88 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 132 + HB2 MET 113 OK 92 92 100 100 3.6-5.6 2.1/10301=98...(21) QD2 LEU 79 + HB2 MET 113 OK 89 89 100 100 2.0-3.9 9323/1.8=80, 8725/3.0=79...(21) QD1 LEU 66 - HB2 MET 113 far 0 68 0 - 7.1-8.0 QD2 LEU 64 - HB2 MET 113 far 0 60 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 9322 from cnoeabs.peaks (0.41, 2.19, 33.22 ppm; 6.33 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 132 + HB2 MET 113 OK 95 95 100 100 3.5-4.6 9324/1.8=100...(18) QG2 VAL 82 - HB2 MET 113 far 0 97 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 9323 from cnoeabs.peaks (0.62, 2.27, 33.22 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 79 + HB3 MET 113 OK 100 100 100 100 1.9-4.0 8725/3.0=66, 8729/3.0=63...(22) QD2 LEU 64 - HG2 GLN 62 far 0 49 0 - 7.2-8.1 QD2 LEU 64 - HB3 MET 113 far 0 95 0 - 7.8-9.2 QD1 ILE 56 - HG2 GLN 62 far 0 39 0 - 8.4-9.5 QD1 LEU 126 - HB3 MET 113 far 0 85 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9324 from cnoeabs.peaks (0.41, 2.27, 33.22 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 132 + HB3 MET 113 OK 93 93 100 100 2.2-4.4 10301/1.8=75...(18) QG2 VAL 82 - HB3 MET 113 far 0 97 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.41, 2.25, 32.48 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + HG2 MET 113 OK 98 98 100 100 1.8-4.0 9328/1.8=76, 9330/3.3=74...(26) QG2 VAL 82 - HG2 MET 113 far 0 92 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 9326 from cnoeabs.peaks (0.62, 2.25, 32.48 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + HG2 MET 113 OK 100 100 100 100 1.7-4.0 8725/1.8=71, 8734=54...(18) QD2 LEU 64 - HG2 MET 113 far 0 95 0 - 7.9-10.1 QD1 LEU 126 - HG2 MET 113 far 0 85 0 - 8.6-11.0 Violated in 2 structures by 0.00 A. Peak 9327 from cnoeabs.peaks (0.61, 2.75, 32.48 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + HG3 MET 113 OK 99 99 100 100 1.7-4.0 8725=71, 9326/1.8=67...(15) QD1 LEU 132 + HG3 MET 113 OK 61 68 90 100 2.6-5.2 2.1/9328=58, ~9325=40...(25) QD2 LEU 64 - HG3 MET 113 far 0 87 0 - 7.9-9.9 QD1 LEU 126 - HG3 MET 113 far 0 73 0 - 8.7-11.5 Violated in 2 structures by 0.02 A. Peak 9328 from cnoeabs.peaks (0.41, 2.75, 32.48 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + HG3 MET 113 OK 98 98 100 100 1.9-4.3 9325/1.8=77, 9575=76...(26) QG2 VAL 82 - HG3 MET 113 far 0 92 0 - 7.3-10.6 Violated in 2 structures by 0.02 A. Peak 9329 from cnoeabs.peaks (0.60, 1.99, 15.64 ppm; 3.28 A increased from 3.09 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 132 + QE MET 113 OK 92 92 100 100 1.9-3.4 2.1/9330=74...(24) QD2 LEU 79 + QE MET 113 OK 78 89 90 98 2.3-3.9 8738/9330=42...(21) QD2 LEU 64 - QE MET 113 far 0 60 0 - 7.6-8.3 QD1 LEU 66 - QE MET 113 far 0 68 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 9330 from cnoeabs.peaks (0.40, 1.99, 15.64 ppm; 2.90 A increased from 2.58 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QE MET 113 OK 100 100 100 100 2.2-3.1 9577=83, 2.1/9329=50...(20) QG2 VAL 82 - QE MET 113 far 0 78 0 - 7.6-8.7 Violated in 3 structures by 0.02 A. Peak 9331 from cnoeabs.peaks (0.77, 1.99, 15.64 ppm; 2.81 A increased from 2.50 A): 1 out of 5 assignments used, quality = 0.97: QD1 ILE 136 + QE MET 113 OK 97 97 100 100 2.1-2.8 10466=96, 3.0/9332=40...(15) QD1 LEU 79 - QE MET 113 far 14 92 15 - 3.1-4.6 QG2 VAL 73 - QE MET 113 far 0 97 0 - 6.8-7.7 QD1 LEU 108 - QE MET 113 far 0 83 0 - 7.8-8.6 QG2 THR 74 - QE MET 113 far 0 89 0 - 9.0-10.1 Violated in 2 structures by 0.00 A. Peak 9332 from cnoeabs.peaks (0.88, 1.99, 15.64 ppm; 3.91 A increased from 3.29 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 136 + QE MET 113 OK 100 100 100 100 3.1-4.0 11044=93, 3.0/10466=77...(14) QG2 ILE 83 - QE MET 113 far 6 60 10 - 4.3-5.2 QG2 VAL 80 - QE MET 113 far 0 98 0 - 4.8-5.9 QD1 LEU 64 - QE MET 113 far 0 71 0 - 8.9-9.6 QD1 LEU 97 - QE MET 113 far 0 100 0 - 10.0-10.8 Violated in 1 structures by 0.00 A. Peak 9333 from cnoeabs.peaks (1.01, 1.99, 15.64 ppm; 4.14 A increased from 3.68 A): 2 out of 6 assignments used, quality = 0.96: QG2 THR 110 + QE MET 113 OK 81 83 100 98 3.5-4.1 3.2/9337=76, 9288=44...(12) HG12 ILE 136 + QE MET 113 OK 78 78 100 100 3.4-4.2 2.1/10466=97...(12) QD2 LEU 69 - QE MET 113 far 0 100 0 - 6.9-7.6 HB2 LEU 116 - QE MET 113 far 0 71 0 - 7.2-8.3 QD1 LEU 116 - QE MET 113 far 0 76 0 - 7.5-8.5 QD2 LEU 116 - QE MET 113 far 0 100 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 9334 from cnoeabs.peaks (1.37, 1.99, 15.64 ppm; 3.88 A increased from 3.65 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 132 + QE MET 113 OK 98 98 100 100 3.1-3.9 2.1/9330=90, 2.1/9329=81...(22) HB2 ARG 109 + QE MET 113 OK 50 96 55 95 3.5-5.2 2.8/9336=71, 3.6/9338=52...(7) HB VAL 82 - QE MET 113 far 0 100 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 9335 from cnoeabs.peaks (1.26, 1.99, 15.64 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 132 + QE MET 113 OK 100 100 100 100 4.6-5.9 3.2/9329=100...(17) QB ALA 104 - QE MET 113 far 0 71 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 9336 from cnoeabs.peaks (1.56, 1.99, 15.64 ppm; 4.40 A increased from 4.15 A): 2 out of 3 assignments used, quality = 0.99: HG2 ARG 109 + QE MET 113 OK 92 100 95 96 3.3-5.1 3.0/9338=73, 2.8/9334=25...(13) HG3 ARG 109 + QE MET 113 OK 83 90 100 92 3.8-5.0 3.0/9338=73, 2.8/9334=25...(7) HB3 LEU 79 - QE MET 113 far 0 95 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 9337 from cnoeabs.peaks (3.82, 1.99, 15.64 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.96: HA THR 110 + QE MET 113 OK 96 97 100 98 2.0-3.2 9280=61, 3600/9333=56...(14) HA GLN 133 - QE MET 113 far 0 97 0 - 4.2-4.7 HD2 PRO 118 - QE MET 113 far 0 99 0 - 7.4-8.6 HB2 SER 127 - QE MET 113 far 0 83 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 9338 from cnoeabs.peaks (3.10, 1.99, 15.64 ppm; 6.25 A): 1 out of 6 assignments used, quality = 0.98: HD2 ARG 109 + QE MET 113 OK 98 98 100 100 1.8-3.1 3.0/9336=100...(15) HA LEU 79 - QE MET 113 poor 19 83 25 91 6.2-7.8 3.8/8735=78...(5) HB3 PHE 106 - QE MET 113 far 0 85 0 - 7.8-9.1 HA ALA 105 - QE MET 113 far 0 100 0 - 8.7-9.6 HA2 GLY 78 - QE MET 113 far 0 73 0 - 9.1-10.7 HD3 ARG 145 - QE MET 113 far 0 95 0 - 9.7-23.4 Violated in 0 structures by 0.00 A. Peak 9339 from cnoeabs.peaks (4.66, 1.41, 29.25 ppm; 4.96 A increased from 4.67 A): 2 out of 2 assignments used, quality = 0.93: HA GLN 111 + HD2 LYS 114 OK 90 90 100 100 2.2-4.9 3753/3.6=63...(16) HG1 THR 110 + HD2 LYS 114 OK 27 90 30 99 4.3-7.8 3.0/9290=81, ~10638=58...(16) Violated in 0 structures by 0.00 A. Peak 9340 from cnoeabs.peaks (4.65, 1.49, 29.25 ppm; 5.05 A increased from 4.75 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 111 + HD3 LYS 114 OK 100 100 100 100 3.2-5.2 3741/3.6=73, 3615/3.6=72...(16) HG1 THR 110 + HD3 LYS 114 OK 55 100 55 100 4.1-7.4 3.0/10638=84, ~9290=61...(17) HA ARG 124 - HB2 GLU 122 far 0 30 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 9341 from cnoeabs.peaks (7.15, 1.49, 29.25 ppm; 4.97 A increased from 4.19 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 115 + HD3 LYS 114 OK 100 100 100 100 4.2-4.8 10206/1.8=89...(25) QD TYR 117 - HD3 LYS 114 far 0 99 0 - 6.9-9.2 QD PHE 106 - HD3 LYS 114 far 0 90 0 - 8.1-10.0 QD TYR 117 - HB2 GLU 122 far 0 58 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 9342 from cnoeabs.peaks (7.17, 1.41, 29.25 ppm; 4.16 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 115 + HD2 LYS 114 OK 97 97 100 100 3.1-4.6 8139/3826=56...(23) QD TYR 117 - HD2 LYS 114 far 0 73 0 - 7.1-9.3 Violated in 2 structures by 0.03 A. Peak 9343 from cnoeabs.peaks (4.66, 7.16, 118.50 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.91: HA GLN 111 + QE TYR 115 OK 91 91 100 100 2.8-4.0 10179=88, 10178/2.2=75...(15) HG1 THR 110 - QE TYR 115 far 0 91 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 9344 from cnoeabs.peaks (4.52, 7.16, 118.50 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.99: HA TYR 115 + QE TYR 115 OK 99 99 100 100 4.6-4.9 3835/2.2=100, 5.7=97...(12) Violated in 0 structures by 0.00 A. Peak 9345 from cnoeabs.peaks (4.05, 7.16, 118.50 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.70: HA VAL 53 + QE TYR 115 OK 70 70 100 100 1.9-4.7 3.2/9356=100...(16) HA VAL 63 - QE TYR 115 far 0 60 0 - 7.7-8.5 HD3 PRO 118 - QE TYR 115 far 0 97 0 - 8.1-9.2 HA LEU 26 - QE TYR 115 far 0 90 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 9346 from cnoeabs.peaks (3.34, 7.16, 118.50 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + QE TYR 115 OK 100 100 100 100 2.4-4.1 2.3/9352=66...(14) HD3 PRO 57 + QE TYR 115 OK 99 99 100 100 1.8-3.1 2.3/9352=66...(15) Violated in 0 structures by 0.00 A. Peak 9347 from cnoeabs.peaks (2.78, 7.16, 118.50 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.87: HE2 LYS 114 + QE TYR 115 OK 68 68 100 100 2.0-3.7 1.8/8139=98, 3.0/9342=81...(20) HG3 GLN 111 + QE TYR 115 OK 61 99 70 87 3.2-6.0 3.9/10179=62...(5) HB3 TYR 119 - QE TYR 115 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9349 from cnoeabs.peaks (2.41, 7.16, 118.50 ppm; 6.75 A): 2 out of 4 assignments used, quality = 0.99: QE MET 46 + QE TYR 115 OK 98 98 100 100 3.8-4.5 8170/2.2=98, 8171=98...(15) HG2 MET 46 + QE TYR 115 OK 48 80 60 100 6.5-7.6 3.3/8171=98, ~8170=88...(9) HG2 MET 59 - QE TYR 115 far 0 68 0 - 7.7-10.9 HG3 MET 59 - QE TYR 115 far 0 78 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 9350 from cnoeabs.peaks (2.19, 7.16, 118.50 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.99: HB3 PRO 57 + QE TYR 115 OK 99 99 100 100 3.8-4.5 10589=97, 2.3/9352=82...(13) HB2 MET 113 - QE TYR 115 far 0 99 0 - 6.8-8.5 HB2 MET 46 - QE TYR 115 far 0 99 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 9351 from cnoeabs.peaks (1.94, 7.16, 118.50 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.96: HB ILE 56 + QE TYR 115 OK 96 96 100 100 5.3-6.3 2.1/10431=99...(7) HG2 PRO 52 - QE TYR 115 far 5 99 5 - 6.7-10.3 HB3 PRO 52 - QE TYR 115 far 5 99 5 - 6.4-9.0 HB2 MET 59 - QE TYR 115 far 0 70 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 9352 from cnoeabs.peaks (1.77, 7.16, 118.50 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.98: HG2 PRO 57 + QE TYR 115 OK 98 98 100 100 2.5-3.7 10590=77, 2.3/10589=77...(11) HB3 ARG 55 - QE TYR 115 far 0 100 0 - 5.5-6.5 HB3 MET 59 - QE TYR 115 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 9353 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.98: HB2 LYS 114 + QE TYR 115 OK 98 98 100 100 2.3-3.2 10258/2.2=77...(30) HB2 PRO 57 - QE TYR 115 far 15 99 15 - 5.0-5.6 HB3 LEU 64 - QE TYR 115 far 0 68 0 - 5.3-7.1 HB3 LEU 26 - QE TYR 115 far 0 99 0 - 8.3-9.8 HG3 ARG 49 - QE TYR 115 far 0 62 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9354 from cnoeabs.peaks (1.42, 7.16, 118.50 ppm; 4.01 A): 2 out of 3 assignments used, quality = 0.99: HD2 LYS 114 + QE TYR 115 OK 98 98 100 100 3.1-4.6 9342=84, 3.0/8140=60...(23) HB3 LYS 114 + QE TYR 115 OK 75 75 100 100 2.3-3.7 1.8/9353=61, 3.6/9342=48...(25) HG LEU 116 - QE TYR 115 far 0 93 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 9355 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.21 A): 3 out of 4 assignments used, quality = 0.96: QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 2.4-3.6 9808=87, 2.1/9356=87...(16) HG3 LYS 114 + QE TYR 115 OK 46 93 50 100 4.4-5.1 2.9/9342=61, 3.7/8140=56...(25) QG2 THR 110 + QE TYR 115 OK 23 98 25 94 4.1-6.4 9290/9342=47...(12) HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 9356 from cnoeabs.peaks (0.90, 7.16, 118.50 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 53 + QE TYR 115 OK 100 100 100 100 1.9-3.6 9835=89, 2.1/9808=62...(18) QG2 VAL 63 - QE TYR 115 far 0 75 0 - 6.0-6.8 HB2 LEU 64 - QE TYR 115 far 0 91 0 - 6.7-8.3 QD1 LEU 97 - QE TYR 115 far 0 75 0 - 8.0-9.5 QG1 VAL 63 - QE TYR 115 far 0 100 0 - 8.3-8.8 QD2 LEU 29 - QE TYR 115 far 0 96 0 - 8.5-9.6 HB2 LEU 108 - QE TYR 115 far 0 70 0 - 8.5-9.9 QG2 ILE 91 - QE TYR 115 far 0 75 0 - 9.6-10.3 Violated in 4 structures by 0.01 A. Peak 9357 from cnoeabs.peaks (0.59, 7.16, 118.50 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 66 + QE TYR 115 OK 91 91 100 100 2.9-4.3 9903=87, 2.1/9907=62...(22) QD1 ILE 56 + QE TYR 115 OK 76 99 85 90 2.8-5.9 1463/10431=59...(9) QD2 LEU 79 - QE TYR 115 far 0 62 0 - 8.1-8.7 QG2 ILE 58 - QE TYR 115 far 0 94 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 9358 from cnoeabs.peaks (0.45, 7.16, 118.50 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HG2 LYS 114 + QE TYR 115 OK 100 100 100 100 3.7-5.0 10000=87, 1.8/10265=81...(27) Violated in 0 structures by 0.00 A. Peak 9359 from cnoeabs.peaks (1.43, 7.31, 132.50 ppm; 5.78 A): 3 out of 3 assignments used, quality = 1.00: HB3 LYS 114 + QD TYR 115 OK 99 99 100 100 2.4-3.8 1.8/10258=99, 10260=98...(31) HB3 LEU 66 + QD TYR 115 OK 85 85 100 100 4.2-5.7 3.1/4729=67, ~9903=64...(27) HD2 LYS 114 + QD TYR 115 OK 71 71 100 100 4.2-5.4 3.6/10260=87...(30) Violated in 0 structures by 0.00 A. Peak 9360 from cnoeabs.peaks (1.05, 7.31, 132.50 ppm; 5.15 A): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 114 + QD TYR 115 OK 100 100 100 100 4.6-5.0 10203=100, 2.9/10260=84...(35) QG2 VAL 53 + QD TYR 115 OK 100 100 100 100 1.9-2.6 8236=99, 9808/2.2=97...(28) QG2 THR 110 + QD TYR 115 OK 32 85 40 94 4.7-7.0 9290/10207=40...(10) HB2 LEU 116 - QD TYR 115 far 5 93 5 - 5.6-6.4 QD2 LEU 26 - QD TYR 115 far 0 71 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 9361 from cnoeabs.peaks (0.90, 7.31, 132.50 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.99: QG1 VAL 53 + QD TYR 115 OK 99 99 100 100 2.2-3.7 9834=98, 2.1/8236=98...(25) QG2 VAL 63 - QD TYR 115 far 0 63 0 - 6.4-7.3 HB2 LEU 64 - QD TYR 115 far 0 83 0 - 7.3-8.4 QD2 LEU 29 - QD TYR 115 far 0 90 0 - 8.1-9.3 QD1 LEU 97 - QD TYR 115 far 0 87 0 - 8.3-9.5 QG2 ILE 91 - QD TYR 115 far 0 63 0 - 8.7-9.3 QG1 VAL 63 - QD TYR 115 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9362 from cnoeabs.peaks (0.64, 7.31, 132.50 ppm; 6.17 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 64 + QD TYR 115 OK 93 93 100 100 3.8-4.8 9883=90, 9884/2.2=87...(9) QD2 LEU 66 + QD TYR 115 OK 76 76 100 100 1.8-4.2 11113/2.5=87, ~9903=83...(31) QD2 LEU 39 + QD TYR 115 OK 50 78 100 64 5.4-6.5 8122/10742=26...(6) QD2 LEU 79 - QD TYR 115 far 3 68 5 - 6.7-7.4 QD1 ILE 83 - QD TYR 115 far 0 60 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 9363 from cnoeabs.peaks (1.02, 2.69, 41.04 ppm; 6.80 A): 5 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + HB3 TYR 115 OK 97 97 100 100 2.4-3.7 10290/1.8=95, 9377=94...(25) QD2 LEU 69 + HB3 TYR 115 OK 91 97 100 94 4.2-6.8 8478/9858=74...(9) HB2 LEU 116 + HB3 TYR 115 OK 87 87 100 100 4.3-5.9 3.2/9377=99...(21) QD1 LEU 116 + HB3 TYR 115 OK 57 57 100 100 3.8-5.4 2.1/9377=99, ~10290=95...(22) QG2 THR 110 + HB3 TYR 115 OK 22 95 30 76 6.3-8.6 10241/7430=67...(4) Violated in 0 structures by 0.00 A. Peak 9364 from cnoeabs.peaks (0.90, 2.69, 41.04 ppm; 6.80 A): 2 out of 14 assignments used, quality = 0.99: QG1 VAL 53 + HB3 TYR 115 OK 99 99 100 100 3.9-5.8 9361/2.5=99, 9356/4.5=96...(18) QG1 VAL 63 + HB3 ASP 16 OK 26 92 50 56 3.4-11.1 8238/10822=46...(4) QG2 VAL 63 - HB3 ASP 16 poor 14 55 25 - 5.5-12.3 QD2 LEU 29 - HB3 ASP 16 far 8 82 10 - 6.4-16.2 QG1 VAL 53 - HB3 ASP 16 far 5 93 5 - 6.4-14.8 QG1 VAL 63 - HB3 ASP 13 far 0 92 0 - 7.4-10.9 QG2 ILE 101 - HB3 ASP 13 far 0 82 0 - 7.9-12.9 QG2 VAL 63 - HB3 TYR 115 far 0 63 0 - 8.2-8.9 HB2 LEU 64 - HB3 TYR 115 far 0 83 0 - 8.3-10.8 QG2 ILE 91 - HB3 TYR 115 far 0 63 0 - 8.4-10.7 QD1 LEU 97 - HB3 TYR 115 far 0 87 0 - 9.1-11.8 QG2 VAL 63 - HB3 ASP 13 far 0 55 0 - 9.2-12.7 QD2 LEU 29 - HB3 TYR 115 far 0 90 0 - 9.3-10.1 QD1 ILE 101 - HB3 ASP 13 far 0 86 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 9365 from cnoeabs.peaks (0.56, 2.69, 41.04 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 66 + HB3 TYR 115 OK 97 97 100 100 1.9-3.9 9367/1.8=100, 9858=96...(24) QG2 ILE 58 + HB3 ASP 13 OK 39 88 95 47 3.3-7.5 8273/8021=46 QD1 ILE 58 + HB3 ASP 16 OK 34 92 80 46 4.8-8.5 4797/10822=32...(3) QD1 ILE 58 - HB3 ASP 13 far 14 92 15 - 5.6-9.2 QG2 ILE 58 - HB3 ASP 16 lone 9 88 60 18 5.4-8.2 8272/9364=13, ~2794=3 QD1 LEU 132 - HB3 TYR 115 far 0 81 0 - 9.6-11.3 QD1 ILE 58 - HB3 TYR 115 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 9366 from cnoeabs.peaks (1.01, 2.95, 41.04 ppm; 4.62 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + HB2 TYR 115 OK 100 100 100 100 2.3-3.9 10290=96, 9377/1.8=90...(22) QD1 LEU 116 + HB2 TYR 115 OK 62 83 75 100 4.2-5.3 2.1/10290=75, ~9377=62...(21) QD2 LEU 69 - HB2 TYR 115 far 5 100 5 - 5.0-6.5 HB2 LEU 116 - HB2 TYR 115 far 3 63 5 - 4.6-5.9 HB2 LEU 39 - HB2 TYR 115 far 0 60 0 - 7.3-9.8 QG2 THR 110 - HB2 TYR 115 far 0 76 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 9367 from cnoeabs.peaks (0.57, 2.95, 41.04 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 66 + HB2 TYR 115 OK 99 99 100 100 1.9-3.7 9860=98, 9897/1.8=91...(26) QD1 ILE 56 - HB2 TYR 115 far 6 63 10 - 4.9-8.1 QD1 ILE 58 - HB2 TYR 115 far 0 97 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 9371 from cnoeabs.peaks (4.32, 0.99, 27.97 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 70 + QD1 LEU 116 OK 100 100 100 100 2.6-3.3 8479=97, 2.9/9399=78...(20) HA ILE 56 - QD1 LEU 116 far 0 97 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 9372 from cnoeabs.peaks (3.83, 0.99, 27.97 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 116 OK 100 100 100 100 1.9-3.3 1907/9393=69...(23) HA MET 68 - QD1 LEU 116 far 0 95 0 - 5.5-6.2 HD2 PRO 118 - QD1 LEU 116 far 0 100 0 - 5.9-6.8 HA LEU 72 - QD1 LEU 116 far 0 83 0 - 7.7-8.1 HA THR 110 - QD1 LEU 116 far 0 90 0 - 8.3-9.3 HB2 SER 127 - QD1 LEU 116 far 0 93 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 9373 from cnoeabs.peaks (3.14, 0.99, 27.97 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 2.8-3.6 1.8/9374=83, 3.0/8479=73...(17) HA LEU 39 - QD1 LEU 116 far 0 100 0 - 5.8-6.6 HA LEU 79 - QD1 LEU 116 far 0 85 0 - 6.2-7.0 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 8.8-10.7 HA VAL 80 - QD1 LEU 116 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9374 from cnoeabs.peaks (2.71, 0.99, 27.97 ppm; 4.63 A): 2 out of 7 assignments used, quality = 0.97: HB3 TYR 70 + QD1 LEU 116 OK 89 89 100 100 1.9-2.4 1.8/9373=83, 3.0/8479=77...(19) HB3 TYR 115 + QD1 LEU 116 OK 77 81 95 100 3.8-5.4 9377/2.1=69...(24) HB3 GLU 120 - QD1 LEU 116 far 5 93 5 - 4.9-7.8 HB2 PHE 38 - QD1 LEU 116 far 0 89 0 - 7.2-8.0 HB3 MET 46 - QD1 LEU 116 far 0 98 0 - 7.8-9.0 HB3 CYS 121 - QD1 LEU 116 far 0 100 0 - 9.1-11.8 HB2 PHE 43 - QD1 LEU 116 far 0 71 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 9375 from cnoeabs.peaks (4.33, 1.01, 24.27 ppm; 5.17 A increased from 4.86 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 70 + QD2 LEU 116 OK 100 100 100 100 4.1-4.9 8479/2.1=98, 2.9/9403=78...(19) HA ASP 65 - QD2 LEU 116 far 0 63 0 - 6.6-7.3 HA ILE 56 - QD2 LEU 116 far 0 90 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 9376 from cnoeabs.peaks (3.14, 1.01, 24.27 ppm; 4.62 A increased from 4.11 A): 2 out of 4 assignments used, quality = 1.00: HB2 TYR 70 + QD2 LEU 116 OK 100 100 100 100 3.1-4.5 9373/2.1=79, ~9374=60...(19) HA LEU 39 + QD2 LEU 116 OK 96 100 100 96 4.3-5.0 10692=82, 11062/9392=30...(9) HA LEU 79 - QD2 LEU 116 far 0 85 0 - 8.3-8.8 HD2 ARG 109 - QD2 LEU 116 far 0 57 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 9377 from cnoeabs.peaks (2.69, 1.01, 24.27 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: HB3 TYR 115 + QD2 LEU 116 OK 99 100 100 100 2.4-3.7 1.8/10290=66...(26) HB3 MET 46 - QD2 LEU 116 far 0 71 0 - 5.2-6.7 HB2 PHE 43 - QD2 LEU 116 far 0 98 0 - 7.2-7.9 HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 9378 from cnoeabs.peaks (1.88, 1.01, 24.27 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.63: HB3 LEU 69 + QD2 LEU 116 OK 63 63 100 100 4.1-4.4 4.6/9403=56...(37) HG LEU 69 - QD2 LEU 116 far 0 89 0 - 5.8-6.2 HB3 GLN 111 - QD2 LEU 116 far 0 81 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 9391 from cnoeabs.peaks (0.53, 1.01, 24.27 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 42 + QD2 LEU 116 OK 88 89 100 100 1.8-2.3 8143=76, 2.1/9392=62...(31) QD1 ILE 58 - QD2 LEU 116 far 0 76 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 9392 from cnoeabs.peaks (0.31, 1.01, 24.27 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 116 OK 100 100 100 100 1.7-1.8 10230=74, 2.1/9391=65...(23) QD1 ILE 91 - QD2 LEU 116 far 0 87 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 9393 from cnoeabs.peaks (0.59, 0.99, 27.97 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 66 + QD1 LEU 116 OK 87 87 100 100 1.9-2.8 3.1/10690=41...(34) QD2 LEU 79 - QD1 LEU 116 far 0 71 0 - 5.0-5.9 QD1 ILE 56 - QD1 LEU 116 far 0 100 0 - 5.8-8.0 QG1 VAL 71 - QD1 LEU 116 far 0 96 0 - 6.4-6.9 QD1 LEU 132 - QD1 LEU 116 far 0 99 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 9394 from cnoeabs.peaks (0.29, 0.99, 27.97 ppm; 5.63 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 42 + QD1 LEU 116 OK 87 87 100 100 3.4-3.9 9394=99, ~9391=91...(28) Violated in 0 structures by 0.00 A. Peak 9395 from cnoeabs.peaks (3.92, 0.68, 44.17 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.96: HA TYR 112 + HB3 LEU 116 OK 96 96 100 100 4.4-4.9 10223/3.1=86...(15) HA MET 46 - HB3 LEU 116 far 0 76 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 9396 from cnoeabs.peaks (6.25, 0.99, 27.97 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 38 + QD1 LEU 116 OK 85 85 100 100 3.2-4.0 ~9400=80, ~9400=77...(19) HZ PHE 38 + QD1 LEU 116 OK 65 65 100 100 2.6-3.6 9400/2.1=98...(12) QE TYR 119 - QD1 LEU 116 far 0 99 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 9397 from cnoeabs.peaks (6.79, 0.99, 27.97 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.96: QE TYR 112 + QD1 LEU 116 OK 96 96 100 100 2.0-2.8 2.2/9398=88, 9401/2.1=54...(17) QD PHE 67 - QD1 LEU 116 far 0 68 0 - 5.5-6.1 HZ2 TRP 88 - QD1 LEU 116 far 0 60 0 - 6.9-7.6 H LYS 76 - QD1 LEU 116 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 9398 from cnoeabs.peaks (6.94, 0.99, 27.97 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.93: QD TYR 112 + QD1 LEU 116 OK 93 93 100 100 1.9-2.6 2.2/9397=62...(17) QD PHE 38 - QD1 LEU 116 far 0 83 0 - 5.1-5.8 QD PHE 23 - QD1 LEU 116 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 9399 from cnoeabs.peaks (7.50, 0.99, 27.97 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.99: H TYR 70 + QD1 LEU 116 OK 99 99 100 100 1.9-2.2 6709=73, 2.9/8479=68...(26) HE22 GLN 25 - QD1 LEU 116 far 0 100 0 - 9.5-11.5 HE ARG 49 - QD1 LEU 116 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 9400 from cnoeabs.peaks (6.23, 1.01, 24.27 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.88: HZ PHE 38 + QD2 LEU 116 OK 88 99 100 89 2.2-3.3 4740/2.1=38, 9789=37...(15) QE TYR 119 - QD2 LEU 116 far 0 95 0 - 5.0-5.6 Violated in 4 structures by 0.01 A. Peak 9401 from cnoeabs.peaks (6.78, 1.01, 24.27 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 112 + QD2 LEU 116 OK 100 100 100 100 4.0-4.9 2.2/9402=74, 9397/2.1=70...(11) Violated in 2 structures by 0.00 A. Peak 9402 from cnoeabs.peaks (6.94, 1.01, 24.27 ppm; 4.81 A increased from 4.52 A): 2 out of 3 assignments used, quality = 0.99: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 4.5-4.8 9398/2.1=95, 2.2/9401=74...(19) QD PHE 38 + QD2 LEU 116 OK 78 83 100 94 4.3-5.0 3.8/9400=79, ~10722=27...(9) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 9403 from cnoeabs.peaks (7.50, 1.01, 24.27 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: H TYR 70 + QD2 LEU 116 OK 99 99 100 100 3.3-4.0 6709/2.1=96, 3.6/9376=58...(18) HE ARG 49 - QD2 LEU 116 far 0 100 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 9407 from cnoeabs.peaks (6.93, 3.22, 37.52 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.74: QD TYR 112 + HB3 TYR 117 OK 74 100 100 74 3.9-4.4 9309/10256=43...(5) Violated in 0 structures by 0.00 A. Peak 9408 from cnoeabs.peaks (6.90, 3.45, 37.52 ppm; 5.97 A increased from 5.31 A): 1 out of 2 assignments used, quality = 0.51: QD TYR 112 + HB2 TYR 117 OK 51 60 100 84 5.4-5.8 8717/10298=49...(4) HE21 GLN 111 - HB2 TYR 117 far 0 92 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 9409 from cnoeabs.peaks (4.61, 6.56, 118.44 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 129 + QE TYR 117 OK 99 99 100 100 2.0-3.1 10276=96, 2.3/10613=74...(11) Violated in 0 structures by 0.00 A. Peak 9410 from cnoeabs.peaks (0.59, 6.56, 118.44 ppm; 5.28 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 132 + QE TYR 117 OK 98 98 100 100 3.2-4.5 2.1/9571=99, 10294=97...(10) QD2 LEU 79 + QE TYR 117 OK 71 72 100 99 2.8-4.1 9981=62, 8716/2.2=60...(9) QD1 LEU 66 - QE TYR 117 far 0 84 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9411 from cnoeabs.peaks (0.40, 6.56, 118.44 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QE TYR 117 OK 100 100 100 100 1.7-2.5 9571=100, 9570/2.2=83...(10) QG2 VAL 82 - QE TYR 117 far 0 77 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 9412 from cnoeabs.peaks (4.00, 3.45, 37.52 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: HA MET 113 + HB2 TYR 117 OK 99 99 100 100 3.2-4.1 10257=92, 10256/1.8=81...(7) HA LYS 114 + HB2 TYR 117 OK 84 99 100 85 3.5-5.2 11491/2.7=62...(6) HA GLU 122 - HB2 TYR 117 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9413 from cnoeabs.peaks (4.00, 3.22, 37.52 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: HA MET 113 + HB3 TYR 117 OK 99 99 100 100 1.6-2.5 10256=88, 10257/1.8=85...(9) HA LYS 114 + HB3 TYR 117 OK 84 99 100 85 3.7-5.0 11491/2.7=62...(6) HB3 SER 127 - HB3 TYR 117 far 0 87 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 9415 from cnoeabs.peaks (2.71, 4.28, 66.72 ppm; 5.06 A increased from 4.77 A): 2 out of 5 assignments used, quality = 0.99: HB3 CYS 121 + HA PRO 118 OK 97 99 100 98 3.0-5.2 1.8/10315=84, 10241=69 HB3 GLU 120 + HA PRO 118 OK 51 98 90 57 5.1-6.7 4.6/9451=53, 4050/10315=9 HB3 MET 46 - HA PRO 118 far 0 100 0 - 6.8-8.6 HB3 TYR 115 - HA PRO 118 far 0 68 0 - 9.4-10.3 HB3 TYR 70 - HA PRO 118 far 0 96 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 9416 from cnoeabs.peaks (2.88, 4.28, 66.72 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.98: HB2 CYS 121 + HA PRO 118 OK 98 98 100 100 2.7-4.3 10315=97, 1.8/10241=62...(4) HB2 TYR 119 - HA PRO 118 far 0 85 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 9421 from cnoeabs.peaks (0.52, 3.08, 61.73 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HA TYR 119 OK 100 100 100 100 3.9-4.6 8150=100, 9420/2.8=78...(16) Violated in 0 structures by 0.00 A. Peak 9425 from cnoeabs.peaks (7.13, 4.28, 66.72 ppm; 5.98 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 45 + HA PRO 118 OK 97 97 100 100 4.2-5.2 9426/2.3=98, 9427/3.6=92...(13) QD TYR 117 + HA PRO 118 OK 70 95 100 74 3.9-4.6 9443/9451=48...(4) Violated in 0 structures by 0.00 A. Peak 9426 from cnoeabs.peaks (7.13, 1.92, 30.04 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 45 + HB2 PRO 118 OK 94 97 100 98 1.9-4.5 9427/4.3=55...(15) QD TYR 117 - HB2 PRO 118 far 14 95 15 - 3.9-6.1 QD PHE 106 - HB2 ARG 140 far 5 97 5 - 4.8-8.2 Violated in 0 structures by 0.00 A. Peak 9428 from cnoeabs.peaks (7.12, 3.08, 61.73 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 45 + HA TYR 119 OK 100 100 100 100 2.8-3.9 9427/2.8=75, 2.2/9429=70...(16) QD TYR 117 - HA TYR 119 far 0 78 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 9429 from cnoeabs.peaks (6.99, 3.08, 61.73 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.90: HZ PHE 45 + HA TYR 119 OK 90 90 100 100 2.9-4.8 2.2/9428=78...(13) QD PHE 38 - HA TYR 119 far 0 60 0 - 7.6-9.1 QE PHE 43 - HA TYR 119 far 0 100 0 - 9.8-11.4 Violated in 1 structures by 0.00 A. Peak 9430 from cnoeabs.peaks (3.46, 6.24, 117.38 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 45 + QE TYR 119 OK 96 100 100 96 2.4-3.0 11227/2.2=53, 11502=47...(6) HA LEU 42 + QE TYR 119 OK 90 92 100 98 2.8-3.6 8164=70, 8165/2.2=69...(7) HB2 TYR 117 - QE TYR 119 far 0 96 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 9431 from cnoeabs.peaks (2.79, 6.24, 117.38 ppm; 5.73 A): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 119 + QE TYR 119 OK 98 98 100 100 4.5-4.5 4.5=100 HB3 ASP 41 + QE TYR 119 OK 82 99 100 83 4.0-4.7 10747=79, 4.5/8166=18 HB2 ASP 41 + QE TYR 119 OK 67 85 100 79 4.1-5.8 1.8/10747=74, 4.5/8166=18 Violated in 0 structures by 0.00 A. Peak 9432 from cnoeabs.peaks (2.67, 6.24, 117.38 ppm; 5.62 A): 1 out of 3 assignments used, quality = 0.68: HE3 LYS 123 + QE TYR 119 OK 68 68 100 99 3.0-3.8 3.8/9464=70, 3.8/9434=68...(5) HB2 PHE 43 - QE TYR 119 far 0 90 0 - 7.8-8.5 HB3 TYR 115 - QE TYR 119 far 0 83 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 9433 from cnoeabs.peaks (0.52, 6.24, 117.38 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + QE TYR 119 OK 100 100 100 100 3.1-3.5 8160/2.2=98, 8148/4.5=69...(13) Violated in 0 structures by 0.00 A. Peak 9434 from cnoeabs.peaks (0.34, 6.24, 117.38 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: HG2 LYS 123 + QE TYR 119 OK 100 100 100 100 3.3-4.4 9463=91, 1.8/9464=84...(7) Violated in 0 structures by 0.00 A. Peak 9442 from cnoeabs.peaks (6.74, 4.16, 60.17 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: HZ PHE 43 - HA PHE 38 far 0 27 0 - 8.2-8.8 Violated in 20 structures by 3.93 A. Peak 9444 from cnoeabs.peaks (7.14, 2.08, 35.06 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 45 + HG2 GLU 122 OK 89 89 100 100 2.5-5.0 9445/1.8=95, 9446/3.0=81...(14) QD TYR 117 - HG2 GLU 122 far 0 99 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 9445 from cnoeabs.peaks (7.13, 2.00, 35.06 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 45 + HG3 GLU 122 OK 96 96 100 100 2.4-5.3 9444/1.8=80, 9446/3.0=71...(16) QD TYR 117 - HG3 GLU 122 far 0 96 0 - 7.7-10.5 Violated in 1 structures by 0.01 A. Peak 9446 from cnoeabs.peaks (7.12, 1.51, 29.51 ppm; 5.12 A increased from 4.55 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 45 + HB2 GLU 122 OK 100 100 100 100 4.4-5.0 10247/1.8=90...(15) QD TYR 117 - HD3 LYS 114 far 0 41 0 - 6.9-9.2 QD PHE 106 - HD3 LYS 114 far 0 52 0 - 8.1-10.0 QD TYR 117 - HB2 GLU 122 far 0 78 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 9453 from cnoeabs.peaks (1.13, 2.08, 35.06 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.95: HD2 LYS 123 + HG2 GLU 122 OK 95 95 100 100 4.3-5.3 9470/3.0=69, 3.0/9469=64...(31) Violated in 2 structures by 0.01 A. Peak 9454 from cnoeabs.peaks (0.37, 2.08, 35.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.92: HG3 LYS 123 + HG2 GLU 122 OK 76 76 100 100 4.7-5.7 2.9/9453=95, 2.9/9458=86...(25) HG2 LYS 123 + HG2 GLU 122 OK 65 65 100 100 6.1-6.9 2.9/9453=95, 2.9/9458=86...(22) Violated in 0 structures by 0.00 A. Peak 9455 from cnoeabs.peaks (1.11, 2.00, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG3 GLU 122 OK 100 100 100 100 3.6-5.8 9453/1.8=99, 9470/3.0=97...(29) Violated in 0 structures by 0.00 A. Peak 9456 from cnoeabs.peaks (1.20, 2.00, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HD3 LYS 123 + HG3 GLU 122 OK 92 92 100 100 4.5-6.7 9458/1.8=96, ~9453=91...(30) Violated in 0 structures by 0.00 A. Peak 9457 from cnoeabs.peaks (0.38, 2.00, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 123 + HG3 GLU 122 OK 99 99 100 100 3.9-5.5 9454/1.8=94...(26) Violated in 0 structures by 0.00 A. Peak 9458 from cnoeabs.peaks (1.24, 2.08, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: HD3 LYS 123 + HG2 GLU 122 OK 90 90 100 100 4.1-6.0 1.8/9453=100...(32) Violated in 0 structures by 0.00 A. Peak 9459 from cnoeabs.peaks (3.10, 2.00, 35.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: HA TYR 119 + HG3 GLU 122 OK 92 92 100 100 2.6-5.0 4064/3.0=91, 4072/3.0=86...(13) HD3 ARG 49 + HG3 GLU 122 OK 37 85 65 67 5.1-9.3 9828/9445=51...(3) Violated in 0 structures by 0.00 A. Peak 9461 from cnoeabs.peaks (6.27, 2.35, 41.80 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.65: QE TYR 119 + HE2 LYS 123 OK 65 73 100 88 2.2-4.3 9462/1.8=66...(4) QE PHE 38 - HE2 LYS 123 far 0 100 0 - 7.0-9.5 Violated in 3 structures by 0.01 A. Peak 9462 from cnoeabs.peaks (6.25, 2.64, 41.80 ppm; 4.02 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.89: QE TYR 119 + HE3 LYS 123 OK 89 99 100 90 3.0-3.8 9461/1.8=55...(5) QE PHE 38 - HE3 LYS 123 far 0 85 0 - 6.9-8.7 HZ PHE 38 - HE3 LYS 123 far 0 65 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 9463 from cnoeabs.peaks (6.25, 0.34, 22.91 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 119 + HG2 LYS 123 OK 100 100 100 100 3.3-4.4 9434=100, 9464/1.8=86...(7) QE PHE 38 - HG2 LYS 123 lone 6 73 40 19 5.0-6.5 5676/11607=10, 4764/9434=10 HZ PHE 38 - HG2 LYS 123 far 0 78 0 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 9464 from cnoeabs.peaks (6.25, 0.39, 22.91 ppm; 5.05 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 119 + HG3 LYS 123 OK 99 100 100 99 3.8-4.9 9434/1.8=77...(6) QE PHE 38 - HG3 LYS 123 far 0 73 0 - 6.0-7.2 HZ PHE 38 - HG3 LYS 123 far 0 78 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 9465 from cnoeabs.peaks (0.71, 1.51, 31.59 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 9466 from cnoeabs.peaks (1.99, 0.34, 22.91 ppm; 6.80 A increased from 6.59 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 122 + HG2 LYS 123 OK 97 97 100 100 5.3-7.0 9457/1.8=95...(24) HB3 ARG 124 - HG2 LYS 123 far 12 83 15 - 7.2-7.8 HB3 GLU 37 - HG2 LYS 123 far 0 90 0 - 9.5-11.5 HB2 GLU 37 - HG2 LYS 123 far 0 85 0 - 9.9-13.1 Violated in 6 structures by 0.03 A. Peak 9468 from cnoeabs.peaks (1.98, 2.35, 41.80 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLU 122 + HE2 LYS 123 OK 71 71 100 100 3.3-4.6 1.8/9469=73, 3.0/4175=68...(19) HB3 ARG 124 - HE2 LYS 123 far 0 100 0 - 9.1-10.1 Violated in 1 structures by 0.00 A. Peak 9469 from cnoeabs.peaks (2.06, 2.35, 41.80 ppm; 4.77 A increased from 4.49 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLU 122 + HE2 LYS 123 OK 90 90 100 100 3.2-4.7 1.8/9468=85, 3.0/4175=74...(21) HG2 PRO 118 - HE2 LYS 123 far 0 71 0 - 6.4-10.0 HD2 ARG 49 - HE2 LYS 123 far 0 98 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 9470 from cnoeabs.peaks (1.97, 1.12, 27.29 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.62: HB3 GLU 122 + HD2 LYS 123 OK 62 65 95 100 3.2-5.5 9468/3.0=57, 3.0/9453=53...(37) HB2 GLN 111 - HG LEU 64 poor 15 27 55 - 4.7-5.6 QE MET 59 - HG LEU 64 far 6 38 15 - 4.1-6.3 HB ILE 56 - HG LEU 64 far 0 48 0 - 5.9-7.1 HB VAL 63 - HG LEU 64 far 0 37 0 - 6.4-7.0 HB3 ARG 124 - HD2 LYS 123 far 0 99 0 - 7.9-9.0 Violated in 4 structures by 0.05 A. Peak 9477 from cnoeabs.peaks (0.79, 3.30, 41.21 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 126 + HD2 ARG 124 OK 100 100 100 100 1.9-3.1 2.1/10254=76...(24) QG2 THR 74 + HD2 ARG 124 OK 97 99 100 98 2.4-4.2 10682=46, 9479/1.8=41...(12) QD1 LEU 79 - HD2 ARG 124 far 0 97 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 9478 from cnoeabs.peaks (0.62, 3.30, 41.21 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 126 + HD2 ARG 124 OK 96 96 100 100 2.0-3.4 10254=91, 10255/1.8=86...(22) QD2 LEU 79 - HD2 ARG 124 far 0 99 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 9479 from cnoeabs.peaks (0.80, 3.22, 41.21 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 126 + HD3 ARG 124 OK 97 97 100 100 2.0-4.0 2.1/10255=79...(23) QG2 THR 74 + HD3 ARG 124 OK 85 87 100 98 3.2-4.4 10681=41, 11073/3.0=40...(12) QD1 LEU 79 - HD3 ARG 124 far 0 83 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 9480 from cnoeabs.peaks (0.62, 3.22, 41.21 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 126 + HD3 ARG 124 OK 96 96 100 100 2.0-4.3 10255=93, 10254/1.8=91...(19) QD2 LEU 79 - HD3 ARG 124 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 9481 from cnoeabs.peaks (0.80, 1.80, 31.29 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 126 + HB2 ARG 124 OK 99 99 100 100 4.5-4.8 2.1/9482=66, ~9495=59...(28) QG2 THR 74 + HB2 ARG 124 OK 91 95 100 96 2.9-3.8 11073/3.0=37...(11) QD1 LEU 79 - HB2 ARG 124 far 0 92 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9482 from cnoeabs.peaks (0.64, 1.80, 31.29 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 126 + HB2 ARG 124 OK 99 99 100 100 3.1-3.5 9495/1.8=94...(24) QD2 LEU 79 - HB2 ARG 124 far 0 73 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 9483 from cnoeabs.peaks (0.63, 1.97, 31.29 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 126 + HB3 ARG 124 OK 99 99 100 100 2.0-2.5 9495=98, 2.1/11081=79...(28) QD2 LEU 79 - HB3 ARG 124 far 0 97 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 9484 from cnoeabs.peaks (0.80, 1.97, 31.29 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 126 + HB3 ARG 124 OK 99 99 100 100 3.1-3.5 2.1/9495=90...(26) QG2 THR 74 + HB3 ARG 124 OK 93 95 100 99 2.9-3.7 9481/1.8=49...(15) QD1 LEU 79 - HB3 ARG 124 far 0 92 0 - 8.5-9.4 QG1 VAL 80 - HB3 ARG 124 far 0 100 0 - 9.6-10.1 QG2 THR 74 - HB2 LYS 34 far 0 50 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 9486 from cnoeabs.peaks (4.16, 3.30, 41.21 ppm; 5.53 A increased from 5.20 A): 3 out of 5 assignments used, quality = 1.00: HA LEU 126 + HD2 ARG 124 OK 89 99 90 99 4.5-6.4 4.0/10254=78...(6) HG1 THR 74 + HD2 ARG 124 OK 87 93 95 99 4.5-7.0 3.0/9477=47, ~9479=34...(16) HA GLU 120 + HD2 ARG 124 OK 68 99 95 72 4.8-6.3 9488/7555=38...(5) HA3 GLY 125 - HD2 ARG 124 far 5 100 5 - 5.2-7.7 HA LYS 76 - HD2 ARG 124 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 9492 from cnoeabs.peaks (3.71, 0.64, 24.26 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HB THR 74 + QD1 LEU 126 OK 100 100 100 100 1.9-2.8 8605=86, 3.0/9493=62...(17) HA ILE 91 - QD1 LEU 126 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9493 from cnoeabs.peaks (3.39, 0.64, 24.26 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.98: HA THR 74 + QD1 LEU 126 OK 98 98 100 100 1.9-2.2 8603=88, 3.0/9492=61...(22) HB3 TYR 112 - QD1 LEU 126 far 0 87 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9494 from cnoeabs.peaks (2.30, 0.64, 24.26 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.87: HG2 GLU 120 + QD1 LEU 126 OK 66 100 95 70 2.5-4.7 10340/7578=19...(14) HG3 GLU 120 + QD1 LEU 126 OK 62 83 100 75 2.1-3.6 10252/4.0=24...(14) HG3 GLU 81 - QD1 LEU 126 far 0 99 0 - 6.7-7.1 HG3 GLU 75 - QD1 LEU 126 far 0 99 0 - 6.8-7.7 HG2 GLU 131 - QD1 LEU 126 far 0 81 0 - 8.5-9.3 HB3 MET 113 - QD1 LEU 126 far 0 73 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9495 from cnoeabs.peaks (1.97, 0.64, 24.26 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QD1 LEU 126 OK 100 100 100 100 2.0-2.5 9483=80, 11081/2.1=70...(29) HB3 GLU 75 - QD1 LEU 126 far 0 100 0 - 6.7-7.4 QE MET 113 - QD1 LEU 126 far 0 81 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 9496 from cnoeabs.peaks (8.24, 0.64, 24.26 ppm; 4.52 A increased from 4.26 A): 3 out of 3 assignments used, quality = 0.97: H THR 74 + QD1 LEU 126 OK 90 90 100 100 4.0-4.5 3.0/9493=80, 4.0/9492=63...(14) H GLY 125 + QD1 LEU 126 OK 49 98 50 100 3.8-5.3 9489/2.1=74...(16) H ARG 124 + QD1 LEU 126 OK 32 71 45 100 5.0-5.3 3.0/10259=65...(18) Violated in 0 structures by 0.00 A. Peak 9497 from cnoeabs.peaks (8.33, 0.64, 24.26 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: H GLY 78 + QD1 LEU 126 OK 99 99 100 100 2.7-3.2 8701=78, 3.0/10253=75...(23) H ASN 128 - QD1 LEU 126 far 0 65 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 9501 from cnoeabs.peaks (2.46, 3.84, 64.70 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.90: HG3 GLU 131 + HB2 SER 127 OK 90 90 100 100 4.3-5.6 ~2232=91, ~2232=90...(12) HB3 GLU 131 - HB2 SER 127 poor 20 100 20 - 3.5-7.2 Violated in 4 structures by 0.07 A. Peak 9502 from cnoeabs.peaks (2.46, 3.99, 64.70 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.94: HB3 GLU 131 + HB3 SER 127 OK 80 100 80 100 4.7-5.5 2.9/2232=89...(10) HG3 GLU 131 + HB3 SER 127 OK 72 90 80 100 2.9-6.7 1.8/2232=96, 9501/1.8=72...(9) Violated in 3 structures by 0.00 A. Peak 9503 from cnoeabs.peaks (2.60, 5.26, 50.43 ppm; 5.17 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.92: HB3 PRO 129 + HA ASN 128 OK 92 92 100 100 4.9-4.9 3.0/4347=92, 3.0/4349=92...(36) HB2 GLU 120 - HA ASN 128 far 0 100 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 9504 from cnoeabs.peaks (2.27, 5.26, 50.43 ppm; 4.82 A increased from 4.29 A): 1 out of 3 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.6-4.7 9528=100, 2.3/4347=95...(31) HG2 GLU 131 - HA ASN 128 far 15 97 15 - 4.1-7.6 HG2 MET 113 - HA ASN 128 far 0 95 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 9505 from cnoeabs.peaks (2.08, 5.26, 50.43 ppm; 5.79 A increased from 4.63 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 129 + HA ASN 128 OK 100 100 100 100 5.6-5.7 3.0/4347=99, 3.0/4349=98...(30) HB2 GLU 131 + HA ASN 128 OK 25 99 25 100 5.5-7.1 9500/2.9=87, ~10394=69...(20) Violated in 0 structures by 0.00 A. Peak 9506 from cnoeabs.peaks (3.93, 2.79, 39.64 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HB2 ASN 128 OK 98 98 100 100 2.1-3.5 1.8/9526=50, 10274=49...(49) HD3 PRO 129 + HB2 ASN 128 OK 97 97 100 100 1.9-3.9 9507/1.8=61, 9526=51...(48) Violated in 0 structures by 0.00 A. Peak 9507 from cnoeabs.peaks (3.94, 2.99, 39.64 ppm; 3.19 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 129 + HB3 ASN 128 OK 99 99 100 100 2.6-3.6 9525=61, 9526/1.8=44...(44) HD2 PRO 129 + HB3 ASN 128 OK 23 93 25 100 1.6-4.1 1.8/9525=52, 10275=41...(45) Violated in 0 structures by 0.00 A. Peak 9515 from cnoeabs.peaks (2.07, 2.99, 39.64 ppm; 5.29 A increased from 4.70 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 129 + HB3 ASN 128 OK 100 100 100 100 5.1-5.7 3.0/9525=86...(39) HB2 GLU 131 + HB3 ASN 128 OK 93 93 100 100 4.7-5.2 4.0/10357=67...(25) Violated in 0 structures by 0.00 A. Peak 9516 from cnoeabs.peaks (2.28, 2.99, 39.64 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.99: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 3.4-4.3 2.3/9525=84, 9519/1.8=83...(37) HG2 GLU 131 + HB3 ASN 128 OK 75 100 75 100 2.1-7.0 9499/7600=59...(25) HG2 GLU 120 - HB3 ASN 128 far 0 76 0 - 9.7-12.1 HG2 MET 113 - HB3 ASN 128 far 0 71 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 9517 from cnoeabs.peaks (2.46, 2.99, 39.64 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 131 + HB3 ASN 128 OK 95 100 95 100 3.2-6.4 10394/7600=59...(29) HG3 GLU 131 + HB3 ASN 128 OK 72 90 80 100 3.2-6.7 9498/7600=59...(25) Violated in 0 structures by 0.00 A. Peak 9518 from cnoeabs.peaks (2.45, 2.79, 39.64 ppm; 5.65 A increased from 4.75 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 131 + HB2 ASN 128 OK 94 99 95 100 4.4-6.8 10394/7599=76...(31) HG3 GLU 131 + HB2 ASN 128 OK 80 99 80 100 4.6-7.2 10396/7599=79...(29) Violated in 0 structures by 0.00 A. Peak 9519 from cnoeabs.peaks (2.27, 2.79, 39.64 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.98: HG3 PRO 129 + HB2 ASN 128 OK 98 98 100 100 4.0-5.1 2.3/9526=78...(42) HG2 GLU 131 - HB2 ASN 128 far 15 100 15 - 3.7-7.5 HG2 GLU 120 - HB2 ASN 128 far 0 65 0 - 9.4-11.7 Violated in 3 structures by 0.07 A. Peak 9520 from cnoeabs.peaks (0.90, 3.84, 64.70 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 80 + HB2 SER 127 OK 99 99 100 100 2.0-3.3 8747=98, 9991/1.8=97...(16) Violated in 0 structures by 0.00 A. Peak 9521 from cnoeabs.peaks (0.89, 3.99, 64.70 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 SER 127 OK 100 100 100 100 1.8-3.5 9951=98, 8747/1.8=95...(16) Violated in 0 structures by 0.00 A. Peak 9524 from cnoeabs.peaks (0.86, 2.79, 39.64 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.56: QG2 VAL 80 + HB2 ASN 128 OK 56 60 100 93 5.6-6.4 9552/10359=58...(7) Violated in 0 structures by 0.00 A. Peak 9525 from cnoeabs.peaks (2.97, 3.94, 50.80 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.96: HB3 ASN 128 + HD3 PRO 129 OK 96 96 100 100 2.6-3.6 9507=75, 1.8/9526=61...(44) Violated in 0 structures by 0.00 A. Peak 9526 from cnoeabs.peaks (2.80, 3.94, 50.80 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASN 128 + HD3 PRO 129 OK 100 100 100 100 1.9-3.9 1.8/9525=89, 3.0/4349=72...(50) HB2 ASN 130 - HD3 PRO 129 far 0 73 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 9527 from cnoeabs.peaks (2.97, 2.26, 27.79 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.87: HB3 ASN 128 + HG3 PRO 129 OK 87 87 100 100 3.4-4.3 9525/2.3=91...(37) Violated in 0 structures by 0.00 A. Peak 9528 from cnoeabs.peaks (5.26, 2.26, 27.79 ppm; 4.79 A increased from 4.26 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG3 PRO 129 OK 100 100 100 100 4.6-4.7 9504=98, 4347/2.3=94...(31) Violated in 0 structures by 0.00 A. Peak 9529 from cnoeabs.peaks (5.26, 2.17, 27.79 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG2 PRO 129 OK 100 100 100 100 4.5-4.7 10362=99, 4347/2.3=95...(34) Violated in 0 structures by 0.00 A. Peak 9530 from cnoeabs.peaks (6.55, 2.59, 31.98 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 117 + HB3 PRO 129 OK 98 99 100 100 2.9-3.2 10613/1.8=79...(8) Violated in 0 structures by 0.00 A. Peak 9531 from cnoeabs.peaks (6.55, 2.17, 27.79 ppm; 5.34 A increased from 4.74 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 117 + HG2 PRO 129 OK 94 95 100 100 4.9-5.2 9530/2.3=87...(7) Violated in 0 structures by 0.00 A. Peak 9532 from cnoeabs.peaks (6.56, 2.26, 27.79 ppm; 5.59 A increased from 4.71 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + HG3 PRO 129 OK 100 100 100 100 5.2-5.7 9530/2.3=92...(8) Violated in 1 structures by 0.01 A. Peak 9533 from cnoeabs.peaks (6.99, 4.57, 55.90 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.95: HD22 ASN 130 + HA ASN 130 OK 95 95 100 100 3.4-4.2 4.4=95, 1.7/7632=88...(12) HD22 ASN 128 - HA ASN 130 far 0 95 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 9539 from cnoeabs.peaks (2.44, 2.82, 37.39 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.84: HB3 GLU 131 + HB2 ASN 130 OK 84 89 95 100 4.1-6.0 4.0/4423=63, 9569/1.8=57...(16) HG3 GLU 131 - HB2 ASN 130 far 5 100 5 - 5.1-5.6 HG2 GLN 133 - HB2 ASN 130 far 0 92 0 - 7.0-8.5 HG3 GLN 133 - HB2 ASN 130 far 0 90 0 - 7.8-9.3 Violated in 4 structures by 0.08 A. Peak 9540 from cnoeabs.peaks (2.26, 2.82, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 129 + HB2 ASN 130 OK 100 100 100 100 3.8-5.3 7620/4417=97...(6) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 4.7-6.8 1.8/9539=99, 2.9/9539=99...(16) Violated in 0 structures by 0.00 A. Peak 9541 from cnoeabs.peaks (2.11, 2.82, 37.39 ppm; 5.91 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.71: HB2 GLU 131 + HB2 ASN 130 OK 71 71 100 100 4.5-6.0 1.8/9539=99, 4.0/4423=89...(14) Violated in 1 structures by 0.00 A. Peak 9542 from cnoeabs.peaks (2.44, 2.94, 37.39 ppm; 5.08 A increased from 4.78 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 131 + HB3 ASN 130 OK 96 96 100 100 4.5-5.2 9539/1.8=89, 9569=83...(16) HG3 GLU 131 + HB3 ASN 130 OK 85 100 85 100 5.4-6.2 4461/7646=84...(14) HG2 GLN 133 - HB3 ASN 130 far 0 83 0 - 7.0-8.7 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 9543 from cnoeabs.peaks (2.27, 2.94, 37.39 ppm; 5.87 A): 1 out of 2 assignments used, quality = 0.96: HG3 PRO 129 + HB3 ASN 130 OK 96 98 100 97 3.6-5.4 7620/7625=88...(4) HG2 GLU 131 - HB3 ASN 130 poor 20 100 20 - 4.4-7.2 Violated in 0 structures by 0.00 A. Peak 9544 from cnoeabs.peaks (2.11, 2.94, 37.39 ppm; 5.59 A): 2 out of 2 assignments used, quality = 0.86: HB2 GLU 131 + HB3 ASN 130 OK 70 83 85 100 4.1-6.2 4.0/7646=86, 1.8/9569=83...(15) HB2 PRO 129 + HB3 ASN 130 OK 54 57 95 99 4.9-6.3 4.1/7625=91, 2.3/9543=72...(6) Violated in 0 structures by 0.00 A. Peak 9554 from cnoeabs.peaks (0.81, 4.14, 58.26 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.93: QG1 VAL 80 + HA GLU 131 OK 93 93 100 100 3.8-4.7 10404/3.0=75...(22) QD1 LEU 79 - HA GLU 131 far 0 60 0 - 9.7-10.3 Violated in 1 structures by 0.00 A. Peak 9555 from cnoeabs.peaks (0.90, 4.14, 58.26 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HA GLU 131 OK 100 100 100 100 4.4-4.9 2.1/9554=85, 9548/3.6=83...(21) QG2 ILE 136 - HA GLU 131 far 0 95 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 9556 from cnoeabs.peaks (1.51, 2.45, 30.00 ppm; 5.55 A): 1 out of 2 assignments used, quality = 0.60: QB ALA 134 + HB3 GLU 131 OK 60 60 100 100 3.6-5.0 9550/4447=67...(10) QB ALA 135 - HB3 GLU 131 poor 18 92 20 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 9557 from cnoeabs.peaks (0.80, 2.45, 30.00 ppm; 4.76 A increased from 4.48 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 3.7-4.6 10404/1.8=95...(27) QD1 LEU 79 - HB3 GLU 131 far 0 83 0 - 9.3-10.5 QD2 LEU 126 - HB3 GLU 131 far 0 97 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9558 from cnoeabs.peaks (0.91, 2.45, 30.00 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 80 + HB3 GLU 131 OK 95 95 100 100 3.5-4.8 10291/1.8=92...(31) Violated in 0 structures by 0.00 A. Peak 9559 from cnoeabs.peaks (0.79, 2.27, 36.81 ppm; 3.92 A): 3 out of 10 assignments used, quality = 0.99: QG1 VAL 80 + HG2 GLU 131 OK 97 97 100 100 1.7-4.2 2.1/8751=64, 8759/2.9=57...(25) QD2 LEU 72 + HG3 GLU 75 OK 41 41 100 99 3.5-3.8 ~8633=47, ~8633=43...(19) QD1 LEU 72 + HG3 GLU 75 OK 32 34 100 95 1.8-2.1 8633/1.8=45, ~11608=28...(18) QG2 THR 74 - HG3 GLU 75 far 0 68 0 - 6.0-6.6 QD2 LEU 95 - HG3 GLU 75 far 0 65 0 - 6.9-7.2 QD2 LEU 126 - HG3 GLU 75 far 0 68 0 - 7.5-8.1 QD1 LEU 79 - HG2 GLU 131 far 0 100 0 - 7.9-9.6 QD1 LEU 95 - HG3 GLU 75 far 0 32 0 - 8.8-9.1 QD1 LEU 79 - HG3 GLU 75 far 0 67 0 - 9.1-10.0 QD2 LEU 126 - HG2 GLU 131 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9561 from cnoeabs.peaks (1.49, 2.44, 36.81 ppm; 6.41 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 134 + HG3 GLU 131 OK 97 97 100 100 3.4-5.1 4439/4462=96...(9) Violated in 0 structures by 0.00 A. Peak 9562 from cnoeabs.peaks (0.80, 2.44, 36.81 ppm; 5.53 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 2.5-4.3 8759/2.9=94, 2.1/9563=87...(27) QD1 LEU 79 - HG3 GLU 131 far 0 92 0 - 7.9-10.6 QD2 LEU 126 - HG3 GLU 131 far 0 99 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 9565 from cnoeabs.peaks (2.80, 2.44, 36.81 ppm; 5.56 A): 2 out of 3 assignments used, quality = 0.96: HB2 ASN 128 + HG3 GLU 131 OK 80 100 80 100 4.6-7.2 7599/10396=78...(30) HB2 ASN 130 + HG3 GLU 131 OK 78 78 100 100 5.1-5.6 1.8/9566=82, 4.0/9545=81...(17) HB3 ASN 84 - HG3 GLU 131 far 0 83 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 9566 from cnoeabs.peaks (2.96, 2.44, 36.81 ppm; 5.58 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.85: HB3 ASN 130 + HG3 GLU 131 OK 85 85 100 100 5.4-6.2 4.0/9545=81, 9569/2.9=79...(14) Violated in 3 structures by 0.07 A. Peak 9567 from cnoeabs.peaks (2.75, 2.27, 36.81 ppm; 5.84 A): 2 out of 9 assignments used, quality = 0.88: HE2 LYS 76 + HG3 GLU 75 OK 67 68 100 98 3.7-5.5 3.9/11553=59...(16) HE3 LYS 76 + HG3 GLU 75 OK 64 65 100 98 3.4-5.8 3.9/11553=59...(14) HB3 ASN 84 - HG2 GLU 131 far 0 65 0 - 6.8-10.8 HB3 ASP 137 - HG3 GLU 142 far 0 84 0 - 8.2-11.2 HG3 MET 113 - HG2 GLU 131 far 0 100 0 - 9.1-14.6 HB3 TYR 70 - HG3 GLU 75 far 0 41 0 - 9.5-10.1 HB3 GLU 120 - HG2 GLU 131 far 0 63 0 - 9.6-12.1 HB3 ASN 84 - HG3 GLU 142 far 0 51 0 - 9.6-13.6 HB3 ASP 137 - HG2 GLU 131 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9568 from cnoeabs.peaks (2.97, 2.27, 36.81 ppm; 5.96 A increased from 5.61 A): 2 out of 8 assignments used, quality = 0.93: HB3 ASN 128 + HG2 GLU 131 OK 79 83 95 100 2.1-7.0 3.4/9511=84, 3.9/9499=81...(25) HA VAL 71 + HG3 GLU 75 OK 66 66 100 100 5.4-5.8 3.2/8512=93...(12) HB3 ASN 130 - HG2 GLU 131 poor 12 60 20 - 4.4-7.2 HE3 LYS 85 - HG3 GLU 75 far 0 48 0 - 8.4-12.6 HA VAL 82 - HG3 GLU 75 far 0 55 0 - 8.4-9.2 HE2 LYS 85 - HG2 GLU 131 far 0 90 0 - 9.0-13.7 HE3 LYS 85 - HG2 GLU 131 far 0 81 0 - 9.1-13.8 HE2 LYS 85 - HG3 GLU 75 far 0 56 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 9569 from cnoeabs.peaks (2.95, 2.45, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASN 130 + HB3 GLU 131 OK 93 93 100 100 4.5-5.2 4.7/4447=92, 9566/2.9=91...(16) Violated in 0 structures by 0.00 A. Peak 9570 from cnoeabs.peaks (7.16, 0.40, 25.33 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 117 + QD2 LEU 132 OK 90 90 100 100 2.3-3.2 2.2/9571=79...(15) QD PHE 106 - QD2 LEU 132 far 0 73 0 - 9.3-10.3 QE TYR 115 - QD2 LEU 132 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 9571 from cnoeabs.peaks (6.56, 0.40, 25.33 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + QD2 LEU 132 OK 100 100 100 100 1.7-2.5 2.2/9570=66, 9411=65...(10) Violated in 0 structures by 0.00 A. Peak 9572 from cnoeabs.peaks (3.83, 0.40, 25.33 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 133 + QD2 LEU 132 OK 100 100 100 100 4.0-4.7 9666/9686=90, 9619=88...(17) HB2 SER 127 - QD2 LEU 132 poor 19 97 20 - 5.3-7.2 HA THR 110 - QD2 LEU 132 far 4 83 5 - 5.3-6.7 HD2 PRO 118 - QD2 LEU 132 far 0 100 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 9575 from cnoeabs.peaks (2.73, 0.40, 25.33 ppm; 4.73 A): 1 out of 7 assignments used, quality = 0.95: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.9-4.3 9328=91, 3.3/9330=89...(26) HB3 CYS 121 - QD2 LEU 132 far 0 68 0 - 5.5-8.6 HB3 GLU 120 - QD2 LEU 132 far 0 97 0 - 5.7-7.3 HE2 LYS 114 - QD2 LEU 132 far 0 76 0 - 8.4-10.3 HB3 ASP 137 - QD2 LEU 132 far 0 97 0 - 8.6-9.6 HB2 ASN 84 - QD2 LEU 132 far 0 83 0 - 9.1-10.7 HB3 TYR 70 - QD2 LEU 132 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 9576 from cnoeabs.peaks (2.25, 0.40, 25.33 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 132 OK 100 100 100 100 1.8-4.0 9325=64, 3.3/9330=61...(26) HB3 MET 113 + QD2 LEU 132 OK 67 85 80 99 2.2-4.4 1.8/10301=49...(18) HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 5.7-6.5 HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 9577 from cnoeabs.peaks (1.99, 0.40, 25.33 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: QE MET 113 + QD2 LEU 132 OK 100 100 100 100 2.2-3.1 9330=100, 9329/2.1=56...(20) HB3 ARG 124 - QD2 LEU 132 far 0 85 0 - 9.0-10.2 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 9.1-10.1 Violated in 1 structures by 0.00 A. Peak 9578 from cnoeabs.peaks (2.26, 0.59, 23.59 ppm; 5.25 A increased from 4.67 A): 3 out of 5 assignments used, quality = 1.00: HG2 MET 113 + QD1 LEU 132 OK 99 99 100 100 2.2-5.4 9325/2.1=95, 3.3/9329=92...(30) HB3 MET 113 + QD1 LEU 132 OK 93 93 100 100 3.1-5.8 4.2/9329=81, 9324/2.1=79...(23) HG2 GLU 131 + QD1 LEU 132 OK 56 89 65 96 4.8-7.0 8751/8755=87...(6) HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 7.8-8.3 HG3 GLU 81 - QD1 LEU 132 far 0 57 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 9581 from cnoeabs.peaks (3.12, 0.59, 23.59 ppm; 4.33 A): 3 out of 5 assignments used, quality = 1.00: HD2 ARG 109 + QD1 LEU 132 OK 98 100 100 98 2.6-4.2 9338/9329=63...(19) HA LEU 79 + QD1 LEU 132 OK 87 99 90 98 4.7-5.1 4.8/9945=45...(14) HA VAL 80 + QD1 LEU 132 OK 85 85 100 100 2.4-2.7 3.2/9600=84, 9983=77...(32) HA ALA 105 - QD1 LEU 132 far 0 99 0 - 9.1-9.8 HB3 PHE 106 - QD1 LEU 132 far 0 99 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 9583 from cnoeabs.peaks (3.84, 0.59, 23.59 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 133 + QD1 LEU 132 OK 97 97 100 100 3.6-4.0 9620=94, 9666/9685=93...(23) HB2 SER 127 + QD1 LEU 132 OK 43 100 45 95 5.0-6.6 8747/8755=89...(5) HA THR 110 - QD1 LEU 132 far 3 57 5 - 5.1-6.6 HD2 PRO 118 - QD1 LEU 132 far 0 93 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 9584 from cnoeabs.peaks (4.61, 1.92, 40.13 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 129 + HB3 LEU 132 OK 100 100 100 100 2.5-3.0 10267=93, 10269/1.8=82...(10) Violated in 0 structures by 0.00 A. Peak 9585 from cnoeabs.peaks (4.61, 1.26, 40.13 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 129 + HB2 LEU 132 OK 100 100 100 100 3.1-3.8 10269=99, 10267/1.8=94...(12) Violated in 0 structures by 0.00 A. Peak 9591 from cnoeabs.peaks (4.60, 0.40, 25.33 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 129 + QD2 LEU 132 OK 99 99 100 100 2.3-3.4 10270=93, 10267/3.2=51...(11) Violated in 0 structures by 0.00 A. Peak 9592 from cnoeabs.peaks (4.62, 0.59, 23.59 ppm; 5.08 A increased from 4.78 A): 1 out of 4 assignments used, quality = 0.92: HA PRO 129 + QD1 LEU 132 OK 92 92 100 100 4.7-5.3 10270/2.1=84...(12) HG1 THR 110 - QD1 LEU 132 far 0 85 0 - 6.9-9.0 HA GLN 111 - QD1 LEU 132 far 0 85 0 - 8.5-9.7 HA ASN 139 - QD1 LEU 132 far 0 68 0 - 9.3-9.6 Violated in 3 structures by 0.02 A. Peak 9593 from cnoeabs.peaks (0.89, 1.26, 40.13 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB2 LEU 132 OK 100 100 100 100 1.7-1.9 8754=99, 9987/1.8=91...(29) QG2 ILE 136 - HB2 LEU 132 far 0 98 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 9594 from cnoeabs.peaks (0.89, 1.92, 40.13 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB3 LEU 132 OK 100 100 100 100 2.9-3.1 9947=100, 8754/1.8=96...(32) QG2 ILE 136 - HB3 LEU 132 far 0 98 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 9595 from cnoeabs.peaks (0.77, 0.40, 25.33 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.98: QD1 ILE 136 + QD2 LEU 132 OK 97 97 100 100 2.9-3.2 9686=96, 9685/2.1=79...(30) QD1 LEU 79 + QD2 LEU 132 OK 41 92 45 99 3.9-4.4 2.1/8738=68...(22) QG2 VAL 73 - QD2 LEU 132 far 0 97 0 - 6.9-7.6 QG2 THR 74 - QD2 LEU 132 far 0 89 0 - 7.7-8.4 QD2 LEU 126 - QD2 LEU 132 far 0 73 0 - 8.8-9.5 QD1 LEU 108 - QD2 LEU 132 far 0 83 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 9596 from cnoeabs.peaks (0.90, 0.40, 25.33 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.98: QG2 VAL 80 + QD2 LEU 132 OK 98 98 100 100 3.0-3.5 8756=97, 9600/2.1=83...(30) QG2 ILE 136 - QD2 LEU 132 far 0 83 0 - 5.5-5.9 QG2 ILE 91 - QD2 LEU 132 far 0 73 0 - 9.1-9.7 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 9.2-10.5 Violated in 1 structures by 0.00 A. Peak 9597 from cnoeabs.peaks (0.10, 0.59, 23.59 ppm; 5.82 A): 1 out of 1 assignment used, quality = 0.94: QG1 VAL 73 + QD1 LEU 132 OK 94 97 100 97 5.3-5.5 10019/10004=75...(5) Violated in 0 structures by 0.00 A. Peak 9599 from cnoeabs.peaks (1.51, 0.40, 25.33 ppm; 5.19 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 135 + QD2 LEU 132 OK 97 97 100 100 5.0-5.2 9628/2.1=95...(18) HD3 LYS 114 - QD2 LEU 132 far 0 83 0 - 7.9-9.4 Violated in 2 structures by 0.00 A. Peak 9600 from cnoeabs.peaks (0.90, 0.59, 23.59 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.98: QG2 VAL 80 + QD1 LEU 132 OK 98 98 100 100 2.0-2.4 8755=96, 9596/2.1=45...(28) QG2 ILE 136 - QD1 LEU 132 far 0 83 0 - 4.4-4.7 QG2 ILE 91 - QD1 LEU 132 far 0 73 0 - 8.3-8.6 HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 9601 from cnoeabs.peaks (8.44, 3.83, 58.15 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: H ASP 137 + HA GLN 133 OK 99 99 100 100 4.1-4.3 7755=99, 7761/4528=74...(17) Violated in 0 structures by 0.00 A. Peak 9602 from cnoeabs.peaks (4.19, 2.42, 33.16 ppm; 5.03 A increased from 4.02 A): 3 out of 6 assignments used, quality = 0.82: HA PHE 45 + HG3 GLN 47 OK 59 67 100 88 4.2-5.3 4.9/8178=40, 6431/4.9=38...(15) HA ALA 134 + HG2 GLN 133 OK 35 89 40 100 4.8-5.8 ~4566=64, ~4557=64...(22) HA ALA 134 + HG3 GLN 133 OK 31 89 35 100 3.6-5.9 2.8/4566=88, 9649/2.9=58...(21) HA PHE 45 - HG2 GLN 47 far 7 67 10 - 5.2-6.9 HA PHE 43 - HG2 GLN 47 far 0 98 0 - 5.9-7.6 HA PHE 43 - HG3 GLN 47 far 0 98 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 9613 from cnoeabs.peaks (1.66, 3.83, 58.15 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 4.0-4.2 2.1/9666=94, 2.9/4528=76...(12) HG2 ARG 140 - HA GLN 133 far 0 99 0 - 6.9-7.3 HG3 ARG 141 - HA GLN 133 far 0 78 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9614 from cnoeabs.peaks (1.49, 3.83, 58.15 ppm; 5.09 A increased from 4.07 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 134 + HA GLN 133 OK 97 97 100 100 5.0-5.0 7723/3.6=94, 11045=89...(20) Violated in 0 structures by 0.00 A. Peak 9615 from cnoeabs.peaks (1.19, 3.83, 58.15 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9616 from cnoeabs.peaks (0.98, 3.83, 58.15 ppm; 4.76 A increased from 4.23 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 136 + HA GLN 133 OK 97 97 100 100 4.6-4.7 2.1/9666=99, 1.8/9613=90...(13) Violated in 0 structures by 0.00 A. Peak 9617 from cnoeabs.peaks (0.90, 3.83, 58.15 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.92: QG2 ILE 136 + HA GLN 133 OK 92 92 100 100 4.3-4.4 2.1/4528=91, 3.0/9666=85...(17) QG2 VAL 80 - HA GLN 133 far 0 100 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 9618 from cnoeabs.peaks (0.76, 3.83, 58.15 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 136 + HA GLN 133 OK 100 100 100 100 1.8-1.9 9666=100, 2.5/4528=60...(22) QD1 LEU 79 - HA GLN 133 far 0 68 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 9619 from cnoeabs.peaks (0.39, 3.83, 58.15 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 132 + HA GLN 133 OK 99 99 100 100 4.0-4.7 9572=98, 9686/9666=92...(17) Violated in 0 structures by 0.00 A. Peak 9620 from cnoeabs.peaks (0.59, 3.83, 58.15 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + HA GLN 133 OK 99 99 100 100 3.6-4.0 9685/9666=91...(24) QD2 LEU 79 - HA GLN 133 far 0 71 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 9626 from cnoeabs.peaks (1.28, 1.52, 18.21 ppm; 4.38 A increased from 4.12 A): 2 out of 3 assignments used, quality = 0.96: HB2 LEU 132 + QB ALA 135 OK 89 89 100 100 4.6-4.8 2.9/4586=83, 3.2/9628=82...(15) HG12 ILE 83 + QB ALA 135 OK 65 65 100 100 3.9-4.3 2.1/10317=96...(18) HG LEU 87 - QB ALA 135 far 0 76 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 9627 from cnoeabs.peaks (0.80, 1.52, 18.21 ppm; 2.79 A): 1 out of 4 assignments used, quality = 0.94: QG1 VAL 80 + QB ALA 135 OK 94 100 100 94 1.7-1.9 8765/8848=32...(24) QD1 LEU 79 - QB ALA 135 far 0 93 0 - 4.9-5.3 QD2 LEU 126 - QB ALA 135 far 0 100 0 - 9.1-9.7 QG2 THR 74 - QB ALA 135 far 0 96 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 9628 from cnoeabs.peaks (0.59, 1.52, 18.21 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + QB ALA 135 OK 100 100 100 100 2.6-3.0 10421=61, 10004/10317=53...(22) QD2 LEU 79 - QB ALA 135 far 0 65 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 9637 from cnoeabs.peaks (1.90, 1.48, 17.84 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 132 - QB ALA 134 far 0 85 0 - 5.7-5.9 HB ILE 136 - QB ALA 134 far 0 99 0 - 5.9-6.0 HB3 ARG 141 - QB ALA 134 far 0 89 0 - 7.9-8.8 HG13 ILE 83 - QB ALA 134 far 0 98 0 - 8.4-9.0 HB2 ARG 140 - QB ALA 134 far 0 78 0 - 8.4-9.6 HB3 ARG 140 - QB ALA 134 far 0 95 0 - 9.8-10.1 Violated in 20 structures by 0.54 A. Peak 9638 from cnoeabs.peaks (2.13, 1.48, 17.84 ppm; 4.19 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.96: HB3 GLN 133 + QB ALA 134 OK 96 96 100 100 3.9-4.2 4.5/7723=61, 9649/2.1=56...(24) HB2 GLN 133 - QB ALA 134 far 0 97 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 9639 from cnoeabs.peaks (2.28, 1.48, 17.84 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLU 131 + QB ALA 134 OK 85 100 85 100 4.0-5.5 4455/4574=85...(8) HG3 PRO 129 - QB ALA 134 far 0 96 0 - 8.4-8.9 HG2 MET 113 - QB ALA 134 far 0 73 0 - 9.2-11.3 HG3 GLU 81 - QB ALA 134 far 0 96 0 - 9.3-9.7 HG3 GLU 142 - QB ALA 134 far 0 100 0 - 9.8-12.2 HB3 MET 113 - QB ALA 134 far 0 100 0 - 9.8-11.9 Violated in 3 structures by 0.12 A. Peak 9640 from cnoeabs.peaks (2.43, 1.48, 17.84 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 131 - QB ALA 134 poor 20 99 20 - 3.4-5.1 HB3 GLU 131 - QB ALA 134 poor 17 87 20 - 3.6-5.0 HG3 GLN 133 - QB ALA 134 far 0 92 0 - 4.6-6.2 HG2 GLN 133 - QB ALA 134 far 0 93 0 - 5.2-6.0 Violated in 13 structures by 0.17 A. Peak 9641 from cnoeabs.peaks (2.75, 1.48, 17.84 ppm; 4.49 A increased from 3.99 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 137 + QB ALA 134 OK 99 99 100 100 4.3-4.4 4573/2.1=93, 9707=78...(13) HB3 ASN 84 - QB ALA 134 far 0 60 0 - 5.9-7.3 HG3 MET 113 - QB ALA 134 far 0 100 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 9643 from cnoeabs.peaks (1.76, 1.52, 18.21 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.95: HB ILE 83 + QB ALA 135 OK 95 95 100 100 1.8-1.9 2.1/10319=91...(21) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 6.2-6.4 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 9644 from cnoeabs.peaks (1.92, 1.52, 18.21 ppm; 4.15 A increased from 3.91 A): 2 out of 7 assignments used, quality = 1.00: HG13 ILE 83 + QB ALA 135 OK 100 100 100 100 3.8-4.2 2.1/10317=93...(21) HB ILE 136 + QB ALA 135 OK 100 100 100 100 4.6-4.7 2.5/9689=82...(19) HB3 LEU 132 - QB ALA 135 far 0 99 0 - 5.1-5.3 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 7.9-8.7 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 8.1-8.4 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.4-9.0 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 9645 from cnoeabs.peaks (2.76, 1.52, 18.21 ppm; 5.54 A): 2 out of 3 assignments used, quality = 0.98: HB3 ASN 84 + QB ALA 135 OK 92 92 100 100 2.9-4.3 3.5/8848=93...(13) HB3 ASP 137 + QB ALA 135 OK 78 83 95 100 5.9-6.1 3.8/10450=71...(11) HG3 MET 113 - QB ALA 135 far 0 89 0 - 6.1-9.2 Violated in 0 structures by 0.00 A. Peak 9646 from cnoeabs.peaks (3.14, 1.52, 18.21 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 80 + QB ALA 135 OK 100 100 100 100 2.6-2.8 3.2/9627=77...(21) HD2 ARG 109 - QB ALA 135 far 0 65 0 - 5.1-6.0 HA LEU 79 - QB ALA 135 far 0 90 0 - 6.3-6.6 HB3 PHE 106 - QB ALA 135 far 0 89 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 9648 from cnoeabs.peaks (2.42, 4.21, 54.36 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.51: HG3 GLN 133 + HA ALA 134 OK 35 100 35 100 3.6-5.9 4566/2.8=77, 2.9/9649=58...(21) HG2 GLN 133 + HA ALA 134 OK 25 100 25 100 4.8-5.8 2.9/9649=58, ~4566=53...(22) HG3 GLU 131 - HA ALA 134 far 0 78 0 - 6.5-8.0 Violated in 13 structures by 0.39 A. Peak 9649 from cnoeabs.peaks (2.13, 4.21, 54.36 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.89: HB3 GLN 133 + HA ALA 134 OK 89 89 100 100 4.0-4.4 9638/2.1=88, 7716/2.8=48...(21) HB2 GLN 133 - HA ALA 134 far 5 90 5 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 9653 from cnoeabs.peaks (3.83, 1.52, 18.21 ppm; 5.25 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 133 + QB ALA 135 OK 100 100 100 100 4.7-4.9 9666/9689=93...(15) HB2 SER 127 - QB ALA 135 far 0 97 0 - 5.9-6.3 HA THR 110 - QB ALA 135 far 0 83 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 9654 from cnoeabs.peaks (3.69, 1.52, 18.21 ppm; 4.35 A): 2 out of 2 assignments used, quality = 0.97: HA ILE 136 + QB ALA 135 OK 90 90 100 100 3.7-3.9 2.9/7745=87, 9693=85...(18) HA ILE 83 + QB ALA 135 OK 73 73 100 100 4.1-4.3 3.2/10319=88...(18) Violated in 0 structures by 0.00 A. Peak 9657 from cnoeabs.peaks (7.69, 1.52, 18.21 ppm; 4.58 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: H ALA 134 + QB ALA 135 OK 100 100 100 100 4.2-4.4 7724/4587=95...(18) HD21 ASN 128 - QB ALA 135 far 0 60 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 9658 from cnoeabs.peaks (7.41, 1.52, 18.21 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.85: HD22 ASN 84 + QB ALA 135 OK 85 85 100 100 2.3-3.5 1.7/8848=88, 8845=77...(10) Violated in 0 structures by 0.00 A. Peak 9659 from cnoeabs.peaks (6.63, 1.52, 18.21 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: HD21 ASN 84 + QB ALA 135 OK 97 97 100 100 1.8-2.6 8848=96, 1.7/8845=73...(9) Violated in 0 structures by 0.00 A. Peak 9660 from cnoeabs.peaks (8.05, 1.48, 17.84 ppm; 4.52 A increased from 3.81 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QB ALA 134 OK 99 99 100 100 4.4-4.4 7714/7723=94...(14) Violated in 0 structures by 0.00 A. Peak 9661 from cnoeabs.peaks (8.20, 1.48, 17.84 ppm; 4.59 A increased from 3.87 A): 2 out of 4 assignments used, quality = 0.99: H GLU 131 + QB ALA 134 OK 94 95 100 100 4.7-4.9 3.0/4574=93...(11) H ILE 136 + QB ALA 134 OK 83 83 100 100 4.5-4.6 3.1/4578=91...(16) H ARG 141 - QB ALA 134 far 0 100 0 - 8.4-8.7 H GLU 142 - QB ALA 134 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 9663 from cnoeabs.peaks (7.71, 0.76, 13.00 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.99: H LEU 132 + QD1 ILE 136 OK 97 97 100 100 4.8-5.1 2.8/9667=83, 4.1/9685=82...(10) H ALA 134 + QD1 ILE 136 OK 73 73 100 100 3.9-4.1 3.6/9666=85...(18) HD21 ASN 128 - QD1 ILE 136 far 0 100 0 - 8.7-9.6 H PHE 106 - QD1 ILE 136 far 0 83 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9664 from cnoeabs.peaks (6.81, 0.76, 13.00 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.5-3.8 1.7/10453=75...(17) HZ2 TRP 88 - QD1 ILE 136 far 0 87 0 - 5.4-5.9 QE TYR 112 - QD1 ILE 136 far 0 76 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 9665 from cnoeabs.peaks (6.82, 0.88, 16.73 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.93: HE21 GLN 133 + QG2 ILE 136 OK 93 93 100 100 3.1-3.4 1.7/9607=73, 9610=47...(15) HZ2 TRP 88 - QG2 ILE 136 far 0 100 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 9666 from cnoeabs.peaks (3.84, 0.76, 13.00 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 133 + QD1 ILE 136 OK 99 99 100 100 1.8-1.9 9618=77, 4528/2.5=51...(22) HA THR 110 - QD1 ILE 136 far 0 68 0 - 5.6-6.5 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 7.2-7.8 HD2 PRO 118 - QD1 ILE 136 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 9667 from cnoeabs.peaks (4.05, 0.76, 13.00 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.76: HA LEU 132 + QD1 ILE 136 OK 76 76 100 100 3.2-3.5 4.0/9685=93, 3.7/9688=92...(14) HD3 PRO 118 - QD1 ILE 136 far 0 97 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 9668 from cnoeabs.peaks (3.30, 0.76, 13.00 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 136 OK 100 100 100 100 2.3-4.3 1.8/9669=99, 9275=57...(28) HB2 TRP 88 - QD1 ILE 136 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9669 from cnoeabs.peaks (3.09, 0.76, 13.00 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.65: HD2 ARG 109 + QD1 ILE 136 OK 65 65 100 100 2.5-3.5 1.8/9668=69...(25) HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 7.6-8.1 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 7.8-9.5 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.7-9.1 HA ALA 105 - QD1 ILE 136 far 0 76 0 - 9.2-10.0 HB3 TRP 88 - QD1 ILE 136 far 0 85 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 9670 from cnoeabs.peaks (2.75, 0.76, 13.00 ppm; 5.16 A): 2 out of 5 assignments used, quality = 0.96: HG3 MET 113 + QD1 ILE 136 OK 94 99 95 100 3.9-6.0 3.3/10341=97...(15) HB3 ASP 137 + QD1 ILE 136 OK 29 98 30 100 5.0-5.9 7768/7765=87...(20) HB3 ASN 84 - QD1 ILE 136 far 0 68 0 - 6.5-8.1 HB3 GLU 120 - QD1 ILE 136 far 0 60 0 - 9.1-10.4 HE2 LYS 114 - QD1 ILE 136 far 0 100 0 - 9.5-11.8 Violated in 1 structures by 0.00 A. Peak 9671 from cnoeabs.peaks (2.42, 0.76, 13.00 ppm; 4.67 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 133 + QD1 ILE 136 OK 100 100 100 100 5.0-5.2 1.8/10306=87...(20) HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.8-4.2 10429=100, 4.0/9666=75...(19) HG3 GLU 131 - QD1 ILE 136 far 0 87 0 - 6.0-7.5 HB3 GLU 131 - QD1 ILE 136 far 0 57 0 - 7.0-7.7 HB3 PRO 118 - QD1 ILE 136 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 9672 from cnoeabs.peaks (2.17, 0.76, 13.00 ppm; 5.03 A): 3 out of 5 assignments used, quality = 0.95: HB2 MET 113 + QD1 ILE 136 OK 66 78 85 99 4.8-5.9 4.2/10341=85...(6) HB3 GLN 133 + QD1 ILE 136 OK 63 63 100 100 4.3-4.5 3.0/9666=95, 2.9/9671=80...(27) HB2 GLN 133 + QD1 ILE 136 OK 60 60 100 100 3.9-4.1 3.0/9666=95, 2.9/9671=80...(27) HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 9.0-9.4 HB3 LYS 86 - QD1 ILE 136 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 9674 from cnoeabs.peaks (2.42, 1.91, 37.90 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + HB ILE 136 OK 100 100 100 100 4.1-4.2 10306/2.5=93...(14) HG2 GLN 133 + HB ILE 136 OK 100 100 100 100 5.5-5.7 4.0/4528=84, ~10306=72...(18) HG3 GLU 131 - HB ILE 136 far 0 76 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 9675 from cnoeabs.peaks (2.73, 1.91, 37.90 ppm; 6.52 A): 1 out of 3 assignments used, quality = 0.93: HB3 ASP 137 + HB ILE 136 OK 93 93 100 100 4.2-5.3 3.8/7761=100, ~9676=90...(20) HG3 MET 113 - HB ILE 136 far 0 89 0 - 7.3-8.8 HB2 ASN 84 - HB ILE 136 far 0 90 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9676 from cnoeabs.peaks (2.76, 0.88, 16.73 ppm; 5.48 A increased from 5.15 A): 1 out of 5 assignments used, quality = 0.96: HB3 ASP 137 + QG2 ILE 136 OK 96 96 100 100 4.6-5.4 3.0/9679=96, 1.8/9676=96...(19) HG3 MET 113 - QG2 ILE 136 far 0 98 0 - 6.2-7.7 HB3 ASN 84 - QG2 ILE 136 far 0 76 0 - 8.1-9.8 HE2 LYS 114 - QG2 ILE 136 far 0 100 0 - 9.1-11.8 HG3 GLN 111 - QG2 ILE 136 far 0 78 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 9679 from cnoeabs.peaks (4.47, 0.88, 16.73 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 137 + QG2 ILE 136 OK 100 100 100 100 3.3-3.6 9705=83, 2.9/7762=56...(31) HA SER 103 - QG2 ILE 136 far 0 100 0 - 9.1-10.4 Violated in 4 structures by 0.01 A. Peak 9681 from cnoeabs.peaks (0.60, 3.71, 64.37 ppm; 5.17 A increased from 4.87 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 132 + HA ILE 136 OK 93 93 100 100 4.8-5.0 9685/4597=94...(16) QD2 LEU 79 - HA ILE 136 far 0 87 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 9682 from cnoeabs.peaks (0.58, 1.91, 37.90 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HB ILE 136 OK 100 100 100 100 4.4-4.5 9685/2.5=99...(24) Violated in 0 structures by 0.00 A. Peak 9683 from cnoeabs.peaks (0.60, 0.88, 16.73 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 132 - QG2 ILE 136 far 0 93 0 - 4.4-4.7 QD2 LEU 79 - QG2 ILE 136 far 0 87 0 - 6.1-6.7 Violated in 20 structures by 0.88 A. Peak 9684 from cnoeabs.peaks (0.59, 1.65, 28.66 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + HG13 ILE 136 OK 99 99 100 100 3.1-3.4 10299=99, 9685/2.1=94...(25) QD2 LEU 79 - HG13 ILE 136 far 0 68 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 9685 from cnoeabs.peaks (0.59, 0.76, 13.00 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 132 + QD1 ILE 136 OK 98 98 100 100 1.6-1.6 10420=55, 2.1/9688=55...(28) QD2 LEU 79 - QD1 ILE 136 far 0 76 0 - 3.9-4.5 Violated in 0 structures by 0.00 A. Peak 9686 from cnoeabs.peaks (0.41, 0.76, 13.00 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + QD1 ILE 136 OK 98 98 100 100 2.9-3.2 9595=94, 2.1/9685=77...(28) QG2 VAL 82 - QD1 ILE 136 far 0 92 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 9688 from cnoeabs.peaks (1.37, 0.76, 13.00 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.9-2.3 2.1/9685=73, 2.1/9686=61...(23) HB2 ARG 109 - QD1 ILE 136 far 0 97 0 - 5.2-6.1 HB VAL 82 - QD1 ILE 136 far 0 100 0 - 7.0-7.3 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 9689 from cnoeabs.peaks (1.53, 0.76, 13.00 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 135 + QD1 ILE 136 OK 98 98 100 100 2.5-2.8 9628/9685=62...(22) HB3 LEU 79 - QD1 ILE 136 far 0 87 0 - 5.5-6.3 HG3 LYS 85 - QD1 ILE 136 far 0 96 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 9691 from cnoeabs.peaks (1.51, 1.91, 37.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 135 + HB ILE 136 OK 96 96 100 100 4.6-4.7 9689/2.5=98...(20) Violated in 0 structures by 0.00 A. Peak 9692 from cnoeabs.peaks (1.33, 3.71, 64.37 ppm; 5.12 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.78: HG12 ILE 83 + HA ILE 136 OK 78 78 100 99 4.1-4.9 3.2/10658=77, ~7748=51...(12) HG LEU 79 - HA ILE 136 far 0 85 0 - 7.2-7.8 HG2 LYS 85 - HA ILE 136 far 0 99 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9693 from cnoeabs.peaks (1.52, 3.71, 64.37 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 135 + HA ILE 136 OK 100 100 100 100 3.7-3.9 7745/2.9=79...(19) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9703 from cnoeabs.peaks (1.74, 4.46, 56.38 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 140 + HA ASP 137 OK 100 100 100 100 2.0-4.3 10498=98, 7827/7814=73...(16) HB3 ARG 144 - HA ASP 137 far 0 99 0 - 7.7-16.7 HB ILE 83 - HA ASP 137 far 0 90 0 - 8.7-9.0 HB3 ARG 109 - HA ASP 137 far 0 92 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 9704 from cnoeabs.peaks (1.66, 4.46, 56.38 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 140 + HA ASP 137 OK 100 100 100 100 1.8-2.7 1.8/10498=89...(18) HG3 ARG 141 + HA ASP 137 OK 35 68 75 68 3.8-7.2 10468/4.9=28, 10372=21...(8) HG13 ILE 136 - HA ASP 137 far 0 100 0 - 6.5-6.6 HB2 ARG 145 - HA ASP 137 far 0 96 0 - 8.5-19.0 Violated in 0 structures by 0.00 A. Peak 9705 from cnoeabs.peaks (0.85, 4.46, 56.38 ppm; 3.51 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - HA ASP 137 far 0 100 0 - 5.8-6.0 Violated in 20 structures by 2.42 A. Peak 9706 from cnoeabs.peaks (1.91, 2.74, 40.38 ppm; 5.47 A increased from 4.87 A): 3 out of 5 assignments used, quality = 1.00: HB ILE 136 + HB3 ASP 137 OK 100 100 100 100 4.2-5.3 7761/7768=99...(19) HB2 ARG 140 + HB3 ASP 137 OK 65 87 75 100 5.1-7.1 4712/3.0=72, ~4650=55...(19) HB3 ARG 141 + HB3 ASP 137 OK 54 81 80 85 5.1-6.3 9717/10470=42...(8) HB3 ARG 140 - HB3 ASP 137 far 0 89 0 - 6.8-7.2 HB3 LEU 132 - HB3 ASP 137 far 0 92 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 9707 from cnoeabs.peaks (1.47, 2.74, 40.38 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 134 + HB3 ASP 137 OK 99 99 100 100 4.3-4.4 2.1/4573=99, 9641=98...(13) Violated in 0 structures by 0.00 A. Peak 9708 from cnoeabs.peaks (0.89, 2.74, 40.38 ppm; 5.38 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 136 + HB3 ASP 137 OK 97 97 100 100 4.6-5.4 7762/7768=93...(19) QG2 VAL 80 - HB3 ASP 137 far 0 100 0 - 8.6-9.1 Violated in 1 structures by 0.00 A. Peak 9709 from cnoeabs.peaks (1.90, 2.69, 40.38 ppm; 4.91 A): 2 out of 13 assignments used, quality = 0.97: HB ILE 136 + HB2 ASP 137 OK 93 98 95 100 4.2-5.7 7761/7767=90...(16) HB2 ARG 140 + HB2 ASP 137 OK 55 73 75 100 4.8-6.8 4712/4645=50, ~4650=45...(19) HB3 ARG 141 - HB2 ASP 137 far 5 92 5 - 4.7-7.3 HG2 PRO 12 - HB3 ASP 13 far 4 42 10 - 5.2-8.1 HB2 LYS 24 - HB3 ASP 16 far 0 68 0 - 5.9-18.8 HB3 ARG 140 - HB2 ASP 137 far 0 97 0 - 6.4-6.7 HG3 PRO 12 - HB3 ASP 13 far 0 47 0 - 6.7-8.1 HB2 GLN 62 - HB3 ASP 16 far 0 45 0 - 6.9-14.4 HB2 GLN 62 - HB3 ASP 13 far 0 42 0 - 7.3-10.4 HG2 PRO 12 - HB3 ASP 16 far 0 45 0 - 8.6-13.6 HG3 PRO 12 - HB3 ASP 16 far 0 50 0 - 9.0-14.3 HB3 LEU 132 - HB2 ASP 137 far 0 81 0 - 9.2-10.7 HB2 MET 59 - HB3 ASP 13 far 0 53 0 - 9.3-14.7 Violated in 1 structures by 0.02 A. Peak 9710 from cnoeabs.peaks (1.47, 2.69, 40.38 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 134 + HB2 ASP 137 OK 97 97 100 100 4.8-5.0 2.1/4651=99, 9641/1.8=89...(11) HG13 ILE 101 - HB3 ASP 13 far 0 46 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 9711 from cnoeabs.peaks (0.88, 2.69, 40.38 ppm; 5.15 A): 1 out of 10 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ASP 137 OK 100 100 100 100 4.4-5.5 9679/3.0=92...(19) QG1 VAL 63 - HB3 ASP 16 poor 7 34 20 - 3.4-11.1 QG2 ILE 56 - HB3 ASP 16 far 0 61 0 - 5.8-11.4 QG2 ILE 83 - HB2 ASP 137 far 0 78 0 - 6.3-7.0 QG1 VAL 53 - HB3 ASP 16 far 0 36 0 - 6.4-14.8 QG1 VAL 63 - HB3 ASP 13 far 0 32 0 - 7.4-10.9 QG2 ILE 101 - HB3 ASP 13 far 0 64 0 - 7.9-12.9 QG2 VAL 80 - HB2 ASP 137 far 0 90 0 - 8.8-9.8 QG2 ILE 56 - HB3 ASP 13 far 0 58 0 - 9.0-13.0 QD1 ILE 101 - HB3 ASP 13 far 0 62 0 - 9.4-13.0 Violated in 1 structures by 0.02 A. Peak 9713 from cnoeabs.peaks (3.23, 4.46, 56.38 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.97: HD2 ARG 140 + HA ASP 137 OK 85 100 85 100 2.4-5.1 2.9/10498=65...(15) HD3 ARG 140 + HA ASP 137 OK 82 97 85 100 2.6-5.2 2.9/10498=65...(15) HD3 ARG 141 - HA ASP 137 poor 16 81 20 - 4.6-7.7 HD2 ARG 141 - HA ASP 137 poor 9 71 30 42 3.9-7.0 3.0/9704=15, 3.5/4722=11...(6) Violated in 0 structures by 0.00 A. Peak 9715 from cnoeabs.peaks (3.18, 4.26, 60.42 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.90: HD2 ARG 141 + HA SER 138 OK 83 85 100 97 2.8-4.3 3.5/9717=64...(9) HD3 ARG 141 + HA SER 138 OK 41 76 55 98 2.0-5.5 3.5/9717=64...(10) HD3 ARG 144 - HA SER 138 far 0 99 0 - 7.4-16.3 HD2 ARG 144 - HA SER 138 far 0 100 0 - 8.0-16.6 Violated in 0 structures by 0.00 A. Peak 9716 from cnoeabs.peaks (2.68, 4.26, 60.42 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASP 137 - HA SER 138 far 5 90 5 - 4.0-5.6 Violated in 19 structures by 1.04 A. Peak 9717 from cnoeabs.peaks (1.89, 4.26, 60.42 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.96: HB3 ARG 141 + HA SER 138 OK 96 100 100 96 2.6-3.1 1.8/10469=43...(13) HB3 ARG 140 - HA SER 138 far 0 99 0 - 6.9-7.3 HB ILE 136 - HA SER 138 far 0 68 0 - 7.5-7.6 HB2 ARG 144 - HA SER 138 far 0 93 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 9718 from cnoeabs.peaks (1.60, 4.26, 60.42 ppm; 5.50 A increased from 4.63 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HA SER 138 OK 100 100 100 100 4.9-5.3 2.8/9717=97...(12) HG3 ARG 144 - HA SER 138 far 0 92 0 - 8.1-15.0 HG2 ARG 144 - HA SER 138 far 0 100 0 - 8.2-15.2 HG3 ARG 109 - HA SER 138 far 0 76 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 9719 from cnoeabs.peaks (2.77, 4.00, 62.89 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.73: HB3 ASP 137 + HB3 SER 138 OK 73 73 100 99 4.3-5.0 10470/3.0=73...(11) HB3 ASN 84 - HB3 SER 138 far 10 97 10 - 4.7-6.8 HB3 ASN 84 - HB2 SER 138 far 10 97 10 - 5.1-7.2 HB3 ASP 137 - HB2 SER 138 far 0 73 0 - 5.6-6.5 HG3 GLN 111 - HB2 SER 103 far 0 46 0 - 7.1-9.9 Violated in 1 structures by 0.00 A. Peak 9721 from cnoeabs.peaks (1.51, 4.00, 62.89 ppm; 4.43 A increased from 4.17 A): 2 out of 9 assignments used, quality = 0.94: QB ALA 135 + HB3 SER 138 OK 90 92 100 98 4.2-4.6 2.1/4584=46...(14) QB ALA 134 + HB3 SER 138 OK 35 60 95 61 4.6-5.1 9707/9719=37...(3) QB ALA 135 - HB2 SER 138 far 5 92 5 - 4.9-5.6 HG13 ILE 101 - HB3 SER 100 far 0 64 0 - 5.3-6.3 QB ALA 134 - HB2 SER 138 far 0 60 0 - 6.0-6.5 HG13 ILE 101 - HB2 SER 103 far 0 38 0 - 8.3-8.8 HG2 LYS 93 - HB3 SER 100 far 0 62 0 - 9.0-11.7 HG3 LYS 85 - HB2 SER 138 far 0 96 0 - 9.8-10.9 HG3 LYS 85 - HB3 SER 138 far 0 96 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9722 from cnoeabs.peaks (1.89, 4.00, 62.89 ppm; 5.89 A): 3 out of 18 assignments used, quality = 1.00: HB3 ARG 141 + HB2 SER 138 OK 100 100 100 100 4.7-5.3 9717/3.0=98, ~10469=68...(14) HB3 ARG 141 + HB3 SER 138 OK 100 100 100 100 5.1-5.9 9717/3.0=98, ~10469=68...(14) HB ILE 101 + HB2 SER 103 OK 31 46 80 83 6.0-6.7 10544/4.6=46...(6) HB ILE 136 - HB3 SER 138 poor 20 81 25 98 6.4-6.9 4.6/10475=72...(11) HB ILE 101 - HB3 SER 100 far 11 75 15 - 6.2-6.9 HB2 MET 59 - HB2 SER 103 far 0 25 0 - 6.8-10.2 HB3 ARG 89 - HB3 SER 100 far 0 76 0 - 7.0-9.0 HB ILE 136 - HB2 SER 138 far 0 81 0 - 7.7-8.3 HB2 LYS 86 - HB2 SER 138 far 0 71 0 - 8.1-9.6 HB3 ARG 140 - HB3 SER 138 far 0 100 0 - 8.4-8.9 HG13 ILE 83 - HB3 SER 138 far 0 76 0 - 8.6-9.4 HB3 ARG 140 - HB2 SER 138 far 0 100 0 - 8.6-9.1 HB2 ARG 144 - HB2 SER 103 far 0 37 0 - 8.8-19.4 HB2 LYS 86 - HB3 SER 138 far 0 71 0 - 9.0-10.7 HG13 ILE 83 - HB2 SER 138 far 0 76 0 - 9.3-10.1 HB3 LYS 93 - HB3 SER 100 far 0 80 0 - 9.4-11.4 HB3 LYS 85 - HB2 SER 138 far 0 60 0 - 9.5-11.1 HB2 ARG 144 - HB2 SER 138 far 0 85 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 9723 from cnoeabs.peaks (0.87, 4.00, 62.89 ppm; 4.34 A): 2 out of 17 assignments used, quality = 0.79: QG2 ILE 83 + HB3 SER 138 OK 67 87 95 81 4.3-5.1 10319/9721=41...(7) QG2 ILE 101 + HB2 SER 103 OK 37 47 100 79 3.9-4.5 10604/4.6=45...(11) QG2 ILE 83 - HB2 SER 138 far 9 87 10 - 4.9-5.7 QD1 ILE 101 - HB3 SER 100 far 7 73 10 - 4.7-6.3 QG2 ILE 136 - HB3 SER 138 far 0 98 0 - 6.1-6.5 QG2 ILE 101 - HB3 SER 100 far 0 76 0 - 6.6-7.1 QD1 ILE 101 - HB2 SER 103 far 0 45 0 - 6.7-7.5 QG2 ILE 136 - HB2 SER 138 far 0 98 0 - 6.8-7.4 QD1 LEU 97 - HB2 SER 103 far 0 48 0 - 7.5-8.6 QD1 LEU 97 - HB3 SER 100 far 0 78 0 - 7.6-9.9 QG2 VAL 80 - HB3 SER 138 far 0 83 0 - 8.1-8.4 QD2 LEU 97 - HB3 SER 100 far 0 46 0 - 8.2-10.4 QG2 ILE 136 - HB2 SER 103 far 0 47 0 - 8.5-9.6 QG2 VAL 80 - HB2 SER 138 far 0 83 0 - 9.2-9.6 QG2 ILE 83 - HB2 SER 103 far 0 38 0 - 9.3-10.0 QD1 LEU 64 - HB2 SER 103 far 0 43 0 - 9.5-10.6 QD2 LEU 97 - HB2 SER 103 far 0 27 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 9729 from cnoeabs.peaks (0.86, 2.82, 39.01 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.99: QG2 ILE 83 + HB2 ASN 139 OK 98 100 100 98 3.2-3.5 10026=77, 9733/3.5=47...(11) QG2 ILE 136 + HB2 ASN 139 OK 67 71 100 95 3.4-3.8 3.2/4687=37, 10336=30...(18) QG2 ILE 83 - HB3 ASN 139 poor 12 61 20 - 4.1-4.4 QG2 ILE 136 - HB3 ASN 139 far 0 36 0 - 4.7-5.0 HB3 LEU 42 - HB2 ASP 40 far 0 75 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 9741 from cnoeabs.peaks (1.73, 2.82, 39.01 ppm; 4.85 A): 2 out of 9 assignments used, quality = 0.99: HG3 ARG 140 + HB2 ASN 139 OK 99 99 100 99 3.7-5.0 1.8/10365=67...(10) HG3 ARG 140 + HB3 ASN 139 OK 44 60 75 98 4.4-6.0 7827/4.6=67, ~10365=53...(11) HD2 LYS 36 - HB2 ASP 40 poor 16 81 20 - 4.4-7.2 HB3 ARG 144 - HB3 ASN 139 far 6 61 10 - 4.2-14.3 HB3 ARG 144 - HB2 ASN 139 far 5 100 5 - 5.2-15.5 HB ILE 83 - HB2 ASN 139 far 0 85 0 - 6.1-6.5 HB3 ARG 109 - HB2 ASN 139 far 0 96 0 - 6.2-7.3 HB3 ARG 109 - HB3 ASN 139 far 0 55 0 - 6.4-7.6 HB ILE 83 - HB3 ASN 139 far 0 46 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 9742 from cnoeabs.peaks (1.91, 2.82, 39.01 ppm; 5.41 A): 3 out of 12 assignments used, quality = 1.00: HB ILE 136 + HB2 ASN 139 OK 99 99 100 100 5.6-5.8 3.0/4687=82...(17) HB3 ARG 140 + HB2 ASN 139 OK 93 93 100 100 5.8-5.9 2.9/10365=70...(11) HB2 ARG 140 + HB2 ASN 139 OK 81 81 100 100 4.4-5.2 2.9/10365=70...(15) HB2 ARG 140 - HB3 ASN 139 poor 11 43 25 - 5.0-6.1 HB2 LYS 86 - HB3 ASN 139 far 3 57 5 - 5.8-7.8 HB3 ARG 140 - HB3 ASN 139 far 0 52 0 - 6.3-6.5 HB3 ARG 141 - HB2 ASN 139 far 0 87 0 - 6.4-6.9 HB2 LYS 86 - HB2 ASN 139 far 0 97 0 - 6.9-8.8 HB3 ARG 141 - HB3 ASN 139 far 0 47 0 - 7.0-7.2 HG13 ILE 83 - HB2 ASN 139 far 0 99 0 - 7.0-7.7 HB ILE 136 - HB3 ASN 139 far 0 60 0 - 7.3-7.5 HG13 ILE 83 - HB3 ASN 139 far 0 58 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 9754 from cnoeabs.peaks (4.27, 3.97, 45.14 ppm; 5.01 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.79: HA GLU 142 + HA3 GLY 143 OK 79 81 100 98 4.4-4.9 7865/3.0=72, ~7867=43...(9) HA ARG 140 - HA3 GLY 143 lone 0 99 25 1 4.3-8.6 HA SER 138 - HA3 GLY 143 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 9757 from cnoeabs.peaks (6.98, 4.61, 55.75 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.97: HD2 HIS 10 + HA HIS 10 OK 97 100 100 97 2.1-3.9 4.6=73, 9758/3.0=68, 4.0/9=64 HH2 TRP 17 - HA HIS 10 lone 0 94 25 1 2.8-12.9 Violated in 0 structures by 0.00 A. Peak 9758 from cnoeabs.peaks (6.98, 3.05, 30.06 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.88: * HD2 HIS 10 + HB2 HIS 10 OK 88 100 100 88 2.7-3.7 4.0=78, 9757/3.0=47 HH2 TRP 17 - HB2 HIS 10 far 4 85 5 - 2.8-13.4 Violated in 1 structures by 0.00 A. Peak 9759 from cnoeabs.peaks (6.97, 3.10, 30.06 ppm; 4.05 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: HD2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 3.7-3.9 4.0=100 HH2 TRP 17 - HB3 HIS 10 far 8 76 10 - 4.3-14.5 Violated in 0 structures by 0.00 A. Peak 9766 from cnoeabs.peaks (7.30, 1.92, 27.30 ppm; 5.35 A increased from 4.51 A): 2 out of 4 assignments used, quality = 1.00: HZ2 TRP 17 + HG2 PRO 12 OK 95 96 100 100 3.1-5.6 9771/2.3=77...(12) HZ2 TRP 17 + HG3 PRO 12 OK 90 95 95 100 2.0-6.0 9771/2.3=77...(12) QD TYR 115 - HG2 PRO 52 far 0 80 0 - 7.4-10.6 QE PHE 106 - HG13 ILE 83 far 0 61 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 9768 from cnoeabs.peaks (1.25, 4.49, 53.68 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 61 + HA ASP 13 OK 100 100 100 100 2.4-5.5 3.0/8005=89, 3.0/8006=84...(16) HG2 LYS 61 + HA ASP 13 OK 97 97 100 100 1.9-5.3 3.0/8005=89, 3.0/8006=84...(16) HG12 ILE 101 - HA ASP 13 far 0 76 0 - 8.6-11.2 QG2 THR 102 - HA ASP 13 far 0 93 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 9769 from cnoeabs.peaks (4.07, 2.16, 26.52 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 26 + HG LEU 29 OK 100 100 100 100 1.9-2.4 8060/2.1=77, 10917=77...(17) HA GLN 25 - HG LEU 29 far 0 60 0 - 4.9-5.8 HA LYS 24 - HG LEU 29 far 0 96 0 - 7.1-7.7 HA LYS 34 - HG LEU 29 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 9770 from cnoeabs.peaks (8.27, 4.39, 53.18 ppm; 4.86 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.99: H ASP 32 + HA ASP 30 OK 99 99 100 100 4.5-4.9 8087/3.0=79, 10811=75...(6) H VAL 71 - HA ASP 30 far 0 60 0 - 10.0-11.5 Violated in 2 structures by 0.01 A. Peak 9771 from cnoeabs.peaks (7.33, 2.89, 42.22 ppm; 4.52 A increased from 4.25 A): 2 out of 2 assignments used, quality = 0.95: H ARG 35 + HB3 ASP 32 OK 93 93 100 100 2.6-4.5 10796/1.8=81...(10) H ASP 30 + HB3 ASP 32 OK 36 89 65 62 4.6-6.3 8081/6154=47...(4) Violated in 0 structures by 0.00 A. Peak 9772 from cnoeabs.peaks (2.08, 4.64, 52.22 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.99: HG3 PRO 33 + HA ASP 32 OK 95 95 100 100 4.4-4.5 2.3/423=100, 2.3/425=100...(13) HG2 PRO 33 + HA ASP 32 OK 73 73 100 100 4.3-4.6 2.3/423=100, 2.3/425=100...(12) HA ARG 35 - HA ASP 32 far 0 87 0 - 6.8-7.6 HB3 LYS 36 - HA ASP 32 far 0 92 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 9773 from cnoeabs.peaks (8.88, 2.43, 32.01 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.97: H LYS 34 + HB3 PRO 33 OK 97 97 100 100 3.8-4.2 4.3=100 H LYS 34 - HG2 MET 68 far 0 90 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9774 from cnoeabs.peaks (6.96, 1.50, 25.32 ppm; 4.78 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - HG2 LYS 34 far 0 100 0 - 7.5-7.9 Violated in 20 structures by 2.98 A. Peak 9775 from cnoeabs.peaks (2.40, 4.07, 57.19 ppm; 4.06 A): 3 out of 6 assignments used, quality = 0.96: HG3 GLN 25 + HA LEU 26 OK 91 99 95 97 3.2-5.1 227=35, 1.8/219=24...(25) HG2 GLN 25 + HA LEU 26 OK 39 90 45 96 3.9-5.6 1.8/227=31, 219=27...(24) HG3 GLU 37 + HA LYS 34 OK 27 85 35 91 1.9-5.5 1.8/10582=72...(6) HG2 MET 68 - HA LEU 26 far 0 61 0 - 6.5-7.1 HG3 GLN 133 - HA LEU 132 far 0 55 0 - 7.0-7.2 HG2 GLN 133 - HA LEU 132 far 0 53 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 9776 from cnoeabs.peaks (7.05, 2.06, 58.74 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 67 + HA ARG 35 OK 94 97 100 96 2.5-2.9 2.2/9778=61...(14) H MET 68 - HA ARG 35 far 0 76 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 9777 from cnoeabs.peaks (6.96, 2.06, 58.74 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 38 + HA ARG 35 OK 100 100 100 100 3.6-4.2 6260/6252=74...(13) Violated in 0 structures by 0.00 A. Peak 9778 from cnoeabs.peaks (6.84, 2.06, 58.74 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.86: QD PHE 67 + HA ARG 35 OK 86 87 100 99 1.9-2.3 2.2/9776=89...(10) Violated in 0 structures by 0.00 A. Peak 9779 from cnoeabs.peaks (6.71, 1.59, 25.32 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 27 + HG3 LYS 36 OK 94 95 100 100 3.2-4.8 8101/3.8=48...(24) HZ PHE 43 - HG3 LYS 36 far 0 99 0 - 9.4-11.0 Violated in 4 structures by 0.06 A. Peak 9780 from cnoeabs.peaks (6.28, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 38 + HA PHE 38 OK 99 99 100 100 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 3 52 100 5 6.0-7.0 4765=2 Violated in 0 structures by 0.00 A. Peak 9781 from cnoeabs.peaks (2.07, 6.28, 131.30 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.94: HA ARG 35 + QE PHE 38 OK 94 94 100 100 5.4-5.9 9777/2.2=95, 591/4.5=68...(7) HB2 LEU 26 - QE PHE 38 far 0 96 0 - 8.2-9.1 HG2 PRO 118 - QE PHE 38 far 0 78 0 - 8.4-10.8 HG2 GLU 122 - QE PHE 38 far 0 92 0 - 9.6-11.7 HB3 LYS 36 - QE PHE 38 far 0 69 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9782 from cnoeabs.peaks (1.07, 6.28, 131.30 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 26 + QE PHE 38 OK 93 94 100 99 6.0-6.4 8121/8129=84...(7) QG2 VAL 53 + QE PHE 38 OK 24 91 45 57 6.9-8.0 11219/5562=31...(3) HG2 ARG 35 - QE PHE 38 far 15 97 15 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 9783 from cnoeabs.peaks (0.90, 6.28, 131.30 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.62: QD2 LEU 29 + QE PHE 38 OK 62 90 100 68 7.0-7.4 11232/8397=50...(3) QG2 ILE 91 - QE PHE 38 far 0 66 0 - 7.5-7.8 QG1 VAL 53 - QE PHE 38 far 0 97 0 - 7.5-8.1 QG2 VAL 63 - QE PHE 38 far 0 66 0 - 7.9-8.9 QD1 LEU 97 - QE PHE 38 far 0 76 0 - 10.0-10.9 Violated in 20 structures by 0.33 A. Peak 9784 from cnoeabs.peaks (0.65, 6.28, 131.30 ppm; 6.22 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 39 + QE PHE 38 OK 78 78 100 100 1.9-2.0 ~8126=82, ~10757=78...(25) QD2 LEU 66 + QE PHE 38 OK 75 76 100 99 4.2-5.6 2.1/11157=60, 11158=50...(14) QD1 LEU 126 - QE PHE 38 far 0 93 0 - 7.2-7.8 QD2 LEU 64 - QE PHE 38 far 0 86 0 - 7.4-8.1 QD2 LEU 79 - QE PHE 38 far 0 58 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9789 from cnoeabs.peaks (1.02, 6.23, 129.00 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 116 + HZ PHE 38 OK 94 94 100 100 2.2-3.3 9400=91, 2.1/4740=72...(15) HB2 LEU 116 - HZ PHE 38 far 0 90 0 - 5.0-6.2 QD2 LEU 69 - HZ PHE 38 far 0 95 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 9790 from cnoeabs.peaks (3.86, 0.02, 26.33 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 36 + QD1 LEU 39 OK 98 98 100 100 3.3-4.1 8104=95, 6253/6267=59...(22) HA MET 68 - QD1 LEU 39 far 0 87 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 9791 from cnoeabs.peaks (3.48, 4.16, 62.87 ppm; 4.97 A increased from 4.68 A): 2 out of 2 assignments used, quality = 0.74: HB3 PHE 45 + HB2 SER 44 OK 53 83 100 64 4.7-5.2 3.5/1010=39...(4) HB3 PHE 45 + HB3 SER 44 OK 45 83 85 63 5.2-6.4 3.5/1010=38...(4) Violated in 0 structures by 0.00 A. Peak 9792 from cnoeabs.peaks (2.42, 4.16, 62.87 ppm; 5.46 A): 3 out of 6 assignments used, quality = 1.00: HG3 GLN 47 + HB3 SER 44 OK 100 100 100 100 4.4-5.0 8178/3.0=62, ~1099=48...(21) HG3 GLN 47 + HB2 SER 44 OK 100 100 100 100 5.3-6.0 8178/3.0=62, ~1099=48...(21) HG2 GLN 47 + HB3 SER 44 OK 55 100 55 100 3.7-6.4 ~1099=48, ~8178=47...(21) HG2 GLN 47 - HB2 SER 44 far 15 100 15 - 4.8-7.5 QE MET 46 - HB2 SER 44 far 0 100 0 - 8.1-8.4 QE MET 46 - HB3 SER 44 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 9794 from cnoeabs.peaks (2.44, 4.47, 61.36 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.98: HG3 GLN 47 + HA SER 44 OK 94 96 100 99 3.0-3.6 8178=62, 3.0/1099=48...(15) HG2 GLN 47 + HA SER 44 OK 61 96 65 99 2.0-4.8 1.8/8178=54, 3.0/1099=48...(14) QE MET 46 - HA SER 44 far 0 83 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 9800 from cnoeabs.peaks (2.39, 1.60, 25.35 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.91: HG3 GLU 37 + HG3 LYS 36 OK 91 92 100 99 2.5-4.9 6230/6221=62, ~10800=53...(12) HG2 MET 46 - HG3 LYS 48 far 0 100 0 - 7.0-9.1 QE MET 46 - HG3 LYS 48 far 0 71 0 - 7.6-9.8 HB3 PRO 118 - HG3 LYS 48 far 0 68 0 - 8.5-12.3 Violated in 4 structures by 0.05 A. Peak 9801 from cnoeabs.peaks (2.39, 1.45, 25.35 ppm; 5.25 A): 0 out of 3 assignments used, quality = 0.00: HG2 MET 46 - HG2 LYS 48 far 0 100 0 - 6.5-9.3 QE MET 46 - HG2 LYS 48 far 0 71 0 - 7.1-10.0 HB3 PRO 118 - HG2 LYS 48 far 0 68 0 - 8.6-12.4 Violated in 20 structures by 2.24 A. Peak 9802 from cnoeabs.peaks (3.90, 1.61, 26.78 ppm; 4.64 A): 1 out of 6 assignments used, quality = 1.00: HA MET 46 + HG3 ARG 49 OK 100 100 100 100 2.3-4.1 11505=100, 11506/1.8=89...(16) HA TYR 112 - HG LEU 108 far 0 88 0 - 7.6-8.4 HA LYS 86 - HG LEU 108 far 0 48 0 - 8.6-10.0 HA LYS 86 - HG3 ARG 144 far 0 32 0 - 9.3-18.5 HD3 PRO 98 - HG LEU 108 far 0 91 0 - 9.3-10.5 HA LYS 86 - HG2 ARG 144 far 0 24 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 9803 from cnoeabs.peaks (7.49, 2.07, 44.17 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HE ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 47 - HD2 ARG 49 far 0 99 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 9804 from cnoeabs.peaks (7.11, 2.07, 44.17 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 45 + HD2 ARG 49 OK 96 97 100 100 3.0-4.7 9828/1.8=86...(12) QD TYR 70 - HD2 ARG 49 far 0 60 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 9806 from cnoeabs.peaks (2.35, 4.10, 62.73 ppm; 4.95 A): 3 out of 5 assignments used, quality = 1.00: HB3 GLN 47 + HA PRO 52 OK 97 97 100 100 2.8-3.7 2.9/8174=82, ~10678=55...(12) HB2 GLN 47 + HA PRO 52 OK 97 97 100 100 2.6-3.0 2.9/8174=82...(11) HB2 PRO 98 + HA THR 99 OK 96 96 100 100 4.9-5.4 7163/3.0=83, 8305/3.2=74...(17) HB2 GLN 47 - HA VAL 53 far 0 48 0 - 6.5-7.2 HB3 GLN 47 - HA VAL 53 far 0 48 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 9807 from cnoeabs.peaks (7.15, 4.08, 62.40 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 115 + HA VAL 53 OK 99 99 100 100 1.9-4.7 9808/1397=85...(16) QE TYR 115 - HA PRO 52 far 0 51 0 - 6.1-8.1 Violated in 0 structures by 0.00 A. Peak 9808 from cnoeabs.peaks (7.16, 1.05, 21.00 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + QG2 VAL 53 OK 100 100 100 100 2.4-3.6 9356/2.1=73, 2.2/8236=71...(17) QD TYR 117 - QG2 VAL 53 far 0 97 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 9809 from cnoeabs.peaks (7.00, 1.05, 21.00 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 43 + QG2 VAL 53 OK 100 100 100 100 3.0-4.0 11219=95, 10632/2.1=78...(17) HZ PHE 45 - QG2 VAL 53 far 0 98 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 9810 from cnoeabs.peaks (3.79, 4.08, 62.40 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.53: HA GLN 47 + HA PRO 52 OK 53 53 100 100 1.9-2.5 8174=90, 10674/2.3=86...(15) HA3 GLY 50 - HA PRO 52 far 0 29 0 - 6.1-6.6 HA GLN 47 - HA VAL 53 far 0 100 0 - 6.2-6.7 HA3 GLY 50 - HA VAL 53 far 0 68 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 9812 from cnoeabs.peaks (8.29, 0.56, 11.03 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H LEU 64 + QD1 ILE 58 OK 99 100 100 99 3.3-3.9 3.6/8284=63...(9) H THR 18 - QD1 ILE 58 far 0 90 0 - 6.1-8.6 H GLN 25 - QD1 ILE 58 far 0 96 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 9813 from cnoeabs.peaks (6.90, 0.56, 11.03 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.71: HZ PHE 23 + QD1 ILE 58 OK 71 85 100 83 2.2-3.8 11200/10135=33...(10) HD2 HIS 14 - QD1 ILE 58 far 15 100 15 - 3.9-10.0 HE21 GLN 25 - QD1 ILE 58 far 0 99 0 - 5.3-8.5 HE21 GLN 111 - QD1 ILE 58 far 0 93 0 - 7.7-9.6 ! HE21 GLN 22 - QD1 ILE 58 far 0 100 0 - 8.9-12.0 H LEU 29 - QD1 ILE 58 far 0 97 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9814 from cnoeabs.peaks (6.57, 0.56, 11.03 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 22 - QD1 ILE 58 far 0 92 0 - 9.0-11.7 Violated in 20 structures by 5.84 A. Peak 9815 from cnoeabs.peaks (1.98, 0.56, 11.03 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.99: HB VAL 63 + QD1 ILE 58 OK 98 98 100 100 1.9-2.1 2.1/8350=82, 2.1/8351=75...(21) HB ILE 56 + QD1 ILE 58 OK 55 68 100 81 2.7-3.3 2.1/10135=65...(4) QE MET 11 - QD1 ILE 58 far 0 81 0 - 4.9-9.0 HB2 LYS 61 - QD1 ILE 58 far 0 73 0 - 6.2-6.8 QE MET 59 - QD1 ILE 58 far 0 99 0 - 6.8-7.7 HB3 MET 11 - QD1 ILE 58 far 0 85 0 - 8.3-13.3 HB2 GLN 111 - QD1 ILE 58 far 0 90 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 9816 from cnoeabs.peaks (4.25, 1.34, 16.46 ppm; 6.11 A increased from 5.43 A): 1 out of 4 assignments used, quality = 0.99: HB THR 92 + QB ALA 60 OK 99 99 100 100 5.6-5.9 9113/11585=92...(5) HB THR 99 - QB ALA 60 far 0 90 0 - 7.1-8.1 HB THR 102 - QB ALA 60 far 0 89 0 - 7.2-8.4 HA LEU 95 - QB ALA 60 far 0 78 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 9817 from cnoeabs.peaks (4.50, 2.07, 30.27 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.94: HA ASP 13 + HB3 LYS 61 OK 94 95 100 100 3.4-4.5 8005/1.8=87, 8006=85...(13) HA HIS 14 - HB3 LYS 61 far 0 96 0 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 9818 from cnoeabs.peaks (4.48, 1.59, 28.90 ppm; 5.22 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 13 + HD2 LYS 61 OK 98 98 100 100 2.0-5.2 8005/3.6=80, 8006/3.6=76...(16) HA ASP 13 + HD3 LYS 61 OK 98 98 100 100 2.5-5.6 8005/3.6=80, 8006/3.6=76...(16) Violated in 0 structures by 0.00 A. Peak 9820 from cnoeabs.peaks (4.50, 3.62, 57.62 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 13 + HA LYS 61 OK 95 95 100 100 2.1-4.5 9772=90, 8005/3.0=83...(14) HA HIS 14 - HA LYS 61 lone 3 96 75 4 3.7-8.0 8293/8279=1 Violated in 0 structures by 0.00 A. Peak 9821 from cnoeabs.peaks (7.16, 3.34, 49.96 ppm; 6.79 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 115 + HD3 PRO 57 OK 100 100 100 100 1.8-3.1 9352/2.3=100...(16) QE TYR 115 + HD2 PRO 57 OK 100 100 100 100 2.4-4.1 9352/2.3=100...(16) Violated in 0 structures by 0.00 A. Peak 9822 from cnoeabs.peaks (1.95, 3.34, 49.96 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: HB ILE 56 + HD2 PRO 57 OK 99 99 100 100 3.7-4.1 4.8=90, 3.2/8253=66...(31) HB ILE 56 + HD3 PRO 57 OK 99 99 100 100 4.7-5.0 4.8=90, ~11020=56...(32) Violated in 0 structures by 0.00 A. Peak 9823 from cnoeabs.peaks (0.65, 3.34, 49.96 ppm; 4.62 A): 4 out of 7 assignments used, quality = 1.00: QD2 LEU 66 + HD3 PRO 57 OK 93 93 100 100 3.7-5.0 8402/1.8=69, 9901/4.2=56...(16) QD2 LEU 66 + HD2 PRO 57 OK 92 92 100 100 2.5-4.5 8402=63, 9901/4.2=56...(17) QD2 LEU 64 + HD3 PRO 57 OK 76 76 100 100 3.6-4.2 8267/2.3=72...(30) QD2 LEU 64 + HD2 PRO 57 OK 75 75 100 100 2.9-3.8 8267/2.3=72...(30) QD2 LEU 39 - HD2 PRO 57 far 0 94 0 - 7.0-7.5 QD2 LEU 39 - HD3 PRO 57 far 0 95 0 - 8.0-8.5 HB3 LEU 116 - HD2 PRO 57 far 0 72 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9824 from cnoeabs.peaks (1.59, 0.58, 16.80 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: HD3 LYS 61 - QG2 ILE 58 far 15 100 15 - 3.9-6.8 HD2 LYS 61 - QG2 ILE 58 far 0 100 0 - 4.8-6.8 HB3 LEU 64 - QG2 ILE 58 far 0 73 0 - 5.8-6.0 HB2 LEU 97 - QG2 ILE 58 far 0 95 0 - 7.4-8.2 HG LEU 108 - QG2 ILE 58 far 0 92 0 - 9.8-11.1 Violated in 19 structures by 0.69 A. Peak 9825 from cnoeabs.peaks (8.66, 1.28, 26.45 ppm; 6.33 A): 1 out of 3 assignments used, quality = 0.20: H ILE 56 + HG12 ILE 58 OK 20 100 100 20 4.4-5.8 6518/3.2=19 H ILE 56 - HG13 ILE 58 poor 19 99 95 20 5.5-7.1 6518/3.2=19 H THR 92 - HG LEU 87 far 0 43 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 9826 from cnoeabs.peaks (8.96, 1.28, 26.45 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: H MET 59 + HG12 ILE 58 OK 97 97 100 100 4.9-5.2 1592/2.1=91, 1568/3.2=89...(11) H MET 59 + HG13 ILE 58 OK 94 94 100 100 5.7-5.8 1592/2.1=91, 1568/3.2=89...(12) Violated in 0 structures by 0.00 A. Peak 9827 from cnoeabs.peaks (0.58, 1.26, 25.29 ppm; 5.11 A increased from 4.54 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + HG2 LYS 61 OK 97 97 100 100 4.4-5.6 8279/3.8=85, 8273/3.0=80...(8) QG2 ILE 58 + HG3 LYS 61 OK 95 100 95 100 4.5-5.7 8279/3.8=85, 8273/3.0=80...(8) QD1 ILE 58 - HG3 LYS 61 far 0 71 0 - 6.9-8.3 QD1 ILE 58 - HG2 LYS 61 far 0 67 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 9828 from cnoeabs.peaks (1.32, 2.29, 33.54 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 60 + HG3 GLN 62 OK 85 92 100 93 3.1-4.0 9852=43, 8315/4.9=40...(10) QB ALA 60 + HG2 GLN 62 OK 85 91 100 94 2.3-3.1 9852=43, 8315/4.9=40...(10) Violated in 0 structures by 0.00 A. Peak 9829 from cnoeabs.peaks (2.09, 0.93, 20.65 ppm; 3.84 A increased from 3.07 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 25 + QG2 VAL 63 OK 100 100 100 100 2.7-4.0 1.8/9830=66, ~9873=49...(27) HB2 LEU 26 + QG2 VAL 63 OK 72 81 90 99 3.8-4.5 3.0/8352=64, 3.9/8367=46...(18) HB3 GLN 62 - QG2 VAL 63 far 0 71 0 - 5.1-5.5 HB VAL 53 - QG2 VAL 63 far 0 100 0 - 7.8-9.1 HB3 LYS 61 - QG2 VAL 63 far 0 83 0 - 9.0-9.3 HB3 LYS 36 - QG2 VAL 63 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 9830 from cnoeabs.peaks (2.18, 0.93, 20.65 ppm; 4.14 A increased from 3.31 A): 1 out of 3 assignments used, quality = 0.85: HB2 GLN 25 + QG2 VAL 63 OK 85 85 100 100 2.2-4.5 1.8/9867=85, 9873/2.1=84...(26) HG LEU 29 - QG2 VAL 63 far 0 63 0 - 5.2-5.7 HB3 PRO 57 - QG2 VAL 63 far 0 100 0 - 6.7-7.0 Violated in 1 structures by 0.02 A. Peak 9831 from cnoeabs.peaks (4.16, 0.93, 20.65 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.93: HA LEU 64 + QG2 VAL 63 OK 93 93 100 100 3.6-3.8 3.0/1807=94, 9875/2.1=78...(12) Violated in 0 structures by 0.00 A. Peak 9832 from cnoeabs.peaks (7.81, 0.91, 21.64 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.88: H LEU 26 + QG1 VAL 63 OK 88 89 100 100 3.3-3.9 8367/2.1=81, 4.6/9873=50...(17) H TRP 17 - QG1 VAL 63 far 0 63 0 - 5.1-8.9 H TYR 27 - QG1 VAL 63 far 0 97 0 - 5.6-6.1 H SER 44 - QG1 VAL 53 far 0 63 0 - 6.3-7.2 H LEU 26 - QG1 VAL 53 far 0 52 0 - 7.5-8.4 H TRP 17 - QG1 VAL 53 far 0 34 0 - 8.0-14.2 H TYR 27 - QG1 VAL 53 far 0 60 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 9834 from cnoeabs.peaks (7.94, 0.93, 20.65 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 9835 from cnoeabs.peaks (6.88, 0.93, 20.65 ppm; 4.83 A increased from 4.55 A): 2 out of 7 assignments used, quality = 0.99: HZ PHE 23 + QG2 VAL 63 OK 96 100 100 96 4.1-4.9 ~10635=59, 9813/8351=53...(10) HE21 GLN 25 + QG2 VAL 63 OK 72 97 75 99 1.8-6.2 4.4/9867=64, 4.4/9830=59...(15) HE21 GLN 62 - QG2 VAL 63 far 0 71 0 - 5.7-6.9 H LEU 29 - QG2 VAL 63 far 0 63 0 - 6.4-7.0 HE21 GLN 22 - QG2 VAL 63 far 0 87 0 - 6.4-10.3 HE21 GLN 111 - QG2 VAL 63 far 0 100 0 - 7.4-9.8 HD2 HIS 14 - QG2 VAL 63 far 0 92 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 9836 from cnoeabs.peaks (6.89, 0.91, 21.64 ppm; 5.06 A increased from 4.04 A): 2 out of 11 assignments used, quality = 1.00: HE21 GLN 25 + QG1 VAL 63 OK 100 100 100 100 2.8-5.3 4.4/9873=71, 3.5/8361=50...(18) HZ PHE 23 + QG1 VAL 63 OK 93 96 100 98 3.0-5.5 9813/8350=75...(11) HZ PHE 23 - QG1 VAL 53 far 3 58 5 - 5.3-9.2 HE21 GLN 111 - QG1 VAL 53 far 0 63 0 - 5.7-9.6 HD2 HIS 14 - QG1 VAL 63 far 0 100 0 - 6.1-12.3 HE21 GLN 22 - QG1 VAL 63 far 0 99 0 - 7.1-10.0 H LEU 29 - QG1 VAL 63 far 0 87 0 - 7.1-7.6 HE21 GLN 25 - QG1 VAL 53 far 0 65 0 - 7.2-12.9 HE21 GLN 22 - QG1 VAL 53 far 0 62 0 - 7.4-12.4 HE22 GLN 47 - QG1 VAL 53 far 0 57 0 - 7.9-10.5 HE21 GLN 111 - QG1 VAL 63 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 9838 from cnoeabs.peaks (0.77, 4.17, 53.78 ppm; 5.50 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.91: QD2 LEU 95 + HA LEU 64 OK 91 97 100 93 5.1-5.5 9853/6622=85...(5) QD1 LEU 108 - HA LEU 64 far 0 81 0 - 7.0-7.5 QD2 LEU 72 - HA LEU 64 far 0 99 0 - 8.9-9.4 QG2 VAL 73 - HA LEU 64 far 0 96 0 - 9.0-9.5 Violated in 1 structures by 0.00 A. Peak 9839 from cnoeabs.peaks (3.07, 0.64, 24.26 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.98: HA2 GLY 78 + QD1 LEU 126 OK 98 98 100 100 1.9-2.5 1.8/10253=88, 8704=85...(21) HA TYR 119 - QD1 LEU 126 far 0 97 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 9840 from cnoeabs.peaks (4.01, 0.63, 25.34 ppm; 5.65 A increased from 5.02 A): 3 out of 6 assignments used, quality = 1.00: HB THR 107 + QD2 LEU 64 OK 100 100 100 100 4.9-5.4 2.1/10916=100...(14) HA VAL 63 + QD2 LEU 64 OK 95 96 100 99 5.5-5.9 3.6/9845=85, ~8353=62...(11) HA LEU 69 + QD2 LEU 64 OK 90 90 100 100 5.8-6.0 3.9/11015=95...(8) HA MET 113 - QD2 LEU 64 far 0 92 0 - 7.3-8.3 HA LYS 114 - QD2 LEU 64 far 0 92 0 - 7.9-8.7 HB2 SER 103 - QD2 LEU 64 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 9841 from cnoeabs.peaks (3.71, 0.63, 25.34 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 108 + QD2 LEU 64 OK 98 98 100 100 2.8-3.3 11017=95, 10224/10624=80...(14) HA THR 107 + QD2 LEU 64 OK 75 100 75 99 5.6-6.2 3.2/10916=94...(14) HA ILE 91 - QD2 LEU 64 far 0 97 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 9842 from cnoeabs.peaks (3.81, 0.63, 25.34 ppm; 6.11 A): 1 out of 5 assignments used, quality = 0.97: HA LEU 66 + QD2 LEU 64 OK 97 97 100 100 3.7-4.0 8462/8478=93, 11154=93...(11) HA ALA 104 - QD2 LEU 64 poor 20 68 30 98 6.3-7.0 11044/10916=92...(5) HA THR 110 - QD2 LEU 64 far 0 100 0 - 7.0-7.5 HA MET 68 - QD2 LEU 64 far 0 63 0 - 8.4-8.7 HD2 PRO 118 - QD2 LEU 64 far 0 92 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 9844 from cnoeabs.peaks (2.78, 0.63, 25.34 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 111 + QD2 LEU 64 OK 99 99 100 100 2.7-4.3 1.8/8373=100...(17) HE2 LYS 114 - QD2 LEU 64 poor 20 65 30 - 5.6-9.2 HB3 TYR 119 - QD2 LEU 64 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9845 from cnoeabs.peaks (8.29, 0.63, 25.34 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: H LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.8-4.1 3.8/1843=69, 4.9=65...(14) H VAL 71 - QD2 LEU 64 far 0 99 0 - 8.4-8.5 H THR 99 - QD2 LEU 64 far 0 78 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 9847 from cnoeabs.peaks (7.65, 0.63, 25.34 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.95: H LEU 66 + QD2 LEU 64 OK 95 96 100 99 4.4-5.1 2.8/11154=87...(5) H LEU 97 - QD2 LEU 64 far 0 100 0 - 7.4-8.2 H LYS 93 - QD2 LEU 64 far 0 60 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9848 from cnoeabs.peaks (7.32, 0.63, 25.34 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.88: QD TYR 115 + QD2 LEU 64 OK 88 98 100 90 3.8-4.8 2.2/9884=68...(9) H ARG 109 - QD2 LEU 64 far 0 60 0 - 5.8-6.3 H PHE 67 - QD2 LEU 64 far 0 73 0 - 6.3-6.7 Violated in 1 structures by 0.00 A. Peak 9849 from cnoeabs.peaks (8.53, 0.63, 25.34 ppm; 6.49 A): 2 out of 2 assignments used, quality = 1.00: H GLN 111 + QD2 LEU 64 OK 100 100 100 100 4.3-4.9 3.9/11014=98...(12) H LEU 108 + QD2 LEU 64 OK 93 93 100 100 4.7-5.2 2.8/8369=99...(10) Violated in 0 structures by 0.00 A. Peak 9850 from cnoeabs.peaks (7.67, 1.14, 27.00 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.60: H LEU 66 + HG LEU 64 OK 60 60 100 100 3.1-3.9 4.5/9857=81, 3.6/8386=72...(11) H LEU 97 - HG LEU 64 far 0 90 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 9851 from cnoeabs.peaks (8.29, 1.14, 27.00 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 64 + HG LEU 64 OK 100 100 100 100 3.5-4.0 5.2=99, 9845/2.1=93...(11) H VAL 71 - HG LEU 64 far 0 99 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 9852 from cnoeabs.peaks (9.21, 1.14, 27.00 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.89: H ASP 65 + HG LEU 64 OK 89 89 100 100 3.5-3.9 6622/3.7=67, 3.0/8386=63...(12) H TYR 112 - HG LEU 64 far 0 87 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 9855 from cnoeabs.peaks (6.79, 3.82, 56.99 ppm; 6.09 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 112 + HA LEU 66 OK 93 98 100 95 5.4-6.6 9397/9372=83...(3) QD PHE 67 + HA LEU 66 OK 51 60 100 85 6.4-6.6 6656/3.6=58, 4.8/6663=40...(5) Violated in 0 structures by 0.00 A. Peak 9856 from cnoeabs.peaks (1.00, 0.57, 21.20 ppm; 2.75 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD1 LEU 66 OK 97 100 100 97 1.9-3.3 2.1/9393=44...(30) QD1 LEU 116 + QD1 LEU 66 OK 90 92 100 98 1.9-2.8 9393=50, 2.1/9865=24...(27) QD2 LEU 69 + QD1 LEU 66 OK 89 100 100 89 2.2-2.6 8478=51, 8462/1907=25...(19) HB2 LEU 39 - QD1 LEU 66 far 0 73 0 - 6.3-7.9 QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 9857 from cnoeabs.peaks (1.14, 0.57, 21.20 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.78: HG LEU 64 + QD1 LEU 66 OK 78 100 100 78 2.1-3.2 2.1/9892=39, 9850/4.5=18...(9) QD1 LEU 69 - QD1 LEU 66 far 0 65 0 - 4.2-4.6 QG2 THR 92 - QD1 LEU 66 far 0 92 0 - 7.2-7.7 QG2 THR 18 - QD1 LEU 66 far 0 100 0 - 9.1-15.7 HB2 LEU 72 - QD1 LEU 66 far 0 65 0 - 9.4-9.9 QB ALA 105 - QD1 LEU 66 far 0 81 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9858 from cnoeabs.peaks (2.69, 0.57, 21.20 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB3 TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.9-3.9 1.8/9898=82, 10218=62...(24) HB2 PHE 43 - QD1 LEU 66 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 9859 from cnoeabs.peaks (0.32, 0.57, 21.20 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 42 + QD1 LEU 66 OK 95 97 100 97 3.0-3.9 8405/2.1=70, 8154/3.1=37...(14) QD1 ILE 91 - QD1 LEU 66 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 9860 from cnoeabs.peaks (2.95, 0.57, 21.20 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HB2 TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.9-3.7 1.8/9897=86, 9367=81...(26) HB3 PHE 67 - QD1 LEU 66 far 0 100 0 - 6.4-6.7 HA VAL 71 - QD1 LEU 66 far 0 85 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 9861 from cnoeabs.peaks (0.88, 0.67, 24.82 ppm; 3.11 A): 2 out of 8 assignments used, quality = 0.85: QG2 ILE 56 + QD2 LEU 66 OK 75 93 95 84 2.6-3.7 3.2/8400=25, 9864/2.1=24...(17) QG1 VAL 53 + QD2 LEU 66 OK 42 68 85 73 2.5-4.1 2.1/9862=28...(15) QD1 LEU 64 - QD2 LEU 66 far 12 83 15 - 2.7-5.2 HB3 LEU 42 - QD2 LEU 66 far 0 97 0 - 3.9-6.9 QG1 VAL 63 - QD2 LEU 66 far 0 65 0 - 5.4-7.4 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 5.6-8.4 QD1 ILE 101 - QD2 LEU 66 far 0 99 0 - 8.5-10.9 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 9862 from cnoeabs.peaks (1.05, 0.67, 24.82 ppm; 3.51 A increased from 3.12 A): 2 out of 6 assignments used, quality = 0.90: QG2 VAL 53 + QD2 LEU 66 OK 71 100 85 83 2.6-4.7 9848/11522=28...(13) QD2 LEU 26 + QD2 LEU 66 OK 66 78 85 99 2.1-4.2 11466/2.1=44...(21) HB2 LEU 116 - QD2 LEU 66 far 0 89 0 - 5.3-6.9 QG2 THR 110 - QD2 LEU 66 far 0 78 0 - 7.7-8.9 HG2 ARG 35 - QD2 LEU 66 far 0 89 0 - 7.8-10.5 HG3 LYS 114 - QD2 LEU 66 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 9863 from cnoeabs.peaks (1.19, 0.67, 24.82 ppm; 3.55 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 26 + QD2 LEU 66 OK 97 97 100 99 1.9-2.9 11467/2.1=50, 10913=47...(23) HG13 ILE 56 + QD2 LEU 66 OK 74 97 90 85 2.7-4.2 3.2/9901=48, 3.8/8400=31...(12) HG12 ILE 56 + QD2 LEU 66 OK 20 96 25 85 2.8-5.6 3.2/9901=48, 3.8/8400=31...(12) QD1 LEU 69 - QD2 LEU 66 far 0 76 0 - 4.9-6.6 HB3 LEU 108 - QD2 LEU 66 far 0 100 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 9864 from cnoeabs.peaks (0.87, 0.57, 21.20 ppm; 3.30 A): 2 out of 7 assignments used, quality = 0.93: QD1 LEU 64 + QD1 LEU 66 OK 82 97 100 84 2.7-3.3 2.1/9857=64...(13) QG2 ILE 56 + QD1 LEU 66 OK 62 100 65 95 3.6-4.5 9901/2.1=54...(19) QD1 LEU 97 - QD1 LEU 66 far 0 97 0 - 5.7-6.8 HB3 LEU 42 - QD1 LEU 66 far 0 100 0 - 5.9-7.0 QD2 LEU 97 - QD1 LEU 66 far 0 76 0 - 6.4-7.1 QD1 ILE 101 - QD1 LEU 66 far 0 90 0 - 8.4-9.1 QG2 ILE 101 - QD1 LEU 66 far 0 95 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9865 from cnoeabs.peaks (1.41, 0.57, 21.20 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 116 + QD1 LEU 66 OK 99 100 100 100 2.1-2.7 2.1/9393=70, 2.1/9856=30...(28) HB2 LEU 69 + QD1 LEU 66 OK 68 73 100 93 3.2-3.5 3.2/8478=44, 1.8/9890=42...(14) HD2 LYS 114 - QD1 LEU 66 far 0 100 0 - 6.6-8.3 HB2 ARG 109 - QD1 LEU 66 far 0 65 0 - 9.2-9.9 HB2 ARG 35 - QD1 LEU 66 far 0 100 0 - 9.3-11.1 HG12 ILE 91 - QD1 LEU 66 far 0 87 0 - 9.6-10.2 HG2 ARG 49 - QD1 LEU 66 far 0 81 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9866 from cnoeabs.peaks (7.17, 0.57, 21.20 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.95: QE TYR 115 + QD1 LEU 66 OK 95 95 100 100 2.9-4.3 4.5/9898=72, 4.5/9897=71...(22) HE3 TRP 88 - QD1 LEU 66 far 0 60 0 - 7.8-8.7 QD TYR 117 - QD1 LEU 66 far 0 68 0 - 7.9-8.6 QD TYR 27 - QD1 LEU 66 far 0 57 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 9868 from cnoeabs.peaks (6.95, 4.19, 58.85 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 38 + HA PHE 67 OK 94 97 100 97 3.0-3.4 2.2/8396=73, 9867/2.8=54...(12) QD TYR 112 - HA PHE 67 far 0 76 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 9869 from cnoeabs.peaks (1.15, 4.19, 58.85 ppm; 6.29 A): 2 out of 3 assignments used, quality = 0.96: QD1 LEU 69 + HA PHE 67 OK 89 90 100 99 6.6-6.8 6708/6700=72...(8) QD1 LEU 26 + HA PHE 67 OK 60 60 100 100 5.1-6.0 ~11233=81, ~10557=70...(13) HG LEU 64 - HA PHE 67 far 0 96 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 9870 from cnoeabs.peaks (9.65, 2.43, 32.01 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 9871 from cnoeabs.peaks (9.67, 2.54, 31.81 ppm; 5.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 9872 from cnoeabs.peaks (9.66, 1.91, 15.10 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 9873 from cnoeabs.peaks (7.30, 2.54, 31.81 ppm; 6.15 A increased from 5.18 A): 2 out of 3 assignments used, quality = 0.98: H PHE 67 + HG3 MET 68 OK 96 96 100 100 6.3-6.6 3.6/1983=95...(11) H ASP 30 + HG3 MET 68 OK 62 100 100 62 5.7-6.3 6135/11531=43, 8418/1.8=32 H ARG 35 - HG3 MET 68 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9874 from cnoeabs.peaks (8.58, 3.84, 55.33 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: H LEU 72 + HA MET 68 OK 99 99 100 100 3.7-3.9 8454/1992=74...(14) Violated in 0 structures by 0.00 A. Peak 9875 from cnoeabs.peaks (9.18, 1.17, 23.77 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.96: H ASP 65 + QD1 LEU 69 OK 88 96 100 92 4.1-4.6 6626/11376=57...(12) H TYR 112 + QD1 LEU 69 OK 63 97 65 100 5.1-5.7 9297/2.1=90, 4.5/8457=65...(16) Violated in 0 structures by 0.00 A. Peak 9876 from cnoeabs.peaks (8.55, 1.17, 23.77 ppm; 5.15 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.85: H LEU 72 + QD1 LEU 69 OK 85 85 100 100 4.9-5.0 3.0/9922=74...(15) H GLN 111 - QD1 LEU 69 far 0 83 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 9877 from cnoeabs.peaks (8.52, 1.01, 26.03 ppm; 6.03 A): 2 out of 3 assignments used, quality = 1.00: H LEU 108 + QD2 LEU 69 OK 100 100 100 100 4.8-5.2 2.8/10224=96...(7) H GLN 111 + QD2 LEU 69 OK 94 95 100 99 4.8-5.5 3.3/9297=93, 3.9/2047=38...(8) H VAL 80 - QD2 LEU 69 far 0 71 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 9878 from cnoeabs.peaks (9.19, 1.01, 26.03 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: H TYR 112 + QD2 LEU 69 OK 100 100 100 100 2.9-3.5 9297=96, 7368/8459=59...(17) H ASP 65 + QD2 LEU 69 OK 82 100 100 83 4.5-5.1 6626/8478=59...(5) Violated in 0 structures by 0.00 A. Peak 9879 from cnoeabs.peaks (7.48, 1.90, 41.39 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + HB3 LEU 69 OK 99 99 100 100 2.4-2.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 9880 from cnoeabs.peaks (7.23, 1.17, 23.77 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.62: HE3 TRP 88 + QD1 LEU 69 OK 62 63 100 99 3.3-3.7 2.5/8458=83, 4.3/9888=47...(14) Violated in 0 structures by 0.00 A. Peak 9881 from cnoeabs.peaks (7.35, 1.16, 24.82 ppm; 6.32 A): 2 out of 4 assignments used, quality = 0.98: H GLY 77 + HG2 LYS 76 OK 97 97 100 100 4.0-4.7 3.6/2242=99...(14) QD PHE 43 + QD1 LEU 26 OK 35 57 100 61 4.2-4.5 ~4742=20, 11523/9899=17...(7) H ASP 41 - QD1 LEU 26 far 0 28 0 - 7.2-8.0 H GLU 81 - HG2 LYS 76 far 0 85 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 9882 from cnoeabs.peaks (7.64, 1.16, 24.82 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: H VAL 82 + HG2 LYS 76 OK 97 97 100 100 5.8-6.4 3.2/11055=100, ~11568=95...(25) H LEU 66 + QD1 LEU 26 OK 57 57 100 100 2.4-3.2 11443/2.1=100...(19) H LYS 93 - HG2 LYS 76 far 0 81 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 9883 from cnoeabs.peaks (7.52, 1.17, 23.77 ppm; 4.52 A): 3 out of 5 assignments used, quality = 0.96: H LEU 95 + QD1 LEU 69 OK 74 81 100 92 4.7-4.8 3.0/9063=45, 4.8/9074=29...(13) H TYR 70 + QD1 LEU 69 OK 65 65 100 100 4.4-4.4 3.6/2037=78, 4.0/6694=63...(16) H ILE 91 + QD1 LEU 69 OK 51 95 55 97 5.0-5.2 7059/9895=54...(8) H TRP 88 - QD1 LEU 69 far 0 83 0 - 7.0-7.9 HE22 GLN 25 - QD1 LEU 69 far 0 89 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 9884 from cnoeabs.peaks (8.00, 1.17, 23.77 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H VAL 73 + QD1 LEU 69 OK 100 100 100 100 4.4-4.6 2179/8595=90...(16) H ALA 104 - QD1 LEU 69 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 9886 from cnoeabs.peaks (6.82, 1.01, 26.03 ppm; 6.04 A increased from 5.36 A): 1 out of 3 assignments used, quality = 0.95: HZ2 TRP 88 + QD2 LEU 69 OK 95 99 100 96 5.7-6.0 ~9888=73, 8940/2.1=64...(6) QD PHE 67 - QD2 LEU 69 far 0 100 0 - 7.3-7.6 H LYS 76 - QD2 LEU 69 far 0 71 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9887 from cnoeabs.peaks (7.48, 1.01, 26.03 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.99: H TYR 70 + QD2 LEU 69 OK 99 99 100 100 4.3-4.4 4.8=100 HD1 TRP 88 - QD2 LEU 69 far 0 100 0 - 8.0-8.4 HE22 GLN 25 - QD2 LEU 69 far 0 90 0 - 8.8-10.8 HE22 GLN 62 - QD2 LEU 69 far 0 97 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 9888 from cnoeabs.peaks (6.43, 1.17, 23.77 ppm; 4.87 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QD1 LEU 69 OK 100 100 100 100 4.4-4.9 2.4/8458=89...(12) Violated in 2 structures by 0.00 A. Peak 9890 from cnoeabs.peaks (4.08, 1.16, 24.82 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.92: HA GLU 90 + HG2 LYS 76 OK 87 98 95 93 6.7-7.7 10075/8979=65...(6) HA LEU 26 + QD1 LEU 26 OK 41 41 100 100 3.1-3.6 4.0=100 HA LYS 24 - QD1 LEU 26 poor 12 29 95 45 6.8-7.5 244/3.2=24...(3) HA VAL 53 - QD1 LEU 26 poor 10 47 55 39 6.8-7.7 3.2/9871=22, ~10580=11...(4) HA PRO 52 - QD1 LEU 26 far 0 40 0 - 9.0-9.7 HA LYS 34 - QD1 LEU 26 far 0 44 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9892 from cnoeabs.peaks (2.10, 1.17, 23.77 ppm; 5.18 A increased from 4.37 A): 1 out of 3 assignments used, quality = 0.85: HB VAL 73 + QD1 LEU 69 OK 85 85 100 100 5.0-5.2 2.1/8595=100, ~8597=73...(21) HG2 GLN 111 - QD1 LEU 69 far 0 60 0 - 6.1-7.0 HB2 GLU 75 - QD1 LEU 69 far 0 81 0 - 8.5-8.8 Violated in 1 structures by 0.00 A. Peak 9893 from cnoeabs.peaks (1.67, 1.17, 23.77 ppm; 4.24 A increased from 3.39 A): 3 out of 10 assignments used, quality = 1.00: HB2 LEU 95 + QD1 LEU 69 OK 99 100 100 99 4.0-4.2 3.1/9074=40, 3.0/9063=38...(25) HB2 MET 68 + QD1 LEU 69 OK 95 99 100 97 4.0-4.2 6685/6694=56...(17) HG LEU 97 + QD1 LEU 69 OK 60 93 100 64 4.3-4.7 2.1/9130=19...(11) HB VAL 71 - QD1 LEU 69 far 0 100 0 - 5.9-6.0 HB2 PRO 57 - QD1 LEU 69 far 0 83 0 - 7.0-7.4 HD2 LYS 93 - QD1 LEU 69 far 0 99 0 - 8.6-9.5 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.8-9.6 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 8.8-10.1 HD3 LYS 93 - QD1 LEU 69 far 0 85 0 - 8.9-9.7 HG LEU 26 - QD1 LEU 69 far 0 85 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9894 from cnoeabs.peaks (0.94, 1.17, 23.77 ppm; 2.70 A): 2 out of 8 assignments used, quality = 0.99: QG2 ILE 91 + QD1 LEU 69 OK 94 98 100 96 1.7-1.8 8971=48, 8970/8595=32...(23) HB2 LEU 108 + QD1 LEU 69 OK 80 99 100 81 2.3-2.9 3479=19, 3503/8473=19...(18) HB2 LEU 64 - QD1 LEU 69 far 0 89 0 - 4.1-4.9 QD1 LEU 29 - QD1 LEU 69 far 0 68 0 - 5.4-5.9 QD2 LEU 29 - QD1 LEU 69 far 0 81 0 - 6.2-6.5 QG2 VAL 63 - QD1 LEU 69 far 0 98 0 - 6.7-6.9 QG1 VAL 63 - QD1 LEU 69 far 0 60 0 - 8.1-8.6 HG3 ARG 35 - QD1 LEU 69 far 0 71 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 9895 from cnoeabs.peaks (0.32, 1.17, 23.77 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + QD1 LEU 69 OK 100 100 100 100 4.1-4.3 8593/8595=85...(17) QD2 LEU 42 - QD1 LEU 69 far 0 97 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 9898 from cnoeabs.peaks (0.60, 6.70, 117.94 ppm; 5.58 A): 1 out of 5 assignments used, quality = 0.58: QG1 VAL 71 + QE TYR 70 OK 58 92 70 90 5.8-8.2 4693/2.2=39, ~8523=38...(5) QD2 LEU 79 - QE TYR 70 poor 20 78 25 - 4.7-7.6 QD1 LEU 66 - QE TYR 70 poor 10 81 25 51 5.6-8.2 8482/6.3=38, 4693/2.2=20 QD1 LEU 132 - QE TYR 70 far 0 97 0 - 7.4-9.9 QD1 ILE 56 - QE TYR 70 far 0 100 0 - 9.9-12.9 Violated in 20 structures by 0.94 A. Peak 9899 from cnoeabs.peaks (0.75, 1.67, 31.76 ppm; 4.04 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 72 + HB VAL 71 OK 99 99 100 100 2.7-2.8 8516/2.1=69...(19) QD1 LEU 72 + HB VAL 71 OK 70 100 70 100 4.5-4.8 10171/2.1=78...(18) QD2 LEU 95 - HB VAL 71 far 0 73 0 - 4.8-4.9 QD2 LEU 108 - HB2 PRO 57 far 0 47 0 - 5.0-6.4 QG2 VAL 73 - HB VAL 71 far 0 100 0 - 6.0-6.1 QD1 LEU 108 - HB2 PRO 57 far 0 69 0 - 7.6-8.5 QD2 LEU 108 - HB VAL 71 far 0 76 0 - 8.3-10.1 QD2 LEU 95 - HB2 PRO 57 far 0 45 0 - 8.8-9.3 QD1 LEU 108 - HB VAL 71 far 0 99 0 - 9.0-9.5 QD1 ILE 136 - HB2 ARG 145 far 0 56 0 - 9.7-20.3 QD1 LEU 79 - HB VAL 71 far 0 63 0 - 9.7-10.4 QG2 VAL 73 - HB2 PRO 57 far 0 71 0 - 9.8-10.4 QD1 LEU 79 - HB2 PRO 57 far 0 38 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9900 from cnoeabs.peaks (1.78, 0.24, 22.24 ppm; 3.63 A): 0 out of 8 assignments used, quality = 0.00: HB3 ARG 35 - QG2 VAL 71 far 0 96 0 - 5.2-7.9 HB3 LEU 72 - QG2 VAL 71 far 0 60 0 - 5.3-5.5 HG LEU 39 - QG2 VAL 71 far 0 99 0 - 6.2-6.7 HG LEU 72 - QG2 VAL 71 far 0 100 0 - 6.6-6.8 HD3 LYS 34 - QG2 VAL 71 far 0 95 0 - 7.4-8.5 HG LEU 95 - QG2 VAL 71 far 0 81 0 - 8.0-8.2 HB2 ARG 124 - QG2 VAL 71 far 0 78 0 - 8.0-9.1 HD2 LYS 34 - QG2 VAL 71 far 0 95 0 - 8.1-9.0 Violated in 20 structures by 1.01 A. Peak 9901 from cnoeabs.peaks (1.78, 0.58, 20.44 ppm; 4.58 A increased from 3.67 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 72 + QG1 VAL 71 OK 95 100 95 100 4.9-5.2 2.1/10171=87, ~8516=57...(21) HB3 LEU 72 + QG1 VAL 71 OK 71 71 100 100 4.3-4.4 6747/2103=80...(32) HB3 ARG 35 - QG1 VAL 71 far 0 90 0 - 7.0-9.7 HG LEU 95 - QG1 VAL 71 far 0 71 0 - 8.0-8.2 HD3 LYS 34 - QG1 VAL 71 far 0 98 0 - 8.4-9.6 HB2 ARG 124 - QG1 VAL 71 far 0 87 0 - 8.7-9.8 HG LEU 39 - QG1 VAL 71 far 0 97 0 - 8.7-9.2 HD2 LYS 34 - QG1 VAL 71 far 0 98 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 9904 from cnoeabs.peaks (7.29, 0.24, 22.24 ppm; 5.83 A increased from 5.49 A): 1 out of 4 assignments used, quality = 1.00: H PHE 67 + QG2 VAL 71 OK 100 100 100 100 5.5-5.8 2.8/8507=89...(13) H ASP 30 - QG2 VAL 71 far 0 83 0 - 6.5-7.4 H ARG 35 - QG2 VAL 71 far 0 76 0 - 6.6-7.7 QD TYR 115 - QG2 VAL 71 far 0 87 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9905 from cnoeabs.peaks (8.00, 0.24, 22.24 ppm; 5.55 A increased from 4.93 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG2 VAL 71 OK 99 99 100 100 5.3-5.6 3.0/2097=94...(18) Violated in 0 structures by 0.00 A. Peak 9906 from cnoeabs.peaks (8.00, 0.58, 20.44 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG1 VAL 71 OK 99 99 100 100 4.8-5.0 3.0/2103=98, 9905/2.1=84...(23) Violated in 0 structures by 0.00 A. Peak 9907 from cnoeabs.peaks (7.50, 0.58, 20.44 ppm; 6.12 A increased from 5.44 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QG1 VAL 71 OK 100 100 100 100 5.9-6.0 8483/2.1=99...(11) Violated in 0 structures by 0.00 A. Peak 9908 from cnoeabs.peaks (7.99, 1.81, 42.88 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.98: H VAL 73 + HB3 LEU 72 OK 98 98 100 100 2.6-2.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 9909 from cnoeabs.peaks (8.00, 1.17, 42.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + HB2 LEU 72 OK 100 100 100 100 2.9-3.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 9910 from cnoeabs.peaks (1.90, 0.76, 26.47 ppm; 3.75 A increased from 3.34 A): 1 out of 13 assignments used, quality = 0.95: QE MET 68 + QD1 LEU 72 OK 95 97 100 98 3.5-3.6 8425/10171=55...(13) HB ILE 101 - QD1 LEU 108 far 0 88 0 - 5.1-5.9 HB3 ARG 89 - QD1 LEU 108 far 0 88 0 - 5.4-6.1 HB3 LYS 93 - QD1 LEU 72 far 0 99 0 - 5.6-6.1 HB2 MET 59 - QD1 LEU 108 far 0 63 0 - 6.2-6.9 HB3 LEU 69 - QD1 LEU 108 far 0 85 0 - 6.2-6.8 HG13 ILE 83 - QD1 LEU 108 far 0 73 0 - 6.2-7.6 HB3 LYS 93 - QD1 LEU 108 far 0 87 0 - 6.8-7.0 QE MET 68 - QD1 LEU 108 far 0 84 0 - 7.1-7.5 HB3 GLN 111 - QD1 LEU 108 far 0 89 0 - 7.3-7.8 HB2 LYS 86 - QD1 LEU 108 far 0 70 0 - 7.3-8.6 HB3 LEU 69 - QD1 LEU 72 far 0 99 0 - 8.0-8.1 HB3 ARG 89 - QD1 LEU 72 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 9911 from cnoeabs.peaks (2.41, 0.76, 26.47 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.51: HB ILE 91 + QD1 LEU 108 OK 51 54 100 93 2.2-2.7 3.0/10173=50...(13) HG2 MET 59 - QD1 LEU 108 far 0 45 0 - 4.9-7.2 HG3 MET 59 - QD1 LEU 108 far 0 54 0 - 5.4-6.6 HB ILE 91 - QD1 LEU 72 far 0 68 0 - 5.6-5.8 HG2 MET 68 - QD1 LEU 72 far 0 89 0 - 7.4-7.6 HG2 MET 68 - QD1 LEU 108 far 0 73 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9912 from cnoeabs.peaks (2.54, 0.76, 26.47 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: HG3 MET 68 - QD1 LEU 72 far 0 100 0 - 6.8-7.1 HG3 MET 68 - QD1 LEU 108 far 0 89 0 - 8.7-9.3 Violated in 20 structures by 2.83 A. Peak 9913 from cnoeabs.peaks (7.53, 0.76, 26.47 ppm; 4.46 A increased from 3.57 A): 3 out of 7 assignments used, quality = 1.00: H ILE 91 + QD1 LEU 72 OK 100 100 100 100 4.6-5.0 2986/8541=73...(21) H ILE 91 + QD1 LEU 108 OK 88 89 100 100 4.0-4.3 7067/9012=66...(13) H TRP 88 + QD1 LEU 108 OK 85 88 100 97 4.5-4.9 11675/9221=60...(13) H LEU 95 - QD1 LEU 72 far 0 99 0 - 6.0-6.2 H LEU 95 - QD1 LEU 108 far 0 87 0 - 6.2-6.5 H LYS 86 - QD1 LEU 108 far 0 61 0 - 7.8-8.2 H TRP 88 - QD1 LEU 72 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 9914 from cnoeabs.peaks (7.22, 0.75, 26.39 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.83: HE3 TRP 88 + QD1 LEU 108 OK 83 83 100 100 1.8-2.1 2.5/9916=55...(27) HE3 TRP 88 - QD1 LEU 72 far 0 68 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 9915 from cnoeabs.peaks (7.32, 0.75, 26.39 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.81: H ARG 109 + QD1 LEU 108 OK 81 81 100 100 3.6-4.0 4.4/3511=86, 7290=72...(15) QD TYR 115 - QD1 LEU 108 far 0 89 0 - 9.1-9.8 H GLU 81 - QD1 LEU 108 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9916 from cnoeabs.peaks (6.54, 0.75, 26.39 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.98: HZ3 TRP 88 + QD1 LEU 108 OK 98 98 100 100 3.1-3.7 2.5/9914=78, ~10226=45...(24) HZ3 TRP 88 - QD1 LEU 72 far 0 85 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 9917 from cnoeabs.peaks (8.22, 3.19, 65.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 74 + HA VAL 73 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 9918 from cnoeabs.peaks (8.33, 3.19, 65.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H GLY 78 + HA VAL 73 OK 95 95 100 100 4.3-4.5 8703/3.2=91, 8692/4.8=88...(15) Violated in 0 structures by 0.00 A. Peak 9919 from cnoeabs.peaks (6.54, 0.11, 19.31 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.95: HZ3 TRP 88 + QG1 VAL 73 OK 95 95 100 100 3.9-4.4 8555/2.1=86, ~8556=64...(18) QE TYR 117 - QG1 VAL 73 far 0 78 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 9920 from cnoeabs.peaks (7.35, 0.11, 19.31 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: H GLY 77 + QG1 VAL 73 OK 99 99 100 100 4.6-5.0 6834/8561=83, 8675=77...(12) H GLU 81 + QG1 VAL 73 OK 74 76 100 97 4.6-4.9 3.4/9921=68...(10) H ARG 109 - QG1 VAL 73 far 0 98 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 9921 from cnoeabs.peaks (7.64, 0.11, 19.31 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: H VAL 82 + QG1 VAL 73 OK 99 99 100 100 3.7-3.8 6896/8585=92...(22) H GLU 122 - QG1 VAL 73 far 0 100 0 - 8.6-9.3 H LYS 93 - QG1 VAL 73 far 0 90 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9922 from cnoeabs.peaks (7.63, 0.76, 23.82 ppm; 5.21 A increased from 4.63 A): 1 out of 4 assignments used, quality = 1.00: H VAL 82 + QG2 VAL 73 OK 100 100 100 100 4.9-5.2 6896/8594=96...(18) H LYS 93 - QG2 VAL 73 far 0 98 0 - 7.5-7.8 H LEU 66 - QG2 VAL 73 far 0 99 0 - 8.2-8.5 H LEU 97 - QG2 VAL 73 far 0 81 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 9924 from cnoeabs.peaks (7.51, 0.76, 23.82 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.97: H TYR 70 + QG2 VAL 73 OK 85 85 100 100 4.2-4.4 2.9/8574=68, 3.6/8573=62...(17) H ILE 91 + QG2 VAL 73 OK 80 81 100 100 4.9-5.3 4.0/8970=68, 4.5/8593=68...(13) H TRP 88 - QG2 VAL 73 far 0 63 0 - 5.8-6.6 HD1 TRP 88 - QG2 VAL 73 far 0 68 0 - 6.3-6.8 H LEU 95 - QG2 VAL 73 far 0 60 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 9925 from cnoeabs.peaks (8.58, 0.76, 23.82 ppm; 4.56 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.99: H LEU 72 + QG2 VAL 73 OK 99 99 100 100 4.4-4.5 3.0/2179=87...(20) H LYS 85 - QG2 VAL 73 far 0 93 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 9927 from cnoeabs.peaks (1.51, 2.29, 36.56 ppm; 4.21 A): 3 out of 12 assignments used, quality = 0.97: HD2 LYS 76 + HG3 GLU 75 OK 88 89 100 99 3.2-3.8 2295/2237=39...(22) HG3 LYS 76 + HG3 GLU 75 OK 61 95 65 100 4.5-5.1 2284/2237=45...(23) QB ALA 135 + HG2 GLU 131 OK 42 65 80 81 3.9-6.5 4.0/9639=40...(8) HG3 LYS 76 - HG2 GLU 90 far 2 33 5 - 3.0-5.7 HD2 LYS 76 - HG2 GLU 90 far 0 30 0 - 5.1-6.8 HB2 LYS 123 - HG2 GLU 120 far 0 80 0 - 5.8-7.4 HG2 LYS 93 - HG2 GLU 90 far 0 33 0 - 7.2-8.7 HB2 GLU 122 - HG2 GLU 120 far 0 79 0 - 7.8-9.5 HG3 LYS 85 - HG2 GLU 90 far 0 38 0 - 7.9-9.2 QB ALA 135 - HG3 GLU 142 far 0 71 0 - 8.6-11.4 QB ALA 135 - HG2 GLU 120 far 0 76 0 - 9.6-11.2 HG3 LYS 85 - HG3 GLU 75 far 0 99 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9928 from cnoeabs.peaks (2.27, 4.35, 44.31 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.78: HG3 GLU 81 + HA3 GLY 77 OK 78 78 100 100 3.4-3.6 1.8/8768=99, ~8769=75...(16) HG3 GLU 75 - HA3 GLY 77 far 0 73 0 - 7.9-8.5 HG3 GLU 90 - HA3 GLY 77 far 0 99 0 - 8.9-10.3 HG2 GLU 90 - HA3 GLY 77 far 0 99 0 - 9.6-11.8 HG2 GLU 131 - HA3 GLY 77 far 0 98 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 9930 from cnoeabs.peaks (8.62, 0.78, 22.56 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.86: H LEU 69 + QD2 LEU 95 OK 86 86 100 100 2.6-2.7 8466=87, 6677/8443=42...(20) H LEU 69 - QG2 THR 74 far 0 76 0 - 7.2-7.4 H LEU 69 - QD1 LEU 79 far 0 92 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 9931 from cnoeabs.peaks (9.19, 0.78, 22.56 ppm; 3.98 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.96: H ASP 65 + QD2 LEU 95 OK 96 96 100 100 3.6-4.0 9853=98, 6629/8382=48...(14) H TYR 112 - QD1 LEU 79 far 15 100 15 - 4.2-5.0 H TYR 112 - QD2 LEU 95 far 0 96 0 - 7.6-8.5 H TYR 112 - QG2 THR 74 far 0 87 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 9932 from cnoeabs.peaks (9.55, 0.78, 22.56 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 88 + QD1 LEU 79 OK 98 98 100 100 3.7-4.2 2.8/8720=100...(25) HE1 TRP 88 - QD2 LEU 95 far 0 93 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9933 from cnoeabs.peaks (7.07, 0.78, 22.56 ppm; 4.16 A): 2 out of 8 assignments used, quality = 0.99: H MET 68 + QD2 LEU 95 OK 96 96 100 100 3.5-3.7 8443=100, 6677/8466=68...(17) QD TYR 70 + QG2 THR 74 OK 68 85 100 81 2.1-2.8 3.1/8480=57, ~8486=18...(9) QD TYR 70 - QD1 LEU 79 far 0 99 0 - 5.9-7.6 QE PHE 67 - QD2 LEU 95 far 0 84 0 - 6.0-7.0 QD TYR 70 - QD2 LEU 126 far 0 53 0 - 6.3-6.9 QD TYR 70 - QD2 LEU 95 far 0 94 0 - 7.3-7.6 QE PHE 67 - QG2 THR 74 far 0 74 0 - 7.3-8.2 H MET 68 - QG2 THR 74 far 0 87 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 9934 from cnoeabs.peaks (7.34, 0.78, 22.56 ppm; 4.58 A): 4 out of 8 assignments used, quality = 1.00: H ARG 109 + QD1 LEU 79 OK 99 100 100 100 4.3-5.2 2.9/9271=76...(16) H GLY 77 + QG2 THR 74 OK 43 65 70 95 5.1-5.3 8559/3.2=60, 8682/2.1=44...(9) H GLY 77 + QD2 LEU 126 OK 38 38 100 98 3.9-4.4 8673/2.1=52, 8672=46...(12) H GLU 81 + QD1 LEU 79 OK 33 98 35 97 5.1-5.4 8778/3.1=56...(11) H GLU 81 - QD2 LEU 126 far 0 52 0 - 6.3-6.8 H GLU 81 - QG2 THR 74 far 0 84 0 - 7.0-7.3 H GLY 77 - QD1 LEU 79 far 0 81 0 - 7.6-8.2 H ARG 109 - QD2 LEU 95 far 0 96 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 9935 from cnoeabs.peaks (6.53, 0.78, 22.56 ppm; 4.55 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.99: HZ3 TRP 88 + QD1 LEU 79 OK 99 100 100 99 3.8-4.4 2.4/8721=91, 4.3/8720=67...(8) HZ3 TRP 88 - QD2 LEU 95 poor 13 96 30 45 5.1-5.6 8458/2143=19...(6) HZ3 TRP 88 - QG2 THR 74 far 0 88 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 9936 from cnoeabs.peaks (7.64, 0.78, 22.56 ppm; 4.87 A increased from 4.10 A): 4 out of 9 assignments used, quality = 1.00: H VAL 82 + QD1 LEU 79 OK 98 99 100 100 4.5-4.7 6896/8616=67...(10) H LEU 97 + QD2 LEU 95 OK 90 90 100 100 4.7-4.9 11419=92, 9098/7119=74...(11) H LEU 66 + QD2 LEU 95 OK 86 97 90 99 5.2-5.5 4.4/9931=61, 4.6/8730=58...(8) H LYS 93 + QD2 LEU 95 OK 73 80 100 91 4.8-5.0 3.2/9049=41...(9) H GLU 122 - QG2 THR 74 far 0 87 0 - 6.9-7.4 H VAL 82 - QG2 THR 74 far 0 85 0 - 7.0-7.1 H VAL 82 - QD2 LEU 126 far 0 53 0 - 7.2-7.7 H GLU 122 - QD2 LEU 126 far 0 55 0 - 8.1-8.6 H GLU 122 - QD1 LEU 79 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 9937 from cnoeabs.peaks (7.92, 0.78, 22.56 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.77: H ILE 83 + QD1 LEU 79 OK 77 78 100 99 3.5-4.0 4.4/9982=65, 4.4/8616=55...(11) HD22 ASN 139 - QD1 LEU 79 far 0 68 0 - 7.9-8.3 H ILE 83 - QG2 THR 74 far 0 63 0 - 8.6-8.9 H ASN 139 - QD1 LEU 79 far 0 100 0 - 9.0-9.4 H ILE 83 - QD2 LEU 126 far 0 37 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 9938 from cnoeabs.peaks (8.09, 0.78, 22.56 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.89: H ASN 96 + QD2 LEU 95 OK 89 89 100 100 4.0-4.1 7128=91, 3.6/3124=81...(18) H TYR 115 - QD1 LEU 79 far 0 63 0 - 6.4-6.9 H LEU 87 - QD1 LEU 79 far 0 71 0 - 7.0-7.6 H TYR 115 - QG2 THR 74 far 0 49 0 - 9.7-10.2 H TYR 115 - QD2 LEU 95 far 0 57 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 9939 from cnoeabs.peaks (6.55, 0.62, 26.93 ppm; 6.37 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 117 + QD2 LEU 79 OK 97 97 100 100 2.8-4.1 2.2/8716=100...(9) HZ3 TRP 88 + QD2 LEU 79 OK 71 71 100 100 5.8-6.5 ~8721=94, ~9975=92...(8) Violated in 0 structures by 0.00 A. Peak 9940 from cnoeabs.peaks (5.35, 0.62, 26.93 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9941 from cnoeabs.peaks (-1.13, 0.78, 22.56 ppm; 4.12 A increased from 3.88 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 82 + QD1 LEU 79 OK 100 100 100 100 3.7-4.0 2.1/8616=61...(17) QG1 VAL 82 - QD2 LEU 95 far 0 96 0 - 6.5-7.0 QG1 VAL 82 - QG2 THR 74 far 0 87 0 - 7.1-7.4 QG1 VAL 82 - QD2 LEU 126 far 0 55 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9942 from cnoeabs.peaks (-1.13, 1.16, 24.82 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG2 LYS 76 OK 100 100 100 100 4.8-5.2 2.1/11055=94, ~11568=83...(30) Violated in 2 structures by 0.00 A. Peak 9943 from cnoeabs.peaks (0.42, 1.16, 24.82 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HG2 LYS 76 OK 100 100 100 100 3.0-3.3 11568/1.8=96...(26) Violated in 0 structures by 0.00 A. Peak 9944 from cnoeabs.peaks (0.72, 1.16, 24.82 ppm; 4.10 A increased from 3.86 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 87 + HG2 LYS 76 OK 92 92 100 100 3.5-4.3 8662/3.0=64, 8665/3.0=63...(37) QD2 LEU 87 + HG2 LYS 76 OK 70 93 75 100 3.8-5.6 8897/3.0=53, ~8665=42...(39) QD1 LEU 108 - HG2 LYS 76 far 0 76 0 - 7.3-8.2 QD2 LEU 108 - QD1 LEU 26 far 0 55 0 - 8.0-9.2 QD2 LEU 108 - HG2 LYS 76 far 0 99 0 - 8.3-9.7 QD1 LEU 108 - QD1 LEU 26 far 0 37 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9945 from cnoeabs.peaks (0.59, 3.13, 67.65 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + HA VAL 80 OK 100 100 100 100 2.4-2.7 8755/2426=76...(33) QD2 LEU 79 - HA VAL 80 far 6 63 10 - 4.3-5.0 Violated in 0 structures by 0.00 A. Peak 9946 from cnoeabs.peaks (0.67, 0.89, 24.85 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + QG2 VAL 80 OK 99 100 100 99 2.9-3.3 10004/8755=68...(23) HB3 LEU 116 - QG2 VAL 80 far 0 99 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 9947 from cnoeabs.peaks (1.92, 0.89, 24.85 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 132 + QG2 VAL 80 OK 100 100 100 100 2.9-3.1 1.8/8754=85, 3.2/8755=72...(32) HG13 ILE 83 - QG2 VAL 80 far 0 99 0 - 4.6-5.6 HB ILE 136 - QG2 VAL 80 far 0 97 0 - 6.7-7.0 HB2 PRO 118 - QG2 VAL 80 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 9948 from cnoeabs.peaks (1.63, 0.89, 24.85 ppm; 4.18 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 136 - QG2 VAL 80 far 0 63 0 - 6.3-6.6 HB2 LEU 87 - QG2 VAL 80 far 0 97 0 - 9.4-11.3 Violated in 20 structures by 2.17 A. Peak 9949 from cnoeabs.peaks (1.36, 0.89, 24.85 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.83: HG LEU 132 + QG2 VAL 80 OK 83 83 100 100 3.7-3.9 2.1/8755=92, 2.1/9596=82...(23) HB VAL 82 - QG2 VAL 80 far 0 93 0 - 6.4-6.5 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 7.9-9.2 Violated in 2 structures by 0.00 A. Peak 9950 from cnoeabs.peaks (2.45, 0.80, 21.79 ppm; 5.97 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 3.7-4.6 1.8/8759=100, 9557=99...(27) HG3 GLU 131 + QG1 VAL 80 OK 98 98 100 100 2.5-4.3 2.9/8759=98, 9562=97...(27) HG3 GLN 133 - QG1 VAL 80 far 0 57 0 - 7.1-7.9 HG2 GLN 133 - QG1 VAL 80 far 0 60 0 - 7.9-8.5 HG3 GLU 131 - QD2 LEU 126 far 0 89 0 - 9.4-11.4 HG2 MET 68 - QG2 THR 74 far 0 43 0 - 9.7-9.9 HB3 GLU 131 - QD2 LEU 126 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9951 from cnoeabs.peaks (3.98, 0.89, 24.85 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.99: HB3 SER 127 + QG2 VAL 80 OK 99 99 100 100 1.8-3.5 9521=90, 1.8/8747=82...(16) HA MET 113 - QG2 VAL 80 far 0 85 0 - 6.2-7.3 HB3 SER 138 - QG2 VAL 80 far 0 87 0 - 8.1-8.4 HB2 SER 138 - QG2 VAL 80 far 0 87 0 - 9.2-9.6 HA LYS 114 - QG2 VAL 80 far 0 85 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 9952 from cnoeabs.peaks (4.61, 0.89, 24.85 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 129 + QG2 VAL 80 OK 100 100 100 100 4.1-4.4 9591/9596=67...(12) HA ARG 124 - QG2 VAL 80 far 0 97 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9953 from cnoeabs.peaks (4.01, 0.80, 21.79 ppm; 3.74 A): 2 out of 15 assignments used, quality = 0.99: HA GLU 81 + QG1 VAL 80 OK 98 98 100 100 3.5-3.8 9970=74, 2.9/6874=59...(17) HB3 SER 127 + QG1 VAL 80 OK 71 71 100 100 3.1-4.0 1.8/10265=57, ~8747=48...(16) HB3 SER 127 - QD2 LEU 126 far 0 60 0 - 5.9-7.1 HB3 SER 138 - QG1 VAL 80 far 0 92 0 - 6.0-6.4 HA LEU 69 - QG2 THR 74 far 0 50 0 - 6.2-6.6 HB2 SER 138 - QG1 VAL 80 far 0 92 0 - 6.9-7.5 HA LYS 123 - QG2 THR 74 far 0 58 0 - 7.4-8.0 HA GLU 81 - QD2 LEU 126 far 0 89 0 - 7.6-8.0 HB3 SER 127 - QG2 THR 74 far 0 35 0 - 7.6-8.4 HA LYS 123 - QD2 LEU 126 far 0 91 0 - 7.8-8.3 HA MET 113 - QG2 THR 74 far 0 51 0 - 8.0-8.7 HA MET 113 - QG1 VAL 80 far 0 93 0 - 8.4-9.4 HA GLU 122 - QG2 THR 74 far 0 51 0 - 8.6-9.4 HA GLU 122 - QD2 LEU 126 far 0 82 0 - 8.7-9.8 HA GLU 81 - QG2 THR 74 far 0 56 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 9954 from cnoeabs.peaks (4.63, 0.80, 21.79 ppm; 4.32 A increased from 4.07 A): 2 out of 4 assignments used, quality = 0.90: HA ARG 124 + QD2 LEU 126 OK 88 88 100 100 3.9-4.3 10671/2.1=73, 10673=69...(23) HA ARG 124 + QG2 THR 74 OK 21 55 40 98 4.7-5.2 3.0/9476=36, 3.0/9481=34...(14) HA PRO 129 - QG1 VAL 80 far 0 83 0 - 6.1-6.3 HA ASN 139 - QG1 VAL 80 far 0 81 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9955 from cnoeabs.peaks (7.14, 0.89, 24.85 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 117 + QG2 VAL 80 OK 98 99 100 99 4.7-5.4 2.2/8764=96...(5) Violated in 0 structures by 0.00 A. Peak 9956 from cnoeabs.peaks (7.86, 0.89, 24.85 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.98: H ALA 135 + QG2 VAL 80 OK 98 98 100 100 4.4-4.6 10411/8755=72...(20) H TYR 119 - QG2 VAL 80 far 0 99 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 9957 from cnoeabs.peaks (8.05, 0.89, 24.85 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QG2 VAL 80 OK 99 99 100 100 4.3-4.4 9622=88, 3.6/8748=87...(16) Violated in 0 structures by 0.00 A. Peak 9958 from cnoeabs.peaks (8.19, 0.89, 24.85 ppm; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.99: H GLU 131 + QG2 VAL 80 OK 99 99 100 100 4.1-4.5 7659/9548=81, 9552=80...(18) H ILE 136 - QG2 VAL 80 far 0 68 0 - 5.4-5.6 H ARG 124 - QG2 VAL 80 far 0 78 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 9959 from cnoeabs.peaks (6.77, 0.80, 21.79 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.59: H LYS 76 + QG2 THR 74 OK 37 38 100 96 5.2-5.3 8560/3.2=65, 6799/4.3=59...(8) QE TYR 112 + QG2 THR 74 OK 35 50 100 71 3.4-4.2 8492/8480=53...(6) H LYS 76 - QD2 LEU 126 far 3 65 5 - 5.5-6.0 QE TYR 112 - QD2 LEU 126 far 0 81 0 - 7.0-7.8 QE TYR 112 - QG1 VAL 80 far 0 92 0 - 7.6-7.9 H LYS 76 - QG1 VAL 80 far 0 76 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 9960 from cnoeabs.peaks (7.88, 0.80, 21.79 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.93: H ILE 83 + QG1 VAL 80 OK 79 81 100 98 4.4-4.9 3.2/9964=59...(13) H ALA 135 + QG1 VAL 80 OK 68 68 100 100 2.9-3.3 2.9/9627=91, 9956/2.1=49...(19) HD22 ASN 139 - QG1 VAL 80 far 0 89 0 - 6.3-6.8 H TYR 119 - QG2 THR 74 far 0 38 0 - 7.3-7.9 H ILE 83 - QG2 THR 74 far 0 41 0 - 8.6-8.9 H ILE 83 - QD2 LEU 126 far 0 69 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 9961 from cnoeabs.peaks (7.71, 0.80, 21.79 ppm; 5.63 A): 3 out of 4 assignments used, quality = 1.00: HD21 ASN 128 + QG1 VAL 80 OK 95 98 100 97 5.5-6.1 7604/10366=52, ~9524=38...(9) H LEU 132 + QG1 VAL 80 OK 89 89 100 100 3.4-3.9 8763/2.1=94, 3.6/8760=87...(26) H ALA 134 + QG1 VAL 80 OK 87 87 100 100 4.4-4.7 3.2/9621=75...(12) HD21 ASN 128 - QD2 LEU 126 far 0 89 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 9962 from cnoeabs.peaks (8.30, 0.89, 24.85 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: H ASN 128 + QG2 VAL 80 OK 100 100 100 100 3.0-3.9 9523=100, 7597/9991=77...(12) Violated in 0 structures by 0.00 A. Peak 9963 from cnoeabs.peaks (8.83, 0.89, 24.85 ppm; 6.60 A): 1 out of 1 assignment used, quality = 0.88: H LEU 79 + QG2 VAL 80 OK 88 89 100 100 4.2-4.4 4.7/6865=95, 3.6/8762=79...(5) Violated in 0 structures by 0.00 A. Peak 9964 from cnoeabs.peaks (8.88, 0.80, 21.79 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.93: H ASN 84 + QG1 VAL 80 OK 93 93 100 100 3.7-4.2 10452/9627=60...(16) H MET 113 - QG2 THR 74 far 0 56 0 - 8.8-9.6 H MET 113 - QG1 VAL 80 far 0 98 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 9965 from cnoeabs.peaks (8.89, 3.13, 67.65 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + HA VAL 80 OK 100 100 100 100 4.1-4.5 6918=100, 6924/2412=81...(17) H MET 113 - HA VAL 80 far 0 68 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 9966 from cnoeabs.peaks (8.58, 2.14, 35.27 ppm; 6.02 A increased from 5.35 A): 1 out of 1 assignment used, quality = 0.93: H LYS 85 + HG2 GLU 81 OK 93 93 100 100 5.4-5.8 9967/1.8=94...(11) Violated in 0 structures by 0.00 A. Peak 9967 from cnoeabs.peaks (8.57, 2.29, 35.27 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.98: H LYS 85 + HG3 GLU 81 OK 98 99 100 99 4.6-5.0 2604/8787=65...(11) Violated in 0 structures by 0.00 A. Peak 9968 from cnoeabs.peaks (0.79, 2.14, 35.27 ppm; 6.59 A increased from 5.27 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 80 + HG2 GLU 81 OK 97 97 100 100 6.3-6.4 9996/1.8=97...(7) QD2 LEU 126 + HG2 GLU 81 OK 74 100 100 75 6.0-6.5 8761/8768=40...(5) QG2 THR 74 - HG2 GLU 81 far 0 100 0 - 8.0-8.4 QD1 LEU 79 - HG2 GLU 81 far 0 100 0 - 8.1-8.4 QD1 LEU 72 - HG2 GLU 81 far 0 63 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9969 from cnoeabs.peaks (0.80, 2.29, 35.27 ppm; 5.26 A increased from 4.68 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 80 + HG3 GLU 81 OK 99 100 100 99 5.1-5.3 9970/2436=80...(8) QD2 LEU 126 - HG3 GLU 81 far 0 97 0 - 6.9-7.4 QD1 LEU 79 - HG3 GLU 81 far 0 83 0 - 8.0-8.2 QG2 THR 74 - HG3 GLU 81 far 0 87 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 9970 from cnoeabs.peaks (0.80, 4.02, 58.92 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 80 + HA GLU 81 OK 100 100 100 100 3.5-3.8 6874/2.9=69, 9953=56...(17) QD1 LEU 79 - HA GLU 81 far 0 87 0 - 6.7-6.9 QD2 LEU 126 - HA GLU 81 far 0 98 0 - 7.6-8.0 QG2 THR 74 - HA GLU 81 far 0 90 0 - 8.9-9.1 HG LEU 42 - HA GLU 37 far 0 79 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9971 from cnoeabs.peaks (7.53, 2.98, 66.39 ppm; 4.57 A): 2 out of 3 assignments used, quality = 0.99: H TRP 88 + HA VAL 82 OK 96 97 100 100 4.2-4.6 9973/2.4=89...(13) H LYS 86 + HA VAL 82 OK 60 60 100 99 3.6-4.2 4.7/6949=51, 4.7/9972=50...(16) H ILE 91 - HA VAL 82 far 0 100 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 9972 from cnoeabs.peaks (8.12, 2.98, 66.39 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HA VAL 82 OK 100 100 100 100 2.5-3.0 8877/2.4=87, 8887=72...(18) Violated in 0 structures by 0.00 A. Peak 9973 from cnoeabs.peaks (7.52, -1.12, 18.38 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.86: H TRP 88 + QG1 VAL 82 OK 86 87 100 99 2.0-2.5 8885=65, 3.0/8826=45...(22) H ILE 91 - QG1 VAL 82 far 0 97 0 - 4.1-4.3 H TYR 70 - QG1 VAL 82 far 0 60 0 - 8.4-9.0 H LEU 95 - QG1 VAL 82 far 0 85 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 9974 from cnoeabs.peaks (7.33, -1.12, 18.38 ppm; 5.44 A increased from 4.84 A): 2 out of 3 assignments used, quality = 0.98: H ARG 109 + QG1 VAL 82 OK 97 98 100 99 5.0-5.4 9269/8828=59...(12) H GLU 81 + QG1 VAL 82 OK 25 100 25 100 6.0-6.1 8776/2.1=90...(15) H GLY 77 - QG1 VAL 82 far 0 71 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 9975 from cnoeabs.peaks (7.20, -1.12, 18.38 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.7-3.1 2.5/9984=62...(15) Violated in 0 structures by 0.00 A. Peak 9976 from cnoeabs.peaks (7.75, -1.12, 18.38 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + QG1 VAL 82 OK 100 100 100 100 4.7-5.1 7048/11024=80...(11) Violated in 0 structures by 0.00 A. Peak 9977 from cnoeabs.peaks (7.33, 0.42, 24.59 ppm; 4.45 A increased from 4.19 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QG2 VAL 82 OK 100 100 100 100 4.5-4.7 6881/6896=85, 8776=82...(20) H GLY 77 + QG2 VAL 82 OK 71 71 100 100 4.1-4.6 4.6/8801=55, 3.6/8821=53...(18) H ARG 109 - QG2 VAL 82 far 0 98 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 9978 from cnoeabs.peaks (8.00, 0.42, 24.59 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG2 VAL 82 OK 99 99 100 100 4.1-4.3 3.0/8804=86...(16) Violated in 0 structures by 0.00 A. Peak 9979 from cnoeabs.peaks (8.34, 0.42, 24.59 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: H GLY 78 + QG2 VAL 82 OK 99 100 100 100 3.4-4.1 8702=82, 8561/8585=71...(10) Violated in 0 structures by 0.00 A. Peak 9980 from cnoeabs.peaks (8.56, 0.42, 24.59 ppm; 5.49 A increased from 5.17 A): 1 out of 2 assignments used, quality = 1.00: H LYS 85 + QG2 VAL 82 OK 100 100 100 100 5.0-5.3 6949/2492=90...(15) H LEU 72 - QG2 VAL 82 far 0 99 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 9981 from cnoeabs.peaks (8.88, 0.42, 24.59 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.99: H ASN 84 + QG2 VAL 82 OK 99 99 100 100 5.2-5.6 3.2/6908=95...(18) H MET 113 - QG2 VAL 82 far 0 89 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 9982 from cnoeabs.peaks (8.56, -1.12, 18.38 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H LYS 85 + QG1 VAL 82 OK 100 100 100 100 4.6-4.9 10037=95, 6949/2.4=90...(13) H LEU 72 - QG1 VAL 82 far 0 99 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 9984 from cnoeabs.peaks (6.52, -1.12, 18.38 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 88 + QG1 VAL 82 OK 98 98 100 100 3.5-4.0 2.5/9975=77...(15) Violated in 0 structures by 0.00 A. Peak 9985 from cnoeabs.peaks (6.43, -1.12, 18.38 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QG1 VAL 82 OK 100 100 100 100 4.1-4.2 2.5/8828=80, 2.4/9984=74...(16) Violated in 0 structures by 0.00 A. Peak 9986 from cnoeabs.peaks (3.11, -1.12, 18.38 ppm; 4.73 A increased from 4.45 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 79 + QG1 VAL 82 OK 97 97 100 100 4.5-4.7 8794=96, 10006/2.1=89...(16) HA ALA 105 + QG1 VAL 82 OK 69 100 100 69 4.5-5.0 7296/9974=30...(7) HA VAL 80 - QG1 VAL 82 far 0 81 0 - 6.0-6.2 HD2 ARG 109 - QG1 VAL 82 far 0 100 0 - 6.4-7.4 HB3 PHE 106 - QG1 VAL 82 far 0 98 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 9987 from cnoeabs.peaks (3.14, 0.42, 24.59 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.88: HA LEU 79 + QG2 VAL 82 OK 88 89 100 100 3.3-3.6 8714=60, 8715/8797=59...(11) HA VAL 80 - QG2 VAL 82 far 0 99 0 - 5.8-6.1 HD2 ARG 109 - QG2 VAL 82 far 0 63 0 - 7.6-9.1 HB2 TYR 70 - QG2 VAL 82 far 0 99 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 9988 from cnoeabs.peaks (-1.13, 3.67, 64.81 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA ILE 83 OK 99 99 100 100 3.1-3.4 8824=91, 6907/2.9=70...(20) Violated in 0 structures by 0.00 A. Peak 9989 from cnoeabs.peaks (-1.13, 0.85, 16.44 ppm; 4.88 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + QG2 ILE 83 OK 97 97 100 100 4.5-4.8 9988/2515=77...(22) Violated in 0 structures by 0.00 A. Peak 9990 from cnoeabs.peaks (-1.13, 1.30, 27.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HG12 ILE 83 OK 99 99 100 100 3.7-4.4 10020/2.1=100...(20) Violated in 0 structures by 0.00 A. Peak 9991 from cnoeabs.peaks (-1.12, 1.91, 27.66 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + HG13 ILE 83 OK 100 100 100 100 3.1-4.0 2.1/11136=83...(18) QG1 VAL 82 - HB3 GLN 111 far 0 58 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9992 from cnoeabs.peaks (1.38, 3.67, 64.81 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.97: HB VAL 82 + HA ILE 83 OK 97 97 100 100 4.3-4.4 2.1/9988=77, 6906/2.9=75...(18) HB2 ARG 109 - HA ILE 83 far 10 100 10 - 4.4-6.5 HG2 LYS 86 - HA ILE 83 far 0 99 0 - 5.4-6.7 HG LEU 132 - HA ILE 83 far 0 100 0 - 8.6-9.0 Violated in 3 structures by 0.00 A. Peak 9993 from cnoeabs.peaks (1.51, 3.67, 64.81 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 135 + HA ILE 83 OK 98 98 100 100 4.1-4.3 10017/2515=93...(18) HG3 LYS 85 - HA ILE 83 far 0 99 0 - 6.0-6.4 HG3 LYS 76 - HA ILE 83 far 0 95 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 9994 from cnoeabs.peaks (1.52, 1.75, 38.66 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 135 + HB ILE 83 OK 100 100 100 100 1.8-1.9 9643=99, 10319/2.1=99...(22) HG3 LYS 85 - HB ILE 83 far 0 100 0 - 6.3-6.8 HB3 LEU 79 - HB ILE 83 far 0 60 0 - 6.4-7.0 HG3 LYS 76 - HB ILE 83 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9996 from cnoeabs.peaks (0.79, 1.75, 38.66 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 80 + HB ILE 83 OK 100 100 100 100 3.3-3.7 9627/9643=89...(22) QD1 LEU 79 + HB ILE 83 OK 92 95 100 98 4.3-4.8 9937/4.0=44, 2401/3.0=39...(15) Violated in 0 structures by 0.00 A. Peak 9997 from cnoeabs.peaks (0.57, 1.75, 38.66 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 132 + HB ILE 83 OK 95 95 100 100 3.6-4.0 10004/3.2=87...(16) Violated in 0 structures by 0.00 A. Peak 9998 from cnoeabs.peaks (1.53, 0.85, 16.44 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 135 + QG2 ILE 83 OK 100 100 100 100 2.0-2.4 10319=74, 9643/2.1=47...(26) HB3 LEU 79 - QG2 ILE 83 far 0 76 0 - 6.7-7.2 HG3 LYS 85 - QG2 ILE 83 far 0 99 0 - 6.8-7.1 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9999 from cnoeabs.peaks (0.40, 0.67, 15.13 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 132 + QD1 ILE 83 OK 99 99 100 100 3.4-3.8 2.1/10004=93...(20) QG2 VAL 82 - QD1 ILE 83 far 0 87 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 10000 from cnoeabs.peaks (0.11, 0.67, 15.13 ppm; 5.79 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QD1 ILE 83 OK 99 100 100 100 4.4-5.1 8796/10020=69...(12) Violated in 0 structures by 0.00 A. Peak 10001 from cnoeabs.peaks (-1.13, 0.67, 15.13 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + QD1 ILE 83 OK 98 98 100 100 4.3-4.9 6907/6914=78...(20) Violated in 0 structures by 0.00 A. Peak 10002 from cnoeabs.peaks (1.52, 0.67, 15.13 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + QD1 ILE 83 OK 100 100 100 100 2.1-2.6 10317=98, 10017/2541=61...(23) HB3 LEU 79 + QD1 ILE 83 OK 36 71 55 92 3.5-4.3 3.0/2542=23...(26) HG3 LYS 85 - QD1 ILE 83 far 0 100 0 - 6.8-7.5 HG3 LYS 76 - QD1 ILE 83 far 0 100 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 10003 from cnoeabs.peaks (1.63, 0.67, 15.13 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.65: HG13 ILE 136 + QD1 ILE 83 OK 65 65 100 99 2.7-3.7 1.8/10021=65...(20) HG2 ARG 140 - QD1 ILE 83 far 0 63 0 - 6.9-7.9 HB2 LEU 87 - QD1 ILE 83 far 0 97 0 - 7.3-9.7 HG LEU 108 - QD1 ILE 83 far 0 85 0 - 7.7-9.1 HB2 LYS 114 - QD1 ILE 83 far 0 73 0 - 8.8-10.0 Violated in 2 structures by 0.01 A. Peak 10004 from cnoeabs.peaks (0.58, 0.67, 15.13 ppm; 2.71 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 132 + QD1 ILE 83 OK 97 100 100 97 1.6-1.8 8755/9984=36...(21) QD1 LEU 66 - QD1 ILE 83 far 0 99 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 10005 from cnoeabs.peaks (1.40, 0.67, 15.13 ppm; 3.93 A increased from 3.49 A): 3 out of 8 assignments used, quality = 0.97: HG LEU 132 + QD1 ILE 83 OK 85 85 100 100 3.7-3.9 2.1/10004=94...(13) HB2 ARG 109 + QD1 ILE 83 OK 58 90 65 99 3.9-5.1 3.6/10030=52...(17) HB VAL 82 + QD1 ILE 83 OK 46 71 65 99 3.9-4.7 2.1/10020=50...(18) HG12 ILE 91 - QD1 ILE 83 far 0 60 0 - 8.0-8.8 HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 8.1-9.2 HG LEU 116 - QD1 ILE 83 far 0 99 0 - 8.8-10.0 HD2 LYS 114 - QD1 ILE 83 far 0 97 0 - 9.0-11.1 HB2 LEU 69 - QD1 ILE 83 far 0 95 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10006 from cnoeabs.peaks (2.80, 0.85, 16.44 ppm; 3.74 A): 2 out of 4 assignments used, quality = 0.96: HB3 ASN 139 + QG2 ILE 83 OK 88 99 95 94 4.1-4.4 1.8/9729=62, 3.5/9733=49...(7) HB2 ASN 139 + QG2 ILE 83 OK 66 71 100 93 3.2-3.5 3.5/9733=49, 9729=42...(10) HB3 ASN 84 - QG2 ILE 83 far 0 89 0 - 4.5-5.9 HG3 GLN 111 - QG2 ILE 83 far 0 87 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 10007 from cnoeabs.peaks (3.12, 0.85, 16.44 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 109 + QG2 ILE 83 OK 99 99 100 100 3.2-4.6 3.6/11043=45, ~10030=39...(24) HA VAL 80 + QG2 ILE 83 OK 92 92 100 100 3.9-4.2 8742/2541=67...(17) HA LEU 79 - QG2 ILE 83 far 0 100 0 - 6.3-6.6 HB3 PHE 106 - QG2 ILE 83 far 0 100 0 - 6.5-8.3 HA ALA 105 - QG2 ILE 83 far 0 97 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 10008 from cnoeabs.peaks (3.11, 0.67, 15.13 ppm; 3.26 A): 3 out of 5 assignments used, quality = 1.00: HD2 ARG 109 + QD1 ILE 83 OK 98 100 100 98 2.1-3.5 1.8/10030=53...(25) HA VAL 80 + QD1 ILE 83 OK 77 78 100 99 1.7-2.4 8742=56, 3.2/9984=48...(22) HA LEU 79 + QD1 ILE 83 OK 47 97 55 88 3.4-4.3 4.8/8742=26, 3.7/2542=20...(17) HA ALA 105 - QD1 ILE 83 far 0 100 0 - 7.3-8.0 HB3 PHE 106 - QD1 ILE 83 far 0 97 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 10009 from cnoeabs.peaks (3.30, 0.67, 15.13 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 83 OK 100 100 100 100 1.9-4.0 9274=98, 1.8/10008=41...(24) HB2 TRP 88 - QD1 ILE 83 far 0 100 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 10010 from cnoeabs.peaks (4.08, 0.67, 15.13 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 132 + QD1 ILE 83 OK 100 100 100 100 3.2-3.8 4511/10004=99...(10) HB THR 110 - QD1 ILE 83 far 0 65 0 - 7.1-8.7 HD3 PRO 118 - QD1 ILE 83 far 0 92 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 10011 from cnoeabs.peaks (3.95, 3.67, 64.81 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.87: HA LYS 86 + HA ILE 83 OK 87 92 100 95 3.3-3.9 3.0/10048=54, 10050=48...(11) HA PHE 106 - HA ILE 83 far 0 97 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 10012 from cnoeabs.peaks (3.09, 3.67, 64.81 ppm; 5.57 A): 3 out of 6 assignments used, quality = 0.86: HE2 LYS 86 + HA ILE 83 OK 54 60 100 90 4.8-5.4 6.3/10011=50...(8) HD2 ARG 109 + HA ILE 83 OK 50 83 65 93 5.7-6.9 10737/8834=39, ~11060=36...(12) HB3 TRP 88 + HA ILE 83 OK 39 68 60 95 5.1-7.1 5.3/8914=70...(7) HE3 LYS 86 - HA ILE 83 poor 16 57 35 80 5.4-7.0 6.3/10011=50...(6) HA ALA 105 - HA ILE 83 far 0 90 0 - 6.3-7.0 HA2 GLY 78 - HA ILE 83 far 0 95 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 10013 from cnoeabs.peaks (2.77, 0.67, 15.13 ppm; 6.42 A): 2 out of 6 assignments used, quality = 0.93: HB3 ASN 84 + QD1 ILE 83 OK 74 98 75 100 5.6-7.1 6931/6928=89...(8) HG3 MET 113 + QD1 ILE 83 OK 73 76 100 96 2.8-6.2 3.3/11045=81...(5) HB3 ASP 137 - QD1 ILE 83 far 0 68 0 - 7.5-8.3 HG3 GLN 111 - QD1 ILE 83 far 0 99 0 - 9.2-10.8 HE2 LYS 114 - QD1 ILE 83 far 0 95 0 - 9.3-12.2 HB2 ASN 128 - QD1 ILE 83 far 0 71 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10014 from cnoeabs.peaks (4.26, 0.85, 16.44 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 135 + QG2 ILE 83 OK 100 100 100 100 3.4-3.9 2.1/10017=98, ~9643=58...(28) HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.2-6.5 HA ARG 140 - QG2 ILE 83 far 0 89 0 - 6.8-7.1 HA ARG 141 - QG2 ILE 83 far 0 78 0 - 9.1-9.5 HA3 GLY 78 - QG2 ILE 83 far 0 83 0 - 9.3-9.6 HA GLU 142 - QG2 ILE 83 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 10015 from cnoeabs.peaks (4.64, 0.85, 16.44 ppm; 6.02 A): 1 out of 3 assignments used, quality = 1.00: HA ASN 139 + QG2 ILE 83 OK 100 100 100 100 5.0-5.2 3.0/10026=100...(9) HG1 THR 110 - QG2 ILE 83 far 0 100 0 - 7.3-8.4 HA LEU 87 - QG2 ILE 83 far 0 99 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 10016 from cnoeabs.peaks (4.43, 0.85, 16.44 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.6-3.9 8855=96, 2.9/6925=62...(21) Violated in 0 structures by 0.00 A. Peak 10017 from cnoeabs.peaks (4.42, 1.75, 38.66 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 84 + HB ILE 83 OK 99 99 100 100 4.2-4.3 2.9/6924=99...(16) Violated in 0 structures by 0.00 A. Peak 10018 from cnoeabs.peaks (4.45, 3.67, 64.81 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.85: HA ASN 84 + HA ILE 83 OK 85 85 100 100 4.7-4.7 4.8=100 HA ASP 137 - HA ILE 83 far 0 97 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 10019 from cnoeabs.peaks (6.84, 0.67, 15.13 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.96: HZ2 TRP 88 + QD1 ILE 83 OK 96 96 100 100 2.8-3.6 2.8/10024=55...(28) HE21 GLN 133 - QD1 ILE 83 far 0 63 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 10020 from cnoeabs.peaks (6.84, 1.91, 27.66 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.87: HZ2 TRP 88 + HG13 ILE 83 OK 87 87 100 100 2.7-3.6 10019/2.1=99, ~8921=86...(29) HE21 GLN 62 - HG3 PRO 12 far 3 65 5 - 4.9-17.5 HE21 GLN 62 - HG2 PRO 12 far 3 58 5 - 4.9-15.9 HZ2 TRP 88 - HB3 GLN 111 far 0 45 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 10021 from cnoeabs.peaks (7.91, 1.30, 27.66 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.99: H ILE 83 + HG12 ILE 83 OK 99 99 100 100 3.0-3.6 4.4=100 HD22 ASN 139 - HG12 ILE 83 far 0 97 0 - 5.8-6.3 H ASN 139 - HG12 ILE 83 far 0 81 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 10022 from cnoeabs.peaks (8.89, 1.30, 27.66 ppm; 6.29 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + HG12 ILE 83 OK 100 100 100 100 4.9-5.2 6924/3.0=100...(21) H MET 113 - HG12 ILE 83 poor 11 68 40 41 6.3-7.8 9316/2401=25...(3) Violated in 0 structures by 0.00 A. Peak 10023 from cnoeabs.peaks (9.55, 1.30, 27.66 ppm; 6.03 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 88 + HG12 ILE 83 OK 97 97 100 100 2.1-2.7 8836/2518=97...(23) Violated in 0 structures by 0.00 A. Peak 10024 from cnoeabs.peaks (9.54, 0.67, 15.13 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QD1 ILE 83 OK 100 100 100 100 3.6-4.2 8924=95, 8921/2.1=88...(26) Violated in 0 structures by 0.00 A. Peak 10026 from cnoeabs.peaks (7.34, 0.67, 15.13 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QD1 ILE 83 OK 99 99 100 100 4.3-5.1 3.6/8742=95...(13) H ARG 109 + QD1 ILE 83 OK 99 99 100 100 5.4-6.1 9269/10019=72...(11) H GLY 77 - QD1 ILE 83 far 0 76 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 10027 from cnoeabs.peaks (8.21, 0.67, 15.13 ppm; 6.30 A): 1 out of 4 assignments used, quality = 0.99: H ILE 136 + QD1 ILE 83 OK 99 99 100 100 3.5-4.1 7748/3.1=99...(18) H GLU 131 - QD1 ILE 83 far 0 65 0 - 7.6-8.1 H THR 74 - QD1 ILE 83 far 0 97 0 - 8.6-9.4 H ARG 141 - QD1 ILE 83 far 0 97 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 10028 from cnoeabs.peaks (8.49, 0.67, 15.13 ppm; 5.81 A): 1 out of 2 assignments used, quality = 1.00: H VAL 80 + QD1 ILE 83 OK 100 100 100 100 3.1-3.9 2.8/8742=99...(21) H LEU 108 - QD1 ILE 83 far 0 81 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 10029 from cnoeabs.peaks (7.53, 0.85, 16.44 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.73: H LYS 86 + QG2 ILE 83 OK 73 73 100 99 4.6-4.9 8833/2515=62, ~10011=44...(9) H TRP 88 - QG2 ILE 83 far 0 99 0 - 6.1-6.9 H ILE 91 - QG2 ILE 83 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10032 from cnoeabs.peaks (3.67, 4.43, 55.60 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 83 + HA ASN 84 OK 100 100 100 100 4.7-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 10033 from cnoeabs.peaks (4.02, 4.43, 55.60 ppm; 5.46 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 81 + HA ASN 84 OK 100 100 100 100 5.3-5.6 6919/2.9=94, 2439/3.0=91...(8) HB3 SER 138 + HA ASN 84 OK 59 83 100 71 4.3-5.2 9721/10034=36...(4) HB2 SER 138 + HA ASN 84 OK 36 83 100 43 4.3-5.2 9744/9746=28...(3) Violated in 0 structures by 0.00 A. Peak 10034 from cnoeabs.peaks (1.52, 4.43, 55.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 135 + HA ASN 84 OK 100 100 100 100 3.0-3.6 10017/10016=67...(16) HG3 LYS 85 - HA ASN 84 far 0 100 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 10038 from cnoeabs.peaks (0.71, 1.70, 31.43 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + HB2 LYS 85 OK 100 100 100 100 1.9-3.5 8904/2.9=52...(40) QD1 LEU 87 + HB2 LYS 85 OK 100 100 100 100 1.6-3.0 10065=43, 2809/6996=42...(38) Violated in 0 structures by 0.00 A. Peak 10039 from cnoeabs.peaks (0.72, 1.86, 31.43 ppm; 3.38 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HB3 LYS 85 OK 98 99 100 100 2.5-3.9 8891=46, 10065/1.8=34...(33) QD1 LEU 87 + HB3 LYS 76 OK 66 66 100 100 2.5-3.2 10772/1.8=63, 8891=52...(33) QD2 LEU 87 + HB3 LYS 76 OK 50 67 75 100 2.9-5.4 8897=67, ~10772=38...(34) QD2 LEU 87 + HB3 LYS 85 OK 25 99 25 100 3.0-5.0 8904/2.9=42, 2.1/8891=33...(36) QD2 LEU 108 - HB3 LYS 76 far 0 59 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 10040 from cnoeabs.peaks (0.71, 1.32, 25.93 ppm; 4.04 A increased from 3.40 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HG2 LYS 85 OK 100 100 100 100 3.2-3.9 8860/2573=45...(46) QD2 LEU 87 + HG2 LYS 85 OK 70 100 70 100 4.4-5.0 8904/2573=57...(48) QD2 LEU 87 - HG LEU 79 far 0 58 0 - 7.5-10.9 QD1 LEU 87 - HG LEU 79 far 0 58 0 - 8.6-9.5 QD2 LEU 108 - HG LEU 79 far 0 42 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10041 from cnoeabs.peaks (0.72, 1.52, 25.93 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG3 LYS 85 OK 96 97 100 100 3.2-3.7 8904/2574=38...(54) QD1 LEU 87 + HG3 LYS 85 OK 95 96 100 100 1.9-2.6 10048/1.8=40...(52) QD1 LEU 108 - HG3 LYS 85 far 0 68 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10042 from cnoeabs.peaks (2.16, 1.32, 25.93 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.89: HG2 GLU 81 + HG2 LYS 85 OK 89 89 100 100 4.2-4.6 8780=81, 8779/1.8=75...(30) HB3 LYS 86 - HG2 LYS 85 far 0 76 0 - 6.6-7.9 HB2 GLN 133 - HG LEU 79 far 0 50 0 - 8.5-8.9 HB3 GLN 133 - HG LEU 79 far 0 51 0 - 9.3-9.9 HG2 GLU 81 - HG LEU 79 far 0 46 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 10043 from cnoeabs.peaks (2.15, 1.52, 25.93 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + HG3 LYS 85 OK 99 99 100 100 3.6-4.2 8779=99, 8780/1.8=88...(31) HB VAL 73 - HG3 LYS 85 far 0 63 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10044 from cnoeabs.peaks (8.88, 1.32, 25.93 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.97: H ASN 84 + HG2 LYS 85 OK 96 96 100 100 3.6-4.1 3.1/2604=93, 6926=79...(17) H MET 113 + HG LEU 79 OK 32 53 60 100 5.2-6.3 9317/2.1=92, 9316/2.1=89...(18) H ASN 84 - HG LEU 79 far 0 52 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 10045 from cnoeabs.peaks (7.57, 1.32, 25.93 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.92: H LYS 86 + HG2 LYS 85 OK 92 92 100 100 4.1-4.3 3.6/2573=82, 6974/1.8=79...(11) H LYS 86 - HG LEU 79 far 0 49 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 10046 from cnoeabs.peaks (7.55, 1.52, 25.93 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H LYS 86 + HG3 LYS 85 OK 100 100 100 100 3.8-4.2 6974=100, 6967/6962=88...(12) H TRP 88 - HG3 LYS 85 far 0 93 0 - 5.9-7.1 H ILE 91 - HG3 LYS 85 far 0 81 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 10047 from cnoeabs.peaks (-1.14, 1.30, 26.06 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: QG1 VAL 82 + HG LEU 87 OK 95 95 100 100 3.6-4.0 8883/2.1=83...(30) QG1 VAL 82 - HG LEU 79 far 0 75 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 10050 from cnoeabs.peaks (3.65, 3.93, 57.01 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.94: HA ILE 83 + HA LYS 86 OK 94 95 100 99 3.3-3.9 10011=80, 8833/3.0=56...(12) Violated in 0 structures by 0.00 A. Peak 10051 from cnoeabs.peaks (0.72, 1.57, 28.74 ppm; 3.47 A): 3 out of 4 assignments used, quality = 0.99: QD1 LEU 87 + HD2 LYS 85 OK 95 97 100 98 2.1-3.6 10048/3.0=29...(30) QD1 LEU 87 + HD3 LYS 85 OK 87 90 100 97 2.2-3.8 10048/3.0=29...(29) QD2 LEU 87 + HD3 LYS 85 OK 22 91 25 96 3.0-5.5 10041/3.0=25...(30) QD2 LEU 87 - HD2 LYS 85 far 15 97 15 - 3.8-5.0 Violated in 0 structures by 0.00 A. Peak 10052 from cnoeabs.peaks (0.72, 2.95, 41.80 ppm; 4.43 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HE2 LYS 85 OK 98 99 100 99 1.9-4.7 10048/3.5=42...(29) QD1 LEU 87 + HE3 LYS 85 OK 96 97 100 100 1.9-4.5 10048/3.5=42...(30) QD2 LEU 87 + HE3 LYS 85 OK 34 97 35 99 3.7-6.3 8904/5.8=35...(30) QD2 LEU 87 + HE2 LYS 85 OK 25 99 25 99 4.1-6.5 8904/5.8=35...(28) QD2 LEU 87 - HE2 LYS 93 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 10053 from cnoeabs.peaks (-1.12, 3.93, 57.01 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA LYS 86 OK 99 99 100 100 3.3-3.7 8877/6991=93...(12) Violated in 0 structures by 0.00 A. Peak 10054 from cnoeabs.peaks (6.77, 2.18, 28.31 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: HZ3 TRP 17 - HB2 GLN 25 far 4 77 5 - 5.5-18.6 Violated in 20 structures by 7.70 A. Peak 10055 from cnoeabs.peaks (-1.13, 0.71, 22.21 ppm; 4.45 A increased from 3.75 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + QD2 LEU 87 OK 97 97 100 100 1.6-4.4 8883/2.1=79, 8808/3.1=75...(42) Violated in 0 structures by 0.00 A. Peak 10056 from cnoeabs.peaks (0.42, 1.30, 26.06 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 82 + HG LEU 87 OK 100 100 100 100 3.2-3.9 8882/2.1=96, 11566=90...(41) QD2 LEU 132 + HG LEU 79 OK 51 51 100 100 2.8-3.7 10979=56, ~11557=54...(25) QG2 VAL 82 - HG LEU 79 far 0 84 0 - 5.8-6.2 HG2 LYS 114 - HG LEU 79 far 0 57 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10058 from cnoeabs.peaks (7.19, 4.17, 60.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.99: HE3 TRP 88 + HA TRP 88 OK 99 99 100 100 1.9-2.5 2822=98, 9975/8931=43...(17) H GLU 37 - HA PHE 38 far 0 66 0 - 5.0-5.1 H LYS 36 - HA PHE 38 far 0 87 0 - 6.6-6.9 QD PHE 45 - HA PHE 38 far 0 53 0 - 7.9-9.3 QD PHE 45 - HA GLU 120 far 0 52 0 - 8.2-8.8 QD TYR 27 - HA PHE 38 far 0 87 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 10059 from cnoeabs.peaks (7.19, 3.07, 29.09 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + HB3 TRP 88 OK 99 99 100 100 2.9-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 10060 from cnoeabs.peaks (4.23, 0.71, 25.72 ppm; 5.43 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 85 + QD1 LEU 87 OK 100 100 100 100 4.0-5.3 8904/2.1=98, 3.0/8907=84...(34) Violated in 0 structures by 0.00 A. Peak 10061 from cnoeabs.peaks (1.73, 0.71, 25.72 ppm; 3.79 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.91: HB3 GLU 81 + QD1 LEU 87 OK 91 99 100 92 3.4-3.8 3.0/8781=47, 3.0/8789=36...(17) HB2 GLU 81 - QD1 LEU 87 far 0 100 0 - 4.9-5.3 HG3 ARG 89 - QD1 LEU 87 far 0 98 0 - 5.7-8.6 HB ILE 83 - QD1 LEU 87 far 0 85 0 - 6.7-7.9 HB3 ARG 109 - QD1 LEU 87 far 0 96 0 - 8.6-11.3 Violated in 2 structures by 0.00 A. Peak 10062 from cnoeabs.peaks (0.32, 0.71, 25.72 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + QD1 LEU 87 OK 100 100 100 100 3.5-4.2 11029/8883=63...(23) Violated in 0 structures by 0.00 A. Peak 10063 from cnoeabs.peaks (1.05, 4.17, 60.43 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 2.3-2.8 8989=100, 1.8/10067=80...(19) HB2 LEU 116 - HA GLU 120 far 0 85 0 - 5.9-8.2 HG2 ARG 35 - HA PHE 38 far 0 57 0 - 7.0-9.6 QG2 VAL 53 - HA PHE 38 far 0 85 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 10065 from cnoeabs.peaks (6.43, 6.53, 121.14 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + HZ3 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 10067 from cnoeabs.peaks (0.67, 6.83, 113.40 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + HZ2 TRP 88 OK 99 99 100 100 2.8-3.6 10039=99, 10024/2.8=81...(30) HB3 LEU 116 - HZ2 TRP 88 far 0 97 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 10068 from cnoeabs.peaks (7.62, 4.29, 59.11 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: H LYS 93 + HA ARG 89 OK 100 100 100 100 4.1-4.6 3.2/7064=72, 7079=70...(12) H LEU 97 - HA ARG 89 far 0 57 0 - 7.5-8.1 Violated in 1 structures by 0.00 A. Peak 10069 from cnoeabs.peaks (7.55, 4.29, 59.11 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.88: H ILE 91 + HA ARG 89 OK 76 76 100 100 4.2-4.4 7029/3.5=77, 3.5/7064=77...(13) H TRP 88 + HA ARG 89 OK 52 90 100 58 5.4-5.4 7024/3.5=52, 8934/3.0=11 H LEU 95 - HA ARG 89 far 0 92 0 - 7.8-8.2 H LYS 86 - HA ARG 89 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10071 from cnoeabs.peaks (2.75, 2.03, 28.78 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 76 + HB2 GLU 90 OK 97 100 100 97 1.9-3.8 10276/1.8=43, ~10276=32...(15) HE3 LYS 76 + HB2 GLU 90 OK 95 98 100 97 2.1-3.9 10276/1.8=42, ~10276=32...(15) Violated in 0 structures by 0.00 A. Peak 10072 from cnoeabs.peaks (2.76, 2.27, 36.00 ppm; 4.18 A): 4 out of 8 assignments used, quality = 1.00: HE3 LYS 76 + HG2 GLU 90 OK 90 100 95 95 3.5-4.9 10210/1.8=31...(15) HE2 LYS 76 + HG2 GLU 90 OK 89 99 95 95 3.5-4.8 10210/1.8=30...(15) HE3 LYS 76 + HG3 GLU 90 OK 70 73 100 97 2.0-3.5 10210=33, 1.8/10210=29...(18) HE2 LYS 76 + HG3 GLU 90 OK 68 70 100 97 1.9-3.8 10210=32, 1.8/10210=30...(17) HE2 LYS 76 - HG3 GLU 75 poor 9 37 25 - 3.7-5.5 HE3 LYS 76 - HG3 GLU 75 poor 8 38 20 - 3.4-5.8 HB3 ASP 137 - HG3 GLU 142 far 0 56 0 - 8.2-11.2 HB3 ASN 84 - HG3 GLU 142 far 0 64 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 10076 from cnoeabs.peaks (0.72, 2.03, 28.78 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + HB2 GLU 90 OK 98 98 100 100 3.6-4.3 8898=84, 8954/2917=47...(24) QD1 LEU 87 + HB2 GLU 90 OK 87 97 90 99 4.2-5.3 2.1/8898=68...(23) QD1 LEU 108 - HB2 GLU 90 far 0 63 0 - 6.1-7.0 QD2 LEU 108 - HB2 GLU 90 far 0 96 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 10077 from cnoeabs.peaks (0.32, 2.03, 28.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HB2 GLU 90 OK 100 100 100 100 2.4-4.2 2986/2923=81...(14) Violated in 0 structures by 0.00 A. Peak 10079 from cnoeabs.peaks (7.21, 1.42, 27.10 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 88 + HG12 ILE 91 OK 97 97 100 100 2.5-3.3 8993/2.1=87, 8998/3.2=86...(19) Violated in 0 structures by 0.00 A. Peak 10080 from cnoeabs.peaks (6.43, 0.93, 18.02 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QG2 ILE 91 OK 100 100 100 100 4.0-4.7 2.4/8999=87...(8) Violated in 2 structures by 0.01 A. Peak 10081 from cnoeabs.peaks (7.63, 0.93, 18.02 ppm; 5.40 A increased from 4.80 A): 1 out of 4 assignments used, quality = 1.00: H LYS 93 + QG2 ILE 91 OK 100 100 100 100 5.2-5.3 3.2/2969=90...(13) H VAL 82 - QG2 ILE 91 far 0 100 0 - 6.8-7.0 H LEU 97 - QG2 ILE 91 far 0 71 0 - 6.8-7.2 H LEU 66 - QG2 ILE 91 far 0 96 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 10082 from cnoeabs.peaks (7.80, 0.93, 18.02 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.98: H GLY 94 + QG2 ILE 91 OK 98 98 100 100 4.6-4.7 9001/2963=81, 9048=65...(12) H THR 110 - QG2 ILE 91 far 0 83 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 10083 from cnoeabs.peaks (8.01, 0.93, 18.02 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.97: H VAL 73 + QG2 ILE 91 OK 97 97 100 100 2.0-2.5 8996/2989=86...(27) H ALA 104 - QG2 ILE 91 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 10084 from cnoeabs.peaks (7.76, 2.39, 35.83 ppm; 5.39 A increased from 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + HB ILE 91 OK 100 100 100 100 5.2-5.4 7048/7055=97...(19) Violated in 0 structures by 0.00 A. Peak 10086 from cnoeabs.peaks (7.22, 1.15, 22.16 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.89: HE3 TRP 88 + QG2 THR 92 OK 89 89 100 100 3.7-4.1 9004/7076=70...(15) HE3 TRP 17 - QG2 THR 18 poor 16 40 40 - 3.6-7.2 QD TYR 27 - QG2 THR 18 far 0 32 0 - 6.3-14.8 Violated in 0 structures by 0.00 A. Peak 10087 from cnoeabs.peaks (7.80, 1.15, 22.16 ppm; 5.71 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.98: H GLY 94 + QG2 THR 92 OK 98 98 100 100 5.5-5.6 3.2/7086=92...(13) H LEU 26 - QG2 THR 18 far 0 24 0 - 6.4-14.4 H TYR 27 - QG2 THR 18 far 0 31 0 - 6.8-15.8 H THR 110 - QG2 THR 92 far 0 83 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 10088 from cnoeabs.peaks (7.53, 4.24, 67.71 ppm; 5.54 A): 1 out of 3 assignments used, quality = 0.98: H LEU 95 + HB THR 92 OK 98 98 100 100 4.9-5.0 3.9/9022=66...(12) H ILE 91 - HB THR 92 far 0 100 0 - 6.2-6.3 H TRP 88 - HB THR 92 far 0 99 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 10090 from cnoeabs.peaks (8.07, 4.22, 58.90 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + HA LYS 93 OK 100 100 100 100 3.3-3.4 11692=99, 7130/9085=56...(15) Violated in 0 structures by 0.00 A. Peak 10092 from cnoeabs.peaks (8.68, 1.84, 32.09 ppm; 5.44 A increased from 4.58 A): 1 out of 2 assignments used, quality = 1.00: H THR 92 + HB2 LYS 93 OK 100 100 100 100 5.2-5.5 3.2/7088=99...(14) H THR 92 - HB3 LYS 76 far 0 73 0 - 8.7-9.7 Violated in 1 structures by 0.00 A. Peak 10093 from cnoeabs.peaks (8.69, 1.89, 32.09 ppm; 4.86 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.93: H THR 92 + HB3 LYS 93 OK 93 93 100 100 4.6-4.7 3.2/7089=93, ~7088=66...(15) H VAL 53 - HB3 LYS 48 far 0 68 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 10095 from cnoeabs.peaks (7.80, 3.65, 66.86 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.96: H GLY 94 + HA THR 92 OK 96 96 100 100 4.2-4.4 7096/3.6=92...(16) Violated in 0 structures by 0.00 A. Peak 10096 from cnoeabs.peaks (1.72, 1.15, 22.16 ppm; 3.46 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 89 - QG2 THR 92 far 0 100 0 - 4.7-6.3 HB3 LEU 95 - QG2 THR 92 far 0 89 0 - 4.8-5.1 HB3 ARG 109 - QG2 THR 92 far 0 100 0 - 7.0-8.1 HB ILE 58 - QG2 THR 18 far 0 29 0 - 7.4-14.2 HG LEU 66 - QG2 THR 92 far 0 100 0 - 9.1-10.8 HG LEU 66 - QG2 THR 18 far 0 40 0 - 9.7-17.3 HD2 LYS 86 - QG2 THR 92 far 0 85 0 - 9.9-11.4 Violated in 20 structures by 1.06 A. Peak 10097 from cnoeabs.peaks (1.98, 1.15, 22.16 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.99: QE MET 59 + QG2 THR 92 OK 99 99 100 99 2.0-3.1 9200/9197=74...(17) HB VAL 63 - QG2 THR 18 far 0 39 0 - 6.0-12.2 HB2 GLN 111 - QG2 THR 92 far 0 93 0 - 7.0-7.3 HB3 GLU 90 - QG2 THR 92 far 0 78 0 - 7.3-7.4 QE MET 11 - QG2 THR 18 far 0 29 0 - 7.6-12.0 HB2 LYS 61 - QG2 THR 18 far 0 22 0 - 8.2-14.9 QE MET 113 - QG2 THR 92 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10098 from cnoeabs.peaks (3.84, 1.15, 22.16 ppm; 5.60 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 104 + QG2 THR 92 OK 100 100 100 100 3.5-4.2 9194=100, 2.1/9197=99...(17) HB2 SER 100 - QG2 THR 92 far 0 97 0 - 7.4-8.5 HA LEU 66 - QG2 THR 92 far 0 87 0 - 7.8-8.4 HA LEU 72 - QG2 THR 92 far 0 99 0 - 8.8-9.0 HA MET 68 - QG2 THR 92 far 0 100 0 - 8.8-9.2 HA THR 110 - QG2 THR 92 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 10099 from cnoeabs.peaks (1.27, 1.15, 22.16 ppm; 2.54 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 97 + QG2 THR 92 OK 96 98 100 98 2.3-2.9 10105=30, 1.8/10128=30...(39) QB ALA 104 + QG2 THR 92 OK 88 92 100 96 2.2-2.5 9197=70, 2.1/9194=26...(17) QG2 THR 99 - QG2 THR 92 far 0 99 0 - 5.3-5.9 HG12 ILE 58 - QG2 THR 18 far 0 29 0 - 5.5-13.0 HG13 ILE 58 - QG2 THR 18 far 0 24 0 - 5.6-12.1 QG2 THR 102 - QG2 THR 92 far 0 100 0 - 7.1-8.8 HG3 LYS 61 - QG2 THR 92 far 0 99 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 10100 from cnoeabs.peaks (1.42, 1.15, 22.16 ppm; 3.67 A): 0 out of 4 assignments used, quality = 0.00: HG2 LYS 24 - QG2 THR 18 far 2 38 5 - 4.1-15.5 HG12 ILE 91 - QG2 THR 92 far 0 99 0 - 4.5-4.8 HG3 LYS 93 - QG2 THR 92 far 0 100 0 - 7.6-7.8 HG LEU 116 - QG2 THR 92 far 0 89 0 - 9.5-10.3 Violated in 20 structures by 0.82 A. Peak 10101 from cnoeabs.peaks (1.27, 4.24, 67.71 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 104 + HB THR 92 OK 98 98 100 100 3.8-4.3 9197/2.1=93...(17) HB3 LEU 97 + HB THR 92 OK 92 92 100 100 1.3-1.5 1.8/9021=71...(39) QG2 THR 99 - HB THR 92 far 0 95 0 - 5.3-6.2 QG2 THR 102 - HB THR 92 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10102 from cnoeabs.peaks (1.28, 3.65, 66.86 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.85: HB3 LEU 97 + HA THR 92 OK 85 85 100 100 3.0-3.4 3.2/9116=79...(38) QB ALA 104 - HA THR 92 far 5 100 5 - 5.1-5.7 QG2 THR 99 - HA THR 92 far 0 89 0 - 7.1-8.0 HG LEU 87 - HA THR 92 far 0 71 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 10105 from cnoeabs.peaks (7.53, 4.22, 58.90 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.95: H LEU 95 + HA LYS 93 OK 95 96 100 99 3.9-4.1 7123/11692=71...(11) H ILE 91 - HA LYS 93 far 0 100 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 10106 from cnoeabs.peaks (5.03, 1.84, 32.09 ppm; 5.75 A increased from 5.41 A): 1 out of 1 assignment used, quality = 0.97: HG1 THR 92 + HB2 LYS 93 OK 97 98 100 99 4.8-5.5 9010/7088=90...(5) Violated in 0 structures by 0.00 A. Peak 10107 from cnoeabs.peaks (7.81, 1.65, 28.90 ppm; 5.90 A increased from 4.97 A): 3 out of 4 assignments used, quality = 1.00: H GLY 94 + HD3 LYS 93 OK 100 100 100 100 4.9-6.0 7100/3.4=97, 3044/3.4=96...(23) HE22 GLN 133 + HG13 ILE 136 OK 67 67 100 100 4.1-5.9 10456/2.3=92, ~9665=88...(9) H SER 44 + HD2 LYS 48 OK 35 75 70 67 6.2-7.7 2.9/10461=53, ~10461=16...(5) H THR 110 - HG13 ILE 136 lone 8 86 55 18 5.8-6.9 7310/4235=10, 7309/3082=7 Violated in 0 structures by 0.00 A. Peak 10108 from cnoeabs.peaks (7.81, 1.68, 28.90 ppm; 5.68 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HD2 LYS 93 OK 100 100 100 100 4.0-5.8 7100/3069=97...(23) H SER 44 - HD2 LYS 48 far 9 87 10 - 6.2-7.7 H SER 44 - HD3 LYS 48 far 0 99 0 - 6.3-7.6 Violated in 1 structures by 0.01 A. Peak 10109 from cnoeabs.peaks (1.90, 3.96, 46.49 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: QE MET 68 + HA3 GLY 94 OK 99 100 100 99 1.9-2.3 9910/9258=56...(11) HB3 LYS 93 + HA3 GLY 94 OK 97 97 100 100 5.6-5.8 3044/3.0=89, ~7100=75...(21) HB3 LEU 69 - HA3 GLY 94 far 0 100 0 - 8.7-9.0 HB3 ARG 89 - HA3 GLY 94 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 10110 from cnoeabs.peaks (1.90, 3.64, 46.49 ppm; 5.75 A): 2 out of 2 assignments used, quality = 1.00: QE MET 68 + HA2 GLY 94 OK 99 100 100 99 2.8-3.3 9060/3.5=59, 8421/1.8=58...(10) HB3 LYS 93 + HA2 GLY 94 OK 97 97 100 100 5.4-5.5 3044/7108=93, ~7100=82...(19) Violated in 0 structures by 0.00 A. Peak 10111 from cnoeabs.peaks (8.10, 3.96, 46.49 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.80: H ASN 96 + HA3 GLY 94 OK 80 81 100 100 4.9-5.1 7121/3.5=76, 9087=72...(6) Violated in 0 structures by 0.00 A. Peak 10112 from cnoeabs.peaks (8.10, 3.64, 46.49 ppm; 6.19 A): 1 out of 1 assignment used, quality = 0.90: H ASN 96 + HA2 GLY 94 OK 90 90 100 100 4.6-4.9 10111/1.8=95...(11) Violated in 0 structures by 0.00 A. Peak 10114 from cnoeabs.peaks (4.19, 0.82, 26.88 ppm; 4.55 A): 2 out of 10 assignments used, quality = 0.99: HA PHE 43 + HG LEU 42 OK 99 99 100 100 2.9-3.4 8157/2.1=66, 2.8/6328=65...(17) HA LEU 64 + QD1 LEU 95 OK 48 76 100 64 3.2-3.6 9838/2.1=35...(7) HA LYS 93 - QD1 LEU 95 far 0 73 0 - 5.6-5.9 HA TRP 88 - QD1 LEU 95 far 0 73 0 - 6.2-6.8 HA PHE 45 - HG LEU 42 far 0 72 0 - 7.0-7.5 HA PHE 38 - HG LEU 42 far 0 69 0 - 7.3-7.8 HA PHE 67 - HG LEU 42 far 0 100 0 - 7.4-8.1 HA PHE 67 - QD1 LEU 95 far 0 100 0 - 7.4-7.7 HA ILE 101 - QD1 LEU 95 far 0 85 0 - 8.9-9.6 HG1 THR 74 - QD1 LEU 95 far 0 73 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10115 from cnoeabs.peaks (2.52, 0.78, 22.75 ppm; 3.92 A): 2 out of 2 assignments used, quality = 0.92: HG3 MET 68 + QD2 LEU 95 OK 89 89 100 100 2.9-3.1 8427=82, 1.8/9076=78...(21) HG3 MET 68 + QD2 LEU 72 OK 31 35 95 92 4.2-4.5 3.3/8424=37, ~9910=32...(12) Violated in 0 structures by 0.00 A. Peak 10116 from cnoeabs.peaks (1.00, 0.82, 26.88 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 116 + HG LEU 42 OK 99 99 100 100 3.5-3.9 9391/2.1=71, 9392/2.1=70...(18) QD2 LEU 69 + QD1 LEU 95 OK 96 99 100 97 3.1-3.3 3.2/9073=40, 2.1/9074=37...(25) QD1 LEU 116 - QD1 LEU 95 far 0 93 0 - 5.0-5.7 HB2 LEU 39 - HG LEU 42 far 0 74 0 - 5.8-7.4 QD1 LEU 116 - HG LEU 42 far 0 92 0 - 6.0-6.4 QD2 LEU 116 - QD1 LEU 95 far 0 100 0 - 6.7-7.3 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 8.3-8.8 QG2 THR 110 - QD1 LEU 95 far 0 60 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 10117 from cnoeabs.peaks (1.28, 0.82, 26.88 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.71: HB3 LEU 97 + QD1 LEU 95 OK 71 71 100 100 3.6-4.0 10102/9067=51...(32) QB ALA 104 - QD1 LEU 95 far 0 100 0 - 5.0-5.8 QG2 THR 99 - QD1 LEU 95 far 0 76 0 - 7.4-8.4 QG2 THR 102 - QD1 LEU 95 far 0 93 0 - 9.2-11.1 HG12 ILE 58 - QD1 LEU 95 far 0 100 0 - 9.3-10.2 HG LEU 87 - QD1 LEU 95 far 0 85 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 10118 from cnoeabs.peaks (7.65, 0.82, 26.88 ppm; 4.88 A): 3 out of 5 assignments used, quality = 1.00: H LEU 97 + QD1 LEU 95 OK 100 100 100 100 3.4-3.7 7149/7129=78...(17) H LYS 93 + QD1 LEU 95 OK 64 65 100 98 4.9-5.1 3.6/9067=80, 4.4/9074=42...(11) H LEU 66 + QD1 LEU 95 OK 62 97 90 71 5.2-5.5 11441/2.1=41...(5) H LEU 66 - HG LEU 42 far 0 96 0 - 8.2-9.2 H GLY 50 - HG LEU 42 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10119 from cnoeabs.peaks (8.08, 0.82, 26.88 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + QD1 LEU 95 OK 100 100 100 100 3.8-4.1 7129=100, 7127/2.1=99...(20) Violated in 0 structures by 0.00 A. Peak 10120 from cnoeabs.peaks (0.78, 3.11, 37.09 ppm; 6.18 A increased from 5.81 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 95 + HB3 ASN 96 OK 99 99 100 100 6.0-6.2 3124/10101=93...(11) QD2 LEU 72 - HB3 ASN 96 far 0 78 0 - 8.0-8.6 QD1 LEU 72 - HB3 ASN 96 far 0 68 0 - 10.0-10.6 Violated in 1 structures by 0.00 A. Peak 10121 from cnoeabs.peaks (0.77, 2.74, 37.09 ppm; 6.11 A increased from 5.43 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 95 + HB2 ASN 96 OK 100 100 100 100 5.9-6.1 7128/7131=90...(11) QD2 LEU 72 - HB2 ASN 96 far 0 96 0 - 7.7-8.3 QD1 LEU 108 - HB2 ASN 96 far 0 65 0 - 9.1-10.0 QD1 LEU 72 - HB2 ASN 96 far 0 90 0 - 9.8-10.3 Violated in 1 structures by 0.00 A. Peak 10122 from cnoeabs.peaks (4.24, 3.11, 37.09 ppm; 4.61 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.60: HA LEU 95 + HB3 ASN 96 OK 60 60 100 100 4.4-4.6 10123/1.8=83...(11) HA LYS 93 - HB3 ASN 96 far 0 71 0 - 6.2-6.5 HB THR 92 - HB3 ASN 96 far 0 100 0 - 6.8-7.8 HB THR 99 - HB3 ASN 96 far 0 76 0 - 8.8-10.7 Violated in 1 structures by 0.00 A. Peak 10123 from cnoeabs.peaks (4.25, 2.74, 37.09 ppm; 4.42 A increased from 4.16 A): 1 out of 4 assignments used, quality = 0.65: HA LEU 95 + HB2 ASN 96 OK 65 65 100 99 4.2-4.5 10122/1.8=73...(11) HA LYS 93 - HB2 ASN 96 far 0 65 0 - 6.0-6.4 HB THR 92 - HB2 ASN 96 far 0 100 0 - 7.0-7.8 HB THR 99 - HB2 ASN 96 far 0 81 0 - 9.0-11.0 Violated in 1 structures by 0.00 A. Peak 10128 from cnoeabs.peaks (1.15, 1.60, 41.43 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HB2 LEU 97 OK 100 100 100 100 3.1-3.4 10105/1.8=75...(38) QD1 LEU 69 - HB2 LEU 97 far 0 93 0 - 6.1-6.6 QD1 LEU 69 - HB2 LEU 79 far 0 64 0 - 7.3-8.0 HG LEU 64 - HB2 LEU 97 far 0 93 0 - 8.1-9.2 HG2 LYS 76 - HB2 LEU 79 far 0 67 0 - 8.9-9.6 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10129 from cnoeabs.peaks (1.17, 1.26, 41.43 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 92 + HB3 LEU 97 OK 97 97 100 100 2.3-2.9 10104/1.8=82...(43) QD1 LEU 69 - HB3 LEU 97 far 0 100 0 - 5.6-6.2 HB3 LEU 108 - HB3 LEU 97 far 0 81 0 - 7.7-8.6 HG LEU 64 - HB3 LEU 97 far 0 65 0 - 8.6-9.6 HB2 LEU 72 - HB3 LEU 97 far 0 100 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 10130 from cnoeabs.peaks (2.00, 0.85, 22.50 ppm; 4.17 A increased from 3.34 A): 3 out of 9 assignments used, quality = 1.00: QE MET 59 + QD2 LEU 97 OK 98 99 100 99 2.9-4.2 9129/2.1=59...(20) HB2 GLN 111 + QD1 LEU 64 OK 82 82 100 100 4.1-4.8 ~11014=59, 9880/2.1=49...(16) QE MET 59 + QD1 LEU 64 OK 76 79 100 96 2.3-4.3 10409/2.1=68...(18) HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.6-7.7 HB VAL 63 - QD1 LEU 64 far 0 80 0 - 6.9-7.0 QE MET 11 - QD2 LEU 97 far 0 99 0 - 7.5-10.9 HB2 GLN 111 - QD2 LEU 97 far 0 100 0 - 7.5-8.3 QE MET 113 - QD1 LEU 64 far 0 81 0 - 8.9-9.6 QE MET 11 - QD1 LEU 64 far 0 80 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 10131 from cnoeabs.peaks (1.90, 0.85, 22.50 ppm; 3.28 A): 1 out of 17 assignments used, quality = 0.26: HB2 MET 59 + QD2 LEU 97 OK 26 85 35 87 3.0-4.9 10109/2.1=30...(16) HB3 LEU 69 - QD1 LEU 64 poor 16 81 20 - 3.8-4.2 HB2 MET 59 - QD1 LEU 64 far 3 63 5 - 3.8-6.2 HB3 GLN 111 - QD1 LEU 64 far 0 82 0 - 4.4-5.2 HB2 GLN 62 - QD2 LEU 97 far 0 68 0 - 4.7-5.9 HB ILE 101 - QD2 LEU 97 far 0 100 0 - 5.8-6.6 QE MET 68 - QD1 LEU 64 far 0 79 0 - 5.8-6.2 QE MET 68 - QD2 LEU 97 far 0 99 0 - 6.3-6.7 HB3 LYS 93 - QD2 LEU 97 far 0 98 0 - 7.2-7.5 HB3 GLN 111 - QD2 LEU 97 far 0 100 0 - 7.9-8.8 HB ILE 101 - QD1 LEU 64 far 0 82 0 - 7.9-8.7 HB3 LEU 69 - QD2 LEU 97 far 0 100 0 - 7.9-8.3 HG2 PRO 12 - QD2 LEU 97 far 0 68 0 - 8.0-14.8 HB2 GLN 62 - QD1 LEU 64 far 0 49 0 - 8.2-8.8 HG3 PRO 12 - QD2 LEU 97 far 0 76 0 - 8.3-15.9 HB3 ARG 89 - QD2 LEU 97 far 0 100 0 - 8.8-9.7 HB3 LYS 93 - QD1 LEU 64 far 0 78 0 - 9.1-9.3 Violated in 17 structures by 0.91 A. Peak 10132 from cnoeabs.peaks (1.88, 0.88, 26.03 ppm; 5.04 A increased from 4.03 A): 1 out of 7 assignments used, quality = 0.88: HB ILE 101 + QD1 LEU 97 OK 88 89 100 100 4.0-5.2 9025/9130=56, ~10179=49...(21) HG LEU 69 - QD1 LEU 97 far 7 73 10 - 5.5-6.2 HB3 GLN 111 - QD1 LEU 97 far 0 93 0 - 6.4-7.5 HB3 LEU 69 - QD1 LEU 97 far 0 81 0 - 6.7-7.4 QE MET 68 - QD1 LEU 97 far 0 76 0 - 6.7-7.2 HB3 LYS 93 - QD1 LEU 97 far 0 99 0 - 6.8-7.5 HB3 ARG 89 - QD1 LEU 97 far 0 90 0 - 7.2-8.2 Violated in 3 structures by 0.01 A. Peak 10133 from cnoeabs.peaks (8.08, 0.88, 26.03 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + QD1 LEU 97 OK 100 100 100 100 4.6-5.0 7149/7160=94...(16) Violated in 0 structures by 0.00 A. Peak 10134 from cnoeabs.peaks (8.24, 0.88, 26.03 ppm; 6.72 A increased from 6.33 A): 1 out of 2 assignments used, quality = 0.68: H ALA 105 + QD1 LEU 97 OK 68 87 100 78 5.6-6.7 2.9/10110=33...(6) H THR 102 - QD1 LEU 97 far 5 99 5 - 7.3-8.5 Violated in 1 structures by 0.00 A. Peak 10136 from cnoeabs.peaks (8.68, 0.88, 26.03 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: H THR 92 + QD1 LEU 97 OK 100 100 100 100 4.1-4.8 2.9/9116=95...(22) Violated in 0 structures by 0.00 A. Peak 10137 from cnoeabs.peaks (7.54, 0.85, 22.50 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: H LEU 95 + QD2 LEU 97 OK 100 100 100 100 4.1-4.5 9098/7159=68...(14) H LEU 95 - QD1 LEU 64 far 0 82 0 - 5.4-5.8 H ILE 91 - QD1 LEU 64 far 0 78 0 - 7.7-7.9 H ILE 91 - QD2 LEU 97 far 0 98 0 - 8.0-8.4 H TRP 88 - QD1 LEU 64 far 0 82 0 - 9.6-10.4 Violated in 2 structures by 0.00 A. Peak 10138 from cnoeabs.peaks (8.08, 0.85, 22.50 ppm; 5.39 A): 1 out of 3 assignments used, quality = 1.00: H ASN 96 + QD2 LEU 97 OK 100 100 100 100 3.0-3.4 7149/7159=97...(17) H ASN 96 - QD1 LEU 64 far 4 82 5 - 6.0-6.4 H ASP 16 - QD2 LEU 97 far 0 87 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 10139 from cnoeabs.peaks (7.81, 1.68, 26.52 ppm; 5.47 A): 3 out of 5 assignments used, quality = 1.00: H GLY 94 + HG LEU 97 OK 98 100 100 98 5.4-5.9 7110/10140=72, ~9034=47...(12) H TYR 27 + HG LEU 26 OK 88 88 100 100 4.8-5.1 3.9/6083=85, 6091/3.0=51...(14) H LEU 26 + HG LEU 26 OK 81 81 100 100 2.7-3.1 5.3=100 H ARG 55 - HG LEU 26 far 0 55 0 - 9.4-10.5 H TRP 17 - HG LEU 26 far 0 60 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 10140 from cnoeabs.peaks (7.54, 1.68, 26.52 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: H LEU 95 + HG LEU 97 OK 100 100 100 100 3.7-4.0 10137/2.1=91...(20) H ILE 91 - HG LEU 97 far 0 95 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 10142 from cnoeabs.peaks (1.49, 2.06, 27.30 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 100 100 100 100 2.6-3.4 9141/2.3=55, ~9175=53...(34) HG13 ILE 101 + HG2 PRO 98 OK 87 87 100 100 1.6-2.2 9141/2.3=55, ~9175=53...(35) Violated in 0 structures by 0.00 A. Peak 10143 from cnoeabs.peaks (1.61, 2.06, 27.30 ppm; 5.00 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 97 + HG3 PRO 98 OK 99 99 100 100 4.6-5.3 9134/2.3=86, ~9108=68...(32) HB2 LEU 97 + HG2 PRO 98 OK 84 84 100 100 3.9-4.5 9134/2.3=86, ~9108=68...(33) HD3 LYS 61 - HG3 PRO 98 far 0 85 0 - 5.8-8.9 HD2 LYS 61 - HG3 PRO 98 far 0 85 0 - 6.3-9.0 HD3 LYS 61 - HG2 PRO 98 far 0 68 0 - 6.6-10.4 HD2 LYS 61 - HG2 PRO 98 far 0 68 0 - 7.6-10.2 HG LEU 108 - HG2 PRO 98 far 0 86 0 - 8.6-9.7 HG LEU 108 - HG3 PRO 98 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10144 from cnoeabs.peaks (8.20, 2.35, 32.00 ppm; 6.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 10145 from cnoeabs.peaks (7.72, 2.35, 32.00 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.99: H SER 100 + HB2 PRO 98 OK 99 100 100 99 2.4-2.8 9167=75, 4.0/8305=57...(9) H GLN 62 - HB2 PRO 98 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10146 from cnoeabs.peaks (7.42, 2.35, 32.00 ppm; 6.11 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + HB2 PRO 98 OK 99 99 100 100 3.5-4.1 7191/9141=85...(9) Violated in 0 structures by 0.00 A. Peak 10147 from cnoeabs.peaks (8.29, 2.06, 27.30 ppm; 5.27 A increased from 4.96 A): 2 out of 2 assignments used, quality = 0.85: H THR 99 + HG3 PRO 98 OK 68 73 100 93 4.6-5.8 7163/2.3=59, 3257/3.8=44...(8) H THR 99 + HG2 PRO 98 OK 54 57 100 94 3.3-5.0 7163/2.3=59, 3257/3.8=44...(8) Violated in 0 structures by 0.00 A. Peak 10148 from cnoeabs.peaks (8.25, 4.24, 67.71 ppm; 5.26 A): 0 out of 2 assignments used, quality = 0.00: H ALA 105 - HB THR 92 far 0 99 0 - 6.7-7.5 H THR 102 - HB THR 92 far 0 100 0 - 9.6-10.1 Violated in 20 structures by 1.75 A. Peak 10149 from cnoeabs.peaks (7.72, 4.27, 68.69 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: H SER 100 + HB THR 99 OK 100 100 100 100 4.3-4.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 10150 from cnoeabs.peaks (7.72, 1.26, 21.65 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: H SER 100 + QG2 THR 99 OK 100 100 100 100 2.5-3.6 4.0=100 H PHE 106 - QG2 THR 99 far 0 65 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10152 from cnoeabs.peaks (7.43, 4.10, 62.91 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + HA THR 99 OK 99 100 100 99 3.3-3.8 10175=83, 7181/3.6=66...(8) Violated in 0 structures by 0.00 A. Peak 10153 from cnoeabs.peaks (7.42, 1.26, 21.65 ppm; 6.07 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + QG2 THR 99 OK 99 99 100 100 4.4-5.0 10175/3.2=93...(6) Violated in 0 structures by 0.00 A. Peak 10154 from cnoeabs.peaks (7.61, 1.26, 21.65 ppm; 6.28 A increased from 5.91 A): 1 out of 2 assignments used, quality = 0.97: H LYS 93 + QG2 THR 99 OK 97 98 100 99 5.3-6.2 3078/9154=75...(8) HD22 ASN 96 - QG2 THR 99 far 0 97 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 10156 from cnoeabs.peaks (8.27, 3.83, 62.85 ppm; 6.57 A): 1 out of 2 assignments used, quality = 0.44: H THR 102 + HB2 SER 100 OK 44 60 100 73 5.9-6.8 4.6/7185=49, 4.3/9168=31...(5) H ALA 105 - HB2 SER 100 far 0 87 0 - 8.8-9.7 Violated in 3 structures by 0.02 A. Peak 10157 from cnoeabs.peaks (3.23, 1.26, 21.65 ppm; 6.44 A): 2 out of 2 assignments used, quality = 0.94: HD3 ARG 89 + QG2 THR 99 OK 78 100 100 78 3.7-5.8 3.5/9152=49, 5.5/8949=38...(6) HD2 ARG 89 + QG2 THR 99 OK 71 90 100 79 2.9-5.5 3.5/9152=49, 5.5/8949=38...(6) Violated in 0 structures by 0.00 A. Peak 10158 from cnoeabs.peaks (2.92, 1.26, 21.65 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.94: HE3 LYS 93 + QG2 THR 99 OK 85 85 100 100 4.5-6.6 3.0/9154=100...(6) HE2 LYS 93 + QG2 THR 99 OK 60 60 100 100 4.9-6.6 3.0/9154=100...(6) HE3 LYS 61 - QG2 THR 99 far 0 93 0 - 9.2-13.9 HE2 LYS 61 - QG2 THR 99 far 0 93 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 10159 from cnoeabs.peaks (3.99, 1.26, 21.65 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.63: HB3 SER 100 + QG2 THR 99 OK 63 71 100 89 2.9-4.0 1.8/10160=60...(5) HB THR 107 - QG2 THR 99 far 0 57 0 - 10.0-10.5 Violated in 1 structures by 0.02 A. Peak 10160 from cnoeabs.peaks (3.82, 1.26, 21.65 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.91: HB2 SER 100 + QG2 THR 99 OK 91 92 100 99 3.6-4.2 1.8/10118=91...(5) HA ALA 104 - QG2 THR 99 far 0 73 0 - 7.7-8.3 Violated in 2 structures by 0.00 A. Peak 10161 from cnoeabs.peaks (3.84, 4.10, 62.91 ppm; 4.16 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 100 - HA THR 99 far 0 100 0 - 5.0-5.9 HA ALA 104 - HA THR 99 far 0 100 0 - 5.6-6.4 HA3 GLY 50 - HA PRO 52 far 0 85 0 - 6.1-6.6 HD2 PRO 118 - HA PRO 52 far 0 94 0 - 9.2-10.3 Violated in 20 structures by 0.79 A. Peak 10162 from cnoeabs.peaks (1.16, 4.27, 68.69 ppm; 5.17 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 92 + HB THR 99 OK 98 100 100 98 4.8-5.2 10120/3292=90...(11) QD1 LEU 69 - HB THR 99 far 0 97 0 - 8.5-9.3 Violated in 2 structures by 0.00 A. Peak 10163 from cnoeabs.peaks (1.15, 4.10, 62.91 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.87: QG2 THR 92 + HA THR 99 OK 87 100 100 87 3.3-4.0 10121/3292=51...(12) QD1 LEU 69 - HA THR 99 far 0 93 0 - 7.7-8.6 QD1 LEU 26 - HA PRO 52 far 0 59 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10164 from cnoeabs.peaks (1.47, 1.26, 21.65 ppm; 3.12 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 101 - QG2 THR 99 far 0 73 0 - 5.8-6.7 Violated in 20 structures by 3.20 A. Peak 10166 from cnoeabs.peaks (7.43, 4.01, 62.85 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H ILE 101 + HB3 SER 100 OK 100 100 100 100 3.8-4.5 4.5=100 HD22 ASN 84 - HB3 SER 138 far 4 80 5 - 4.3-7.7 HD22 ASN 84 - HB2 SER 138 far 4 80 5 - 5.0-8.4 H ILE 101 - HB2 SER 103 far 0 76 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 10169 from cnoeabs.peaks (2.96, 4.03, 62.73 ppm; 4.69 A): 1 out of 8 assignments used, quality = 0.66: HB2 PHE 106 + HB2 SER 103 OK 66 66 100 100 2.1-3.9 10219=83, 10146/1.8=79...(14) HB2 HIS 14 - HA VAL 63 far 0 60 0 - 7.1-12.2 HE3 LYS 61 - HB3 SER 100 far 0 60 0 - 8.3-14.1 HE2 LYS 61 - HA VAL 63 far 0 85 0 - 8.3-12.3 HE3 LYS 61 - HA VAL 63 far 0 85 0 - 8.5-11.8 HE2 LYS 61 - HB3 SER 100 far 0 60 0 - 8.5-15.0 HE3 LYS 93 - HB3 SER 100 far 0 68 0 - 9.0-11.9 HE2 LYS 93 - HB3 SER 100 far 0 78 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 10170 from cnoeabs.peaks (3.13, 4.03, 62.73 ppm; 4.77 A): 1 out of 8 assignments used, quality = 0.65: HB3 PHE 106 + HB2 SER 103 OK 65 65 100 100 2.0-4.3 10145/1.8=92...(15) HB2 TRP 17 - HA VAL 63 far 0 65 0 - 6.4-13.3 HA ALA 105 - HB2 SER 103 far 0 51 0 - 6.7-7.0 HB3 ASN 96 - HA VAL 63 far 0 90 0 - 8.3-10.1 HD2 ARG 145 - HB2 SER 103 far 0 60 0 - 8.6-24.1 HD3 ARG 145 - HB2 SER 103 far 0 61 0 - 8.8-23.4 HD2 ARG 145 - HB3 SER 100 far 0 72 0 - 9.0-31.0 HD2 ARG 109 - HB2 SER 103 far 0 57 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10171 from cnoeabs.peaks (7.65, 0.89, 13.44 ppm; 6.08 A): 2 out of 3 assignments used, quality = 1.00: H LEU 97 + QD1 ILE 101 OK 100 100 100 100 4.5-4.8 4.0/10178=94...(12) H LYS 93 + QD1 ILE 101 OK 46 71 95 68 6.1-6.8 4.4/9027=35, 4.7/9019=30...(6) H LEU 66 - QD1 ILE 101 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10172 from cnoeabs.peaks (8.25, 0.89, 13.44 ppm; 5.36 A increased from 4.77 A): 2 out of 2 assignments used, quality = 1.00: H THR 102 + QD1 ILE 101 OK 100 100 100 100 5.0-5.3 3343/3.1=89, 4.3/3362=88...(13) H ALA 105 + QD1 ILE 101 OK 92 99 100 93 5.1-5.9 3.7/10129=55...(6) Violated in 0 structures by 0.00 A. Peak 10173 from cnoeabs.peaks (8.25, 1.23, 26.96 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.99: H THR 102 + HG12 ILE 101 OK 99 99 100 100 4.2-4.9 3.6/3324=86...(7) H GLY 125 - HD3 LYS 123 far 0 50 0 - 6.9-8.8 H ALA 105 - HG12 ILE 101 far 0 100 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 10174 from cnoeabs.peaks (8.46, 1.23, 26.96 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.69: H LYS 123 + HD3 LYS 123 OK 69 69 100 100 2.7-4.4 7535=90, 4151/1.8=88...(23) H GLY 15 - HG12 ILE 101 far 0 100 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 10176 from cnoeabs.peaks (1.28, 1.90, 37.21 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 104 + HB ILE 101 OK 100 100 100 100 1.7-1.8 9199=100, 10181/2.1=50...(25) QG2 THR 102 - HB ILE 101 far 0 97 0 - 4.6-6.6 HB3 LEU 97 - HB ILE 101 far 0 81 0 - 5.0-5.9 QG2 THR 99 - HB ILE 101 far 0 85 0 - 6.1-6.7 HG3 LYS 61 - HB ILE 101 far 0 85 0 - 8.6-11.0 HG2 LYS 61 - HB ILE 101 far 0 95 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 10177 from cnoeabs.peaks (1.32, 0.89, 13.44 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.81: QB ALA 60 + QD1 ILE 101 OK 81 83 100 97 1.9-2.4 8319=73, 9145/9175=27...(24) HG13 ILE 58 - QD1 ILE 101 far 0 63 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 10178 from cnoeabs.peaks (1.62, 0.89, 13.44 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.91: HB2 LEU 97 + QD1 ILE 101 OK 91 92 100 99 1.8-1.9 3201=43, 3.0/9172=40...(22) HG LEU 108 - QD1 ILE 101 far 0 95 0 - 4.7-5.6 HB3 LEU 64 - QD1 ILE 101 far 0 100 0 - 6.2-7.6 HD3 LYS 61 - QD1 ILE 101 far 0 65 0 - 6.4-9.2 HB2 PRO 57 - QD1 ILE 101 far 0 60 0 - 6.8-8.2 HD3 LYS 93 - QD1 ILE 101 far 0 57 0 - 7.4-8.3 HD2 LYS 61 - QD1 ILE 101 far 0 65 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 10179 from cnoeabs.peaks (1.70, 0.89, 13.44 ppm; 4.40 A increased from 3.71 A): 1 out of 6 assignments used, quality = 0.83: HG LEU 97 + QD1 ILE 101 OK 83 85 100 98 3.9-4.4 3.0/10178=80...(10) HB3 LEU 95 - QD1 ILE 101 far 0 100 0 - 5.8-6.1 HG3 ARG 89 - QD1 ILE 101 far 0 78 0 - 6.6-9.0 HB ILE 58 - QD1 ILE 101 far 0 100 0 - 7.9-8.8 HD2 LYS 93 - QD1 ILE 101 far 0 71 0 - 8.2-9.1 HB3 ARG 109 - QD1 ILE 101 far 0 85 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 10180 from cnoeabs.peaks (2.04, 1.49, 26.96 ppm; 3.74 A): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG13 ILE 101 OK 97 97 100 100 1.6-2.2 9180/2.1=48...(35) HG3 PRO 98 + HG13 ILE 101 OK 78 78 100 100 2.6-3.4 2.3/9141=43, ~9175=43...(34) Violated in 0 structures by 0.00 A. Peak 10181 from cnoeabs.peaks (1.30, 0.88, 17.37 ppm; 3.10 A increased from 2.76 A): 1 out of 8 assignments used, quality = 0.91: QB ALA 104 + QG2 ILE 101 OK 91 92 100 99 2.6-3.0 2.1/9169=59, 9199/2.1=52...(26) HG12 ILE 58 - QG2 ILE 56 far 4 44 10 - 3.6-4.5 QG2 THR 102 - QG2 ILE 101 far 3 63 5 - 2.1-4.4 HG13 ILE 58 - QG2 ILE 56 far 0 47 0 - 4.6-5.7 HG12 ILE 58 - QG2 ILE 101 far 0 97 0 - 8.9-9.9 QB ALA 104 - QG2 ILE 56 far 0 40 0 - 9.3-10.1 HG13 ILE 58 - QG2 ILE 101 far 0 99 0 - 9.3-10.1 HG3 LYS 24 - QG2 ILE 56 far 0 46 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 10182 from cnoeabs.peaks (2.32, 1.49, 26.96 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.73: HB2 PRO 98 + HG13 ILE 101 OK 73 73 100 100 3.2-4.4 3.0/9171=67...(34) Violated in 0 structures by 0.00 A. Peak 10183 from cnoeabs.peaks (3.44, 1.49, 26.96 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.95: HD2 PRO 98 + HG13 ILE 101 OK 95 95 100 100 2.7-3.2 9175/2.1=99, 1.8/9171=83...(26) Violated in 0 structures by 0.00 A. Peak 10184 from cnoeabs.peaks (4.53, 1.90, 37.21 ppm; 6.74 A increased from 5.39 A): 3 out of 3 assignments used, quality = 0.95: HA LEU 97 + HB ILE 101 OK 81 81 100 100 6.3-6.8 ~10178=79, ~10130=77...(17) HA MET 59 + HB ILE 101 OK 59 60 100 99 5.8-6.9 10140/2.1=65...(19) HA PRO 98 + HB ILE 101 OK 41 90 45 100 6.2-7.6 3.8/10534=95...(10) Violated in 0 structures by 0.00 A. Peak 10185 from cnoeabs.peaks (8.00, 4.21, 63.05 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.99: H ALA 104 + HA THR 102 OK 99 100 100 100 3.8-4.9 9193/9189=86...(7) H ARG 145 - HA THR 102 far 0 100 0 - 7.3-21.1 Violated in 0 structures by 0.00 A. Peak 10186 from cnoeabs.peaks (4.46, 4.21, 63.05 ppm; 4.66 A increased from 3.92 A): 1 out of 1 assignment used, quality = 0.97: HA SER 103 + HA THR 102 OK 97 100 100 97 4.4-4.6 10187/3371=66, 10151=54...(8) Violated in 0 structures by 0.00 A. Peak 10187 from cnoeabs.peaks (4.47, 1.27, 22.25 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.96: HA SER 103 + QG2 THR 102 OK 96 100 100 96 3.7-4.6 10186/3371=67, 10509=66...(6) HA ASP 13 - QG2 THR 102 far 0 76 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 10189 from cnoeabs.peaks (7.14, 3.96, 62.40 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 106 + HB3 SER 103 OK 100 100 100 100 2.6-5.2 2.5/10145=97...(16) Violated in 0 structures by 0.00 A. Peak 10190 from cnoeabs.peaks (8.47, 1.28, 18.55 ppm; 4.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 10191 from cnoeabs.peaks (8.14, 1.28, 18.55 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: H THR 107 + QB ALA 104 OK 97 97 100 100 4.2-4.5 7247/2.1=85...(13) H LEU 87 - QB ALA 104 far 0 78 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 10192 from cnoeabs.peaks (7.68, 1.28, 18.55 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.92: H PHE 106 + QB ALA 104 OK 92 92 100 100 4.2-4.3 7230/7227=80...(12) H LEU 97 - QB ALA 104 far 0 65 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 10193 from cnoeabs.peaks (7.44, 1.28, 18.55 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + QB ALA 104 OK 99 99 100 100 2.6-2.9 7188/9199=97...(13) Violated in 0 structures by 0.00 A. Peak 10195 from cnoeabs.peaks (7.28, 3.84, 54.97 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.75: H PHE 67 + HA MET 68 OK 75 76 100 100 5.4-5.5 6664/2.9=93, 6681/3.6=78...(15) QE PHE 106 - HA ALA 104 far 0 100 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 10196 from cnoeabs.peaks (8.50, 3.11, 55.10 ppm; 5.97 A): 1 out of 2 assignments used, quality = 0.97: H LEU 108 + HA ALA 105 OK 97 97 100 100 3.6-3.9 3.6/3414=86, 3.6/3413=80...(12) H GLN 111 - HA ALA 105 far 0 60 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 10197 from cnoeabs.peaks (1.99, 3.84, 54.97 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: QE MET 59 + HA ALA 104 OK 100 100 100 100 1.9-3.9 10402=98, 9200/2.1=80...(15) HB2 GLN 111 - HA ALA 104 far 0 99 0 - 7.7-8.4 QE MET 59 - HA MET 68 far 0 86 0 - 8.6-10.7 HB2 LYS 34 - HA MET 68 far 0 48 0 - 8.7-9.6 HB3 GLU 75 - HA MET 68 far 0 74 0 - 9.3-9.6 Violated in 1 structures by 0.01 A. Peak 10198 from cnoeabs.peaks (1.49, 1.28, 18.55 ppm; 4.11 A increased from 3.46 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 101 + QB ALA 104 OK 100 100 100 100 3.7-4.1 3.0/9199=76...(20) HG3 PRO 57 - QB ALA 104 far 0 57 0 - 8.7-9.8 HG3 LYS 86 - QB ALA 104 far 0 83 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 10199 from cnoeabs.peaks (0.88, 3.84, 54.97 ppm; 3.43 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + HA ALA 104 OK 100 100 100 100 2.0-2.5 9169=100, 10133/2.1=75...(25) QD1 ILE 101 + HA ALA 104 OK 100 100 100 100 2.8-3.9 3.1/9169=53...(23) QD1 LEU 97 + HA ALA 104 OK 48 100 55 87 3.6-4.9 9130/9194=39...(13) QD1 LEU 64 - HA MET 68 far 0 59 0 - 6.1-6.7 QD1 LEU 64 - HA ALA 104 far 0 76 0 - 6.6-7.5 QD1 LEU 97 - HA MET 68 far 0 86 0 - 8.3-8.9 QG2 ILE 56 - HA ALA 104 far 0 89 0 - 9.8-10.8 QG2 ILE 56 - HA MET 68 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10200 from cnoeabs.peaks (0.77, 3.84, 54.97 ppm; 3.64 A): 3 out of 10 assignments used, quality = 0.99: QD2 LEU 72 + HA MET 68 OK 83 85 100 98 3.3-3.7 8516/8506=46, 2142=42...(15) QD2 LEU 95 + HA MET 68 OK 79 80 100 99 3.7-3.8 8427/3.7=51, 8466/3.6=51...(24) QD1 LEU 108 + HA ALA 104 OK 73 83 90 99 3.6-4.6 10172/2.1=57, 2150=36...(14) QD1 LEU 72 - HA MET 68 far 0 82 0 - 5.8-6.1 QG2 VAL 73 - HA MET 68 far 0 80 0 - 6.6-6.7 QG2 THR 74 - HA MET 68 far 0 71 0 - 7.4-7.5 QD2 LEU 95 - HA ALA 104 far 0 97 0 - 8.4-9.3 QD1 LEU 108 - HA MET 68 far 0 65 0 - 8.8-9.4 QG2 VAL 73 - HA ALA 104 far 0 97 0 - 9.1-9.7 QD1 LEU 79 - HA ALA 104 far 0 92 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10201 from cnoeabs.peaks (5.01, 1.28, 18.55 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 92 + QB ALA 104 OK 99 99 100 100 4.1-4.7 3.0/9197=95, ~9194=49...(10) Violated in 0 structures by 0.00 A. Peak 10202 from cnoeabs.peaks (3.31, 3.11, 55.10 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + HA ALA 105 OK 99 99 100 100 1.7-2.8 9211/2.1=95, ~8927=66...(16) HD3 ARG 109 - HA ALA 105 far 0 100 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 10203 from cnoeabs.peaks (7.49, 3.84, 54.97 ppm; 6.14 A): 1 out of 3 assignments used, quality = 0.85: H TYR 70 + HA MET 68 OK 85 85 100 100 4.7-4.8 6722/6719=98...(16) HD1 TRP 88 - HA ALA 104 far 0 100 0 - 7.8-8.3 HE22 GLN 25 - HA MET 68 far 0 76 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 10204 from cnoeabs.peaks (7.51, 3.11, 55.10 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.88: HD1 TRP 88 + HA ALA 105 OK 71 71 100 100 3.1-3.6 9210/2.1=99...(8) H TRP 88 + HA ALA 105 OK 60 60 100 99 4.7-5.0 4.0/10202=68, ~9215=61...(9) H ILE 91 - HA ALA 105 far 0 78 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 10205 from cnoeabs.peaks (7.33, 3.11, 55.10 ppm; 6.58 A): 1 out of 1 assignment used, quality = 0.95: H ARG 109 + HA ALA 105 OK 95 95 100 100 3.7-4.2 7280=91, 4.4/3414=86...(15) Violated in 0 structures by 0.00 A. Peak 10206 from cnoeabs.peaks (7.23, 3.11, 55.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.63: HE3 TRP 88 + HA ALA 105 OK 63 63 100 100 4.1-4.4 9914/9260=90...(13) Violated in 0 structures by 0.00 A. Peak 10207 from cnoeabs.peaks (7.35, 1.12, 17.85 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 109 + QB ALA 105 OK 100 100 100 100 4.4-4.9 7296/2.1=76...(8) Violated in 3 structures by 0.00 A. Peak 10208 from cnoeabs.peaks (7.21, 1.12, 17.85 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + QB ALA 105 OK 99 99 100 100 4.9-5.1 4.2/9211=76...(10) Violated in 4 structures by 0.01 A. Peak 10209 from cnoeabs.peaks (7.14, 1.12, 17.85 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 106 + QB ALA 105 OK 100 100 100 100 4.8-5.4 2.5/9228=93...(7) Violated in 2 structures by 0.00 A. Peak 10210 from cnoeabs.peaks (8.00, 1.12, 17.85 ppm; 5.19 A): 1 out of 5 assignments used, quality = 1.00: H ALA 104 + QB ALA 105 OK 100 100 100 100 4.5-4.8 2.9/9222=93...(9) H ARG 145 - QB ALA 105 far 0 99 0 - 7.1-16.3 H ARG 140 - QB ALA 105 far 0 99 0 - 8.0-9.5 H ARG 144 - QB ALA 105 far 0 60 0 - 8.3-14.2 H VAL 73 - QB ALA 105 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10211 from cnoeabs.peaks (8.15, 1.12, 17.85 ppm; 4.70 A increased from 4.42 A): 1 out of 2 assignments used, quality = 1.00: H THR 107 + QB ALA 105 OK 100 100 100 100 4.3-4.5 7244/7237=93, 10222=80...(18) H SER 138 - QB ALA 105 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 10215 from cnoeabs.peaks (9.54, 1.12, 17.85 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QB ALA 105 OK 100 100 100 100 3.9-4.5 8922=91, 2.6/9210=91...(13) Violated in 0 structures by 0.00 A. Peak 10216 from cnoeabs.peaks (1.13, 3.12, 38.76 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 105 + HB3 PHE 106 OK 98 98 100 100 4.0-5.0 4.7=100 QG2 THR 92 - HB3 PHE 106 far 0 65 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 10218 from cnoeabs.peaks (4.02, 3.12, 38.76 ppm; 5.28 A): 2 out of 2 assignments used, quality = 1.00: HB2 SER 103 + HB3 PHE 106 OK 97 97 100 100 2.0-4.3 10170=99, 1.8/10145=98...(15) HB THR 107 + HB3 PHE 106 OK 83 100 85 98 4.8-6.9 3454/3445=80...(6) Violated in 0 structures by 0.00 A. Peak 10219 from cnoeabs.peaks (4.03, 2.95, 38.76 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.90: HB2 SER 103 + HB2 PHE 106 OK 90 90 100 100 2.1-3.9 10169=100, 1.8/10146=86...(14) HB THR 107 - HB2 PHE 106 far 14 97 15 - 5.1-6.5 HA GLN 25 - HB3 TYR 27 far 0 56 0 - 5.8-6.6 HA GLN 25 - HB3 PHE 67 far 0 65 0 - 8.8-9.7 HA GLU 37 - HB3 TYR 27 far 0 64 0 - 8.9-10.6 HA GLU 37 - HB3 PHE 67 far 0 75 0 - 9.7-10.3 HD2 PRO 33 - HB3 TYR 27 far 0 42 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 10220 from cnoeabs.peaks (2.11, 3.72, 57.78 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.87: HG2 GLN 111 + HA LEU 108 OK 87 89 100 98 3.6-4.7 3.0/3474=74, 3.0/3473=40...(9) HB VAL 73 - HA LEU 108 far 0 99 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 10221 from cnoeabs.peaks (2.11, 1.22, 21.95 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.93: HG2 GLN 111 + QG2 THR 107 OK 93 93 100 100 1.9-2.8 1.8/9254=95...(17) Violated in 0 structures by 0.00 A. Peak 10223 from cnoeabs.peaks (0.60, 3.72, 57.78 ppm; 5.88 A increased from 5.23 A): 1 out of 5 assignments used, quality = 0.72: QD1 LEU 66 + HA LEU 108 OK 72 76 100 95 5.3-5.8 8478/10224=91...(6) QD2 LEU 79 - HA LEU 108 far 0 83 0 - 6.7-7.5 QD1 ILE 56 - HA LEU 108 far 0 100 0 - 8.3-10.6 QD1 LEU 132 - HA LEU 108 far 0 96 0 - 8.6-9.4 QG2 ILE 58 - HA LEU 108 far 0 81 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10224 from cnoeabs.peaks (1.01, 3.72, 57.78 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 69 + HA LEU 108 OK 100 100 100 100 2.6-3.0 8477/3502=83...(17) QG2 THR 110 - HA LEU 108 far 0 71 0 - 5.5-6.8 QD1 LEU 116 - HA LEU 108 far 0 87 0 - 5.8-6.6 QD2 LEU 116 - HA LEU 108 far 0 100 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 10225 from cnoeabs.peaks (7.34, 0.73, 23.80 ppm; 4.87 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: H ARG 109 + QD2 LEU 108 OK 100 100 100 100 4.0-4.8 7290/2.1=93...(10) Violated in 0 structures by 0.00 A. Peak 10226 from cnoeabs.peaks (7.21, 0.73, 23.80 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + QD2 LEU 108 OK 99 99 100 100 3.3-4.3 9914/2.1=69, ~9916=42...(22) Violated in 1 structures by 0.01 A. Peak 10227 from cnoeabs.peaks (8.27, 0.76, 26.47 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.70: H ALA 105 + QD1 LEU 108 OK 70 70 100 100 3.6-3.9 2.9/9221=85, 3.7/9196=79...(22) H VAL 71 - QD1 LEU 72 far 0 76 0 - 5.9-6.1 H THR 102 - QD1 LEU 108 far 0 45 0 - 8.3-9.2 H LEU 64 - QD1 LEU 108 far 0 75 0 - 8.5-9.2 H VAL 71 - QD1 LEU 108 far 0 61 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 10228 from cnoeabs.peaks (7.22, 1.61, 26.57 ppm; 5.26 A): 2 out of 2 assignments used, quality = 0.85: HE3 TRP 88 + HG LEU 108 OK 71 71 100 100 4.1-4.6 9914/2.1=98...(15) QD PHE 45 + HG3 ARG 49 OK 50 91 55 99 4.6-6.6 ~9828=54, ~10666=52...(12) Violated in 0 structures by 0.00 A. Peak 10229 from cnoeabs.peaks (5.03, 0.76, 26.47 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.85: HG1 THR 92 + QD1 LEU 108 OK 85 85 100 100 3.4-4.7 2.8/9259=75...(13) HG1 THR 92 - QD1 LEU 72 far 0 98 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 10230 from cnoeabs.peaks (3.65, 0.76, 26.47 ppm; 3.69 A increased from 3.28 A): 1 out of 5 assignments used, quality = 0.87: HA THR 92 + QD1 LEU 108 OK 87 88 100 99 3.4-3.7 2.9/9012=50...(17) HA2 GLY 94 - QD1 LEU 72 far 0 97 0 - 4.5-4.8 HA ILE 83 - QD1 LEU 108 far 0 72 0 - 6.5-7.1 HA THR 92 - QD1 LEU 72 far 0 100 0 - 6.9-7.1 HA2 GLY 94 - QD1 LEU 108 far 0 82 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10231 from cnoeabs.peaks (1.29, 0.75, 26.39 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 104 + QD1 LEU 108 OK 97 97 100 100 2.7-3.2 9196=96, 9222/9221=38...(18) HG LEU 87 - QD1 LEU 72 far 0 84 0 - 5.5-8.2 HG12 ILE 83 - QD1 LEU 108 far 0 93 0 - 6.3-7.1 HG LEU 87 - QD1 LEU 108 far 0 97 0 - 6.8-8.2 QG2 THR 102 - QD1 LEU 108 far 0 76 0 - 7.6-9.4 HG LEU 79 - QD1 LEU 108 far 0 89 0 - 8.2-9.0 QB ALA 104 - QD1 LEU 72 far 0 84 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 10232 from cnoeabs.peaks (1.99, 0.75, 26.39 ppm; 3.98 A): 3 out of 7 assignments used, quality = 1.00: QE MET 59 + QD1 LEU 108 OK 100 100 100 100 2.4-3.5 9200/9196=71...(19) HB3 GLU 75 + QD1 LEU 72 OK 80 80 100 100 3.9-4.1 8637=80, 1.8/8630=75...(22) HB3 GLU 90 + QD1 LEU 72 OK 39 75 100 52 3.3-4.2 3.0/8957=20...(6) HB2 GLN 111 - QD1 LEU 108 far 0 99 0 - 6.0-6.4 HB3 GLU 90 - QD1 LEU 108 far 0 90 0 - 7.2-7.6 QE MET 113 - QD1 LEU 108 far 0 100 0 - 7.8-8.6 QE MET 59 - QD1 LEU 72 far 0 89 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 10233 from cnoeabs.peaks (6.82, 1.38, 29.64 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: HZ2 TRP 88 + HB2 ARG 109 OK 100 100 100 100 2.7-4.5 9267/3.0=81...(23) HZ2 TRP 88 + HB VAL 82 OK 58 58 100 100 3.7-4.2 8828/2.1=90, ~8925=58...(21) HE21 GLN 133 - HB2 ARG 109 far 0 92 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 10234 from cnoeabs.peaks (6.83, 1.72, 29.64 ppm; 5.71 A): 1 out of 4 assignments used, quality = 1.00: HZ2 TRP 88 + HB3 ARG 109 OK 100 100 100 100 2.7-4.0 9267/3.0=90...(22) HZ2 TRP 88 - HB3 GLU 81 far 0 63 0 - 8.2-8.7 HZ2 TRP 88 - HB2 GLU 81 far 0 39 0 - 8.3-9.0 HE21 GLN 133 - HB3 ARG 109 far 0 81 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 10235 from cnoeabs.peaks (6.83, 1.58, 26.88 ppm; 5.10 A): 2 out of 4 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 100 100 100 100 2.3-4.3 9267/3.9=69...(22) HZ2 TRP 88 + HG2 ARG 109 OK 72 72 100 100 1.8-2.9 9267/3.9=69...(24) HE21 GLN 133 - HG3 ARG 109 far 0 81 0 - 7.3-8.8 HE21 GLN 133 - HG2 ARG 109 far 0 52 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 10237 from cnoeabs.peaks (0.87, 3.30, 43.65 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 136 + HD3 ARG 109 OK 97 97 100 100 3.2-4.9 10335/1.8=70...(24) QG2 ILE 83 + HD3 ARG 109 OK 81 90 90 100 1.9-5.1 3.1/10030=69...(23) QG2 VAL 80 - HD3 ARG 109 far 0 78 0 - 5.6-7.8 QD1 LEU 64 - HD3 ARG 109 far 0 96 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 10238 from cnoeabs.peaks (1.31, 3.30, 43.65 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 83 + HD3 ARG 109 OK 98 98 100 100 2.2-4.5 2.1/10030=93...(19) HG LEU 79 + HD3 ARG 109 OK 49 99 50 99 3.9-6.5 2.1/9275=42...(26) Violated in 0 structures by 0.00 A. Peak 10240 from cnoeabs.peaks (3.71, 1.03, 21.21 ppm; 4.64 A increased from 3.91 A): 1 out of 3 assignments used, quality = 1.00: HA THR 107 + QG2 THR 110 OK 100 100 100 100 4.1-4.7 9241=100, 3452/2.1=87...(8) HA LEU 108 - QG2 THR 110 far 0 99 0 - 5.5-6.8 HA ILE 136 - QG2 THR 110 far 0 99 0 - 7.9-9.5 Violated in 1 structures by 0.00 A. Peak 10241 from cnoeabs.peaks (8.11, 1.03, 21.21 ppm; 6.58 A): 1 out of 1 assignment used, quality = 0.98: H TYR 115 + QG2 THR 110 OK 98 99 100 99 5.6-6.6 4.6/9289=81...(8) Violated in 1 structures by 0.00 A. Peak 10242 from cnoeabs.peaks (6.88, 1.03, 21.21 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: HE21 GLN 111 + QG2 THR 110 OK 95 100 100 95 2.6-4.5 1.7/9294=80, 5.9/9293=31...(6) HD2 HIS 14 - QG2 THR 110 far 0 92 0 - 9.4-20.7 Violated in 3 structures by 0.01 A. Peak 10243 from cnoeabs.peaks (7.19, 4.64, 57.42 ppm; 3.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 10244 from cnoeabs.peaks (0.77, 3.25, 38.88 ppm; 5.59 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 79 + HB2 TYR 112 OK 97 97 100 100 3.4-4.2 8719/2.7=93, ~8717=78...(17) QG2 VAL 73 + HB2 TYR 112 OK 92 92 100 100 3.3-4.0 8553/2.7=87, ~8551=74...(12) QD1 LEU 108 + HB2 TYR 112 OK 24 73 100 33 5.1-5.7 ~9302=15, 9307/2.7=8...(5) QD2 LEU 95 - HB2 TYR 112 far 5 99 5 - 6.2-6.9 QG2 THR 74 - HB2 TYR 112 far 0 95 0 - 7.3-8.1 QD1 ILE 136 - HB2 TYR 112 far 0 93 0 - 8.3-9.1 QD2 LEU 72 - HB2 TYR 112 far 0 98 0 - 8.5-9.2 QD1 LEU 72 - HB2 TYR 112 far 0 95 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10245 from cnoeabs.peaks (8.38, 3.91, 62.06 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 116 + HA TYR 112 OK 100 100 100 100 2.5-3.7 9381=94, 7433/7415=48...(15) H TYR 117 - HA TYR 112 far 4 87 5 - 4.6-6.5 Violated in 0 structures by 0.00 A. Peak 10246 from cnoeabs.peaks (7.15, 4.00, 60.14 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 117 + HA MET 113 OK 98 99 100 100 2.4-3.9 2.7/10257=64...(11) QE TYR 115 - HA MET 113 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 10248 from cnoeabs.peaks (6.93, 1.99, 15.64 ppm; 5.72 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 112 + QE MET 113 OK 99 100 100 99 4.6-5.5 7381/3722=79...(5) HD21 ASN 139 - QE MET 113 far 0 87 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 10249 from cnoeabs.peaks (6.81, 1.99, 15.64 ppm; 5.65 A increased from 4.75 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 133 + QE MET 113 OK 98 100 100 99 4.0-5.6 9664/10466=88...(3) HZ2 TRP 88 + QE MET 113 OK 95 97 100 98 4.7-5.8 10039/11045=65...(9) QE TYR 112 - QE MET 113 far 9 57 15 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 10250 from cnoeabs.peaks (6.54, 1.99, 15.64 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.81: QE TYR 117 + QE MET 113 OK 81 81 100 100 4.4-5.1 2.2/9310=92...(7) HZ3 TRP 88 - QE MET 113 far 0 93 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 10251 from cnoeabs.peaks (8.43, 1.99, 15.64 ppm; 6.80 A increased from 5.59 A): 1 out of 1 assignment used, quality = 0.90: H ASP 137 + QE MET 113 OK 90 90 100 100 6.3-7.0 4.3/9332=100...(4) Violated in 6 structures by 0.02 A. Peak 10252 from cnoeabs.peaks (7.75, 1.99, 15.64 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: H LEU 132 - QE MET 113 far 0 78 0 - 6.5-7.4 Violated in 20 structures by 1.79 A. Peak 10255 from cnoeabs.peaks (0.78, 2.75, 32.48 ppm; 5.52 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 79 + HG3 MET 113 OK 100 100 100 100 2.0-5.3 2.1/8725=96, ~9326=83...(24) QD1 ILE 136 + HG3 MET 113 OK 81 81 100 100 3.9-6.0 9331/3.3=91...(15) QG2 VAL 73 - HG3 MET 113 poor 5 78 30 22 5.7-8.6 9318/3.7=14, 8576=5, 2387/8724=3 QG1 VAL 80 - HG3 MET 113 far 0 85 0 - 6.7-9.5 QG2 THR 74 - HG3 MET 113 far 0 99 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 10256 from cnoeabs.peaks (3.23, 4.00, 60.14 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.93: HB3 TYR 117 + HA MET 113 OK 93 93 100 100 1.6-2.5 1.8/10257=85...(8) HB2 TYR 112 - HA MET 113 far 0 81 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 10257 from cnoeabs.peaks (3.46, 4.00, 60.14 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.95: HB2 TYR 117 + HA MET 113 OK 95 96 100 99 3.2-4.1 1.8/10256=74...(7) Violated in 0 structures by 0.00 A. Peak 10258 from cnoeabs.peaks (7.30, 1.65, 33.25 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 115 + HB2 LYS 114 OK 99 99 100 100 1.8-3.2 10260/1.8=80...(30) Violated in 0 structures by 0.00 A. Peak 10259 from cnoeabs.peaks (7.17, 1.65, 33.25 ppm; 5.80 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 115 + HB2 LYS 114 OK 95 95 100 100 2.3-3.2 2.2/10258=98...(30) QD TYR 117 - HB2 LYS 114 far 0 68 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 10260 from cnoeabs.peaks (7.30, 1.44, 33.25 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.4-3.8 10258/1.8=74...(31) Violated in 0 structures by 0.00 A. Peak 10261 from cnoeabs.peaks (7.15, 1.44, 33.25 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.98: QE TYR 115 + HB3 LYS 114 OK 98 98 100 100 2.3-3.7 2.2/10260=83...(27) QD TYR 117 - HB3 LYS 114 far 0 100 0 - 6.0-7.6 QE PHE 45 - HB3 LYS 114 far 0 63 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 10262 from cnoeabs.peaks (7.30, 0.45, 24.49 ppm; 5.30 A increased from 4.99 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HG2 LYS 114 OK 100 100 100 100 3.4-5.1 10260/2.9=87...(34) QE PHE 106 - HG2 LYS 114 far 0 81 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 10263 from cnoeabs.peaks (7.18, 0.45, 24.49 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.85: QE TYR 115 + HG2 LYS 114 OK 85 85 100 100 3.7-5.0 9342/2.9=76, 9358=73...(27) Violated in 4 structures by 0.01 A. Peak 10264 from cnoeabs.peaks (7.30, 1.05, 24.49 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 115 + HG3 LYS 114 OK 97 97 100 100 4.6-5.0 10201/2.9=87...(35) QE PHE 106 - HG3 LYS 114 far 0 93 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 10265 from cnoeabs.peaks (7.16, 1.05, 24.49 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 115 + HG3 LYS 114 OK 99 99 100 100 4.4-5.1 9342/2.9=81, 9358/1.8=79...(25) QD TYR 117 - HG3 LYS 114 far 13 85 15 - 5.0-7.4 QD PHE 106 - HG3 LYS 114 far 0 65 0 - 9.4-11.1 Violated in 1 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (8.12, 1.05, 24.49 ppm; 5.21 A increased from 4.63 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + HG3 LYS 114 OK 100 100 100 100 4.5-5.3 7420/2.9=94, 3764/2.9=91...(11) Violated in 2 structures by 0.01 A. Peak 10267 from cnoeabs.peaks (4.64, 1.05, 24.49 ppm; 5.39 A increased from 5.07 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 111 + HG3 LYS 114 OK 100 100 100 100 3.6-5.7 3741/2.9=88, 3615/2.9=87...(13) HG1 THR 110 + HG3 LYS 114 OK 25 100 25 100 5.0-8.0 ~9290=53, ~10638=52...(17) Violated in 0 structures by 0.00 A. Peak 10268 from cnoeabs.peaks (7.33, 1.41, 29.25 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 115 + HD2 LYS 114 OK 85 85 100 100 4.2-5.4 2.2/9342=94...(30) H ARG 109 - HD2 LYS 114 far 0 85 0 - 8.6-11.2 Violated in 2 structures by 0.01 A. Peak 10270 from cnoeabs.peaks (7.83, 2.70, 40.90 ppm; 5.13 A): 2 out of 10 assignments used, quality = 0.97: H TRP 17 + HB3 ASP 16 OK 96 96 100 100 2.6-4.6 4.6=100 H ALA 135 + HB2 ASP 137 OK 25 39 65 100 5.6-6.4 3.6/4572=84...(11) H TRP 17 - HB3 ASP 13 far 8 79 10 - 5.2-11.6 H LEU 26 - HB3 ASP 16 far 5 100 5 - 5.7-17.0 H ARG 55 - HB3 ASP 16 far 0 93 0 - 5.9-16.8 H TYR 119 - HB3 TYR 115 far 0 53 0 - 6.9-7.9 H TYR 27 - HB3 ASP 16 far 0 99 0 - 7.3-19.4 H ARG 55 - HB3 TYR 115 far 0 85 0 - 8.0-10.1 H THR 110 - HB3 TYR 115 far 0 94 0 - 8.1-11.8 H SER 44 - HB3 TYR 115 far 0 90 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 10271 from cnoeabs.peaks (7.31, 2.82, 42.01 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HE3 LYS 114 OK 100 100 100 100 3.0-4.7 2.2/8139=93...(24) QE PHE 106 - HE3 LYS 114 far 0 63 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 10272 from cnoeabs.peaks (7.30, 2.76, 42.01 ppm; 4.91 A increased from 4.62 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 115 + HE2 LYS 114 OK 100 100 100 100 3.3-4.9 2.2/8140=92...(22) QE PHE 106 - HE2 LYS 114 far 0 85 0 - 8.8-11.7 H GLU 81 - HE3 LYS 76 far 0 54 0 - 9.4-11.4 H ARG 35 - HB2 ASP 41 far 0 70 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 10274 from cnoeabs.peaks (7.32, 1.49, 29.25 ppm; 6.03 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 115 + HD3 LYS 114 OK 93 93 100 100 4.8-5.9 10207/1.8=96...(31) H ARG 109 - HD3 LYS 114 far 0 73 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 10275 from cnoeabs.peaks (2.26, 2.76, 42.01 ppm; 4.49 A): 4 out of 11 assignments used, quality = 1.00: HG3 GLU 90 + HE2 LYS 76 OK 95 97 100 98 1.9-3.8 10972/3.9=43...(19) HG3 GLU 90 + HE3 LYS 76 OK 94 96 100 99 2.0-3.5 10972/3.9=43...(19) HG2 GLU 90 + HE2 LYS 76 OK 86 89 100 97 3.5-4.8 3.0/10276=33...(16) HG2 GLU 90 + HE3 LYS 76 OK 85 88 100 97 3.5-4.9 3.0/10276=33...(17) HG3 GLU 75 - HE2 LYS 76 poor 19 55 40 89 3.7-5.5 9970/3.0=25, ~8635=23...(16) HG3 GLU 75 - HE3 LYS 76 poor 14 54 25 - 3.4-5.8 HB3 MET 113 - HE2 LYS 114 far 0 97 0 - 5.5-8.9 HG2 GLU 37 - HB2 ASP 41 far 0 40 0 - 5.7-8.4 HG2 MET 113 - HE2 LYS 114 far 0 98 0 - 6.1-10.0 HG3 GLU 81 - HE3 LYS 76 far 0 59 0 - 7.9-10.2 HG3 GLU 81 - HE2 LYS 76 far 0 60 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 10276 from cnoeabs.peaks (1.99, 2.76, 42.01 ppm; 4.13 A): 2 out of 10 assignments used, quality = 0.98: HB3 GLU 90 + HE2 LYS 76 OK 87 91 100 95 2.3-3.5 11642=38, 11642/1.8=32...(14) HB3 GLU 90 + HE3 LYS 76 OK 85 91 100 94 2.4-4.3 11642=38, 11642/1.8=33...(14) HB2 GLN 111 - HE2 LYS 114 far 10 100 10 - 4.7-9.0 HB3 GLU 37 - HB2 ASP 41 lone 9 62 80 18 3.9-5.6 3.0/758=13, ~2440=4 HB2 GLU 37 - HB2 ASP 41 far 0 57 0 - 5.3-6.9 HB3 GLU 75 - HE3 LYS 76 far 0 80 0 - 5.7-7.5 HB3 GLU 75 - HE2 LYS 76 far 0 81 0 - 5.8-7.1 QE MET 113 - HE2 LYS 114 far 0 100 0 - 6.0-7.9 QE MET 59 - HE2 LYS 114 far 0 100 0 - 8.1-12.5 HG3 PRO 52 - HE2 LYS 114 far 0 99 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 10277 from cnoeabs.peaks (2.41, 4.51, 60.60 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: QE MET 46 + HA TYR 115 OK 99 99 100 100 1.7-1.8 10488=100, 8170/3.7=45...(14) HG2 MET 46 - HA TYR 115 far 0 70 0 - 5.0-5.5 HB3 PRO 118 - HA TYR 115 far 0 99 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 10278 from cnoeabs.peaks (1.04, 4.51, 60.60 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 116 + HA TYR 115 OK 100 100 100 100 6.0-6.2 ~9377=76, ~10290=72...(22) HG3 LYS 114 + HA TYR 115 OK 91 91 100 100 6.3-6.8 2.9/10213=87, ~7422=84...(12) QG2 VAL 53 + HA TYR 115 OK 89 89 100 100 2.7-5.0 10492/10488=96...(11) QG2 THR 110 - HA TYR 115 far 5 98 5 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 10279 from cnoeabs.peaks (0.51, 4.51, 60.60 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 42 + HA TYR 115 OK 91 97 100 94 4.0-4.4 10494/10488=68...(8) Violated in 0 structures by 0.00 A. Peak 10280 from cnoeabs.peaks (4.33, 2.69, 41.04 ppm; 4.96 A increased from 4.41 A): 1 out of 7 assignments used, quality = 0.95: HA PRO 12 + HB3 ASP 13 OK 95 95 100 100 4.4-4.8 6003/6012=95...(4) HA PRO 12 - HB3 ASP 16 far 0 95 0 - 5.9-11.6 HA ILE 56 - HB3 ASP 16 far 0 84 0 - 6.1-14.4 HA ILE 56 - HB3 TYR 115 far 0 92 0 - 6.7-7.7 HA TYR 70 - HB3 TYR 115 far 0 100 0 - 8.0-9.7 HA ASP 65 - HB3 TYR 115 far 0 60 0 - 8.7-10.2 HA ASP 65 - HB3 ASP 16 far 0 53 0 - 9.4-18.9 Violated in 0 structures by 0.00 A. Peak 10281 from cnoeabs.peaks (1.49, 7.16, 118.50 ppm; 4.93 A increased from 4.39 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 114 + QE TYR 115 OK 100 100 100 100 4.2-4.8 9341=96, 1.8/9342=91...(25) HG3 PRO 57 + QE TYR 115 OK 57 57 100 100 3.6-4.9 1.8/9352=83...(9) Violated in 0 structures by 0.00 A. Peak 10282 from cnoeabs.peaks (0.63, 7.16, 118.50 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 64 + QE TYR 115 OK 100 100 100 100 3.5-4.9 9884=99, 9848/2.2=93...(14) QD2 LEU 79 - QE TYR 115 far 0 90 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10283 from cnoeabs.peaks (8.13, 7.16, 118.50 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.99: H TYR 115 + QE TYR 115 OK 99 99 100 100 4.0-4.7 7432=99, 7431/2.2=98...(20) Violated in 0 structures by 0.00 A. Peak 10284 from cnoeabs.peaks (8.12, 7.31, 132.50 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + QD TYR 115 OK 100 100 100 100 1.8-2.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 10285 from cnoeabs.peaks (8.63, 0.99, 27.97 ppm; 5.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 69 + QD1 LEU 116 OK 100 100 100 100 3.3-4.0 6703/9399=84...(17) H LEU 42 - QD1 LEU 116 far 0 100 0 - 7.8-8.4 H ILE 56 - QD1 LEU 116 far 0 68 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 10286 from cnoeabs.peaks (8.63, 1.01, 24.27 ppm; 5.71 A increased from 5.38 A): 2 out of 3 assignments used, quality = 1.00: H LEU 69 + QD2 LEU 116 OK 100 100 100 100 5.1-5.7 10221/2.1=88...(11) H LEU 42 + QD2 LEU 116 OK 100 100 100 100 5.7-6.2 6316/9392=90...(7) H ILE 56 - QD2 LEU 116 far 0 68 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 10289 from cnoeabs.peaks (3.90, 0.99, 27.97 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 112 + QD1 LEU 116 OK 99 99 100 100 2.5-3.7 2.9/10694=63...(18) HA MET 46 - QD1 LEU 116 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 10290 from cnoeabs.peaks (2.94, 1.01, 24.27 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 115 + QD2 LEU 116 OK 97 97 100 100 2.3-3.9 1.8/9377=87, 9366=54...(22) HB3 PHE 67 - QD2 LEU 116 far 0 97 0 - 5.9-6.6 HD2 ARG 35 - QD2 LEU 116 far 0 60 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 10291 from cnoeabs.peaks (3.90, 1.04, 44.17 ppm; 5.78 A): 1 out of 2 assignments used, quality = 0.96: HA TYR 112 + HB2 LEU 116 OK 96 96 100 100 2.7-3.8 10289/3.1=90...(17) HA MET 46 - HB2 LEU 116 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 10292 from cnoeabs.peaks (3.82, 1.01, 24.27 ppm; 5.17 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 116 OK 100 100 100 100 3.4-4.1 9372/2.1=94...(22) HD2 PRO 118 + QD2 LEU 116 OK 76 99 100 77 4.8-5.3 4.8/3901=32...(6) HA MET 68 - QD2 LEU 116 far 0 85 0 - 6.8-7.5 HA THR 110 - QD2 LEU 116 far 0 97 0 - 9.0-10.2 HA GLN 47 - QD2 LEU 116 far 0 68 0 - 9.5-10.4 HA LEU 72 - QD2 LEU 116 far 0 68 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10293 from cnoeabs.peaks (3.92, 1.01, 24.27 ppm; 6.07 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 112 + QD2 LEU 116 OK 100 100 100 100 3.7-4.8 10223/2.1=100...(19) HA MET 46 - QD2 LEU 116 far 0 92 0 - 7.0-8.3 HA LEU 29 - QD2 LEU 116 far 0 68 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.88, 0.99, 27.97 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.95: HB3 LEU 69 + QD1 LEU 116 OK 83 83 100 100 1.7-1.9 9378/2.1=51...(30) HG LEU 69 + QD1 LEU 116 OK 71 71 100 100 3.3-3.6 2.1/10228=59...(33) HB3 GLN 111 - QD1 LEU 116 far 0 95 0 - 5.4-6.6 QE MET 68 - QD1 LEU 116 far 0 78 0 - 6.1-6.6 HG13 ILE 83 - QD1 LEU 116 far 0 60 0 - 8.8-9.5 HB3 LYS 76 - QD1 LEU 116 far 0 65 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 10296 from cnoeabs.peaks (1.17, 0.99, 27.97 ppm; 4.25 A increased from 3.78 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 69 + QD1 LEU 116 OK 100 100 100 100 3.8-4.1 8595/10227=60...(39) QD1 LEU 26 - QD1 LEU 116 far 0 97 0 - 5.0-6.3 HB3 LEU 108 - QD1 LEU 116 far 0 87 0 - 6.5-7.4 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 7.2-7.6 QG2 THR 92 - QD1 LEU 116 far 0 93 0 - 7.3-7.6 HG2 LYS 76 - QD1 LEU 116 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 10297 from cnoeabs.peaks (0.80, 1.01, 24.27 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.92: HG LEU 42 + QD2 LEU 116 OK 92 92 100 100 3.5-3.9 2.1/9391=84, 2.1/9392=84...(18) QG2 THR 74 - QD2 LEU 116 far 0 89 0 - 5.4-6.2 QD1 LEU 79 - QD2 LEU 116 far 0 85 0 - 6.4-7.1 QD2 LEU 95 - QD2 LEU 116 far 0 76 0 - 6.5-7.0 QD1 LEU 95 - QD2 LEU 116 far 0 90 0 - 6.7-7.3 QD2 LEU 126 - QD2 LEU 116 far 0 97 0 - 9.3-10.0 Violated in 2 structures by 0.00 A. Peak 10298 from cnoeabs.peaks (0.63, 3.45, 37.52 ppm; 6.43 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 79 + HB2 TYR 117 OK 99 99 100 100 3.8-5.2 8716/2.7=98, 9981/4.5=85...(10) QD1 LEU 126 - HB2 TYR 117 far 0 97 0 - 9.0-10.1 QD2 LEU 64 - HB2 TYR 117 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 10299 from cnoeabs.peaks (0.90, 6.56, 118.44 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 80 + QE TYR 117 OK 99 99 100 100 3.8-4.4 8764=100, 9596/9571=88...(6) QG2 ILE 136 - QE TYR 117 far 0 91 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 10301 from cnoeabs.peaks (7.11, 2.42, 30.04 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 45 + HB3 PRO 118 OK 94 95 100 99 3.2-4.4 11550/2.3=68...(13) QD TYR 70 - HB3 PRO 118 far 0 65 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 10302 from cnoeabs.peaks (7.87, 2.42, 30.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H TYR 119 + HB3 PRO 118 OK 95 95 100 100 3.1-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 10303 from cnoeabs.peaks (7.21, 3.08, 61.73 ppm; 5.53 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 45 + HA TYR 119 OK 90 90 100 100 3.8-4.8 2.2/9428=93, 3.8/9429=73...(9) Violated in 0 structures by 0.00 A. Peak 10307 from cnoeabs.peaks (8.49, 3.08, 61.73 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.80: H LYS 123 + HA TYR 119 OK 80 81 100 100 2.6-4.1 3.1/7505=83, 4.7/3988=65...(12) Violated in 0 structures by 0.00 A. Peak 10308 from cnoeabs.peaks (9.03, 3.08, 61.73 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.76: H GLU 120 + HA TYR 119 OK 76 76 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10310 from cnoeabs.peaks (-1.13, 2.39, 35.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + HB ILE 91 OK 98 98 100 100 4.0-4.4 10636/2.1=91...(22) Violated in 0 structures by 0.00 A. Peak 10311 from cnoeabs.peaks (4.01, 3.08, 61.73 ppm; 5.81 A): 2 out of 4 assignments used, quality = 0.99: HA GLU 122 + HA TYR 119 OK 98 98 100 100 5.1-5.5 3.0/3988=93, 3.0/7505=92...(10) HA LYS 123 + HA TYR 119 OK 33 97 35 98 5.1-6.7 2.9/10307=80...(5) HA MET 113 - HA TYR 119 far 0 98 0 - 8.8-9.9 HA LYS 114 - HA TYR 119 far 0 98 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 10312 from cnoeabs.peaks (7.65, 4.19, 63.76 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.95: H GLU 122 + HA CYS 121 OK 95 95 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 10313 from cnoeabs.peaks (7.46, 4.19, 63.76 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.78: H LEU 126 + HA CYS 121 OK 78 99 100 78 3.6-4.6 3.6/10317=66...(4) Violated in 0 structures by 0.00 A. Peak 10314 from cnoeabs.peaks (8.23, 4.19, 63.76 ppm; 4.93 A increased from 3.95 A): 2 out of 2 assignments used, quality = 0.98: H GLY 125 + HA CYS 121 OK 90 100 100 90 2.5-5.3 3.0/10317=75...(3) H ARG 124 + HA CYS 121 OK 82 92 100 89 4.5-5.0 10336/3.6=53...(4) Violated in 0 structures by 0.00 A. Peak 10315 from cnoeabs.peaks (4.28, 2.87, 26.59 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 118 + HB2 CYS 121 OK 99 100 100 99 2.7-4.3 9416=93, 10241/1.8=61...(4) HA3 GLY 78 - HB2 CYS 121 far 0 100 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 10316 from cnoeabs.peaks (4.27, 2.71, 26.59 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 118 + HB3 CYS 121 OK 97 98 100 99 3.0-5.2 9416/1.8=93, 9451/4.1=69 HA3 GLY 78 - HB3 CYS 121 far 0 99 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 10317 from cnoeabs.peaks (3.77, 4.19, 63.76 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.76: HA2 GLY 125 + HA CYS 121 OK 76 100 100 77 1.9-3.4 3.6/10313=51...(4) Violated in 0 structures by 0.00 A. Peak 10321 from cnoeabs.peaks (7.11, 1.94, 29.51 ppm; 4.70 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.9-4.6 2.2/10322=75...(18) QD PHE 106 - HB2 ARG 140 far 2 25 10 - 4.8-8.2 Violated in 0 structures by 0.00 A. Peak 10322 from cnoeabs.peaks (7.01, 1.94, 29.51 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 45 + HB3 GLU 122 OK 100 100 100 100 3.5-4.8 2.2/10247=76...(16) Violated in 4 structures by 0.01 A. Peak 10323 from cnoeabs.peaks (7.00, 2.08, 35.06 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 45 + HG2 GLU 122 OK 100 100 100 100 2.3-5.6 2.2/9444=92...(16) Violated in 0 structures by 0.00 A. Peak 10324 from cnoeabs.peaks (6.99, 2.00, 35.06 ppm; 6.62 A): 1 out of 1 assignment used, quality = 0.93: HZ PHE 45 + HG3 GLU 122 OK 93 93 100 100 2.4-5.5 2.2/9445=100...(19) Violated in 0 structures by 0.00 A. Peak 10325 from cnoeabs.peaks (7.64, 1.51, 31.59 ppm; 6.17 A): 1 out of 1 assignment used, quality = 1.00: H GLU 122 + HB2 LYS 123 OK 100 100 100 100 4.7-5.6 9452/3.0=88...(10) Violated in 0 structures by 0.00 A. Peak 10326 from cnoeabs.peaks (8.23, 0.34, 22.91 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.92: H ARG 124 + HG2 LYS 123 OK 92 92 100 100 4.3-4.8 4.8=100 H GLY 125 - HG2 LYS 123 far 0 100 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 10327 from cnoeabs.peaks (8.24, 0.39, 22.91 ppm; 6.53 A): 1 out of 2 assignments used, quality = 0.63: H ARG 124 + HG3 LYS 123 OK 63 63 100 100 3.2-4.0 4.8=100 H GLY 125 - HG3 LYS 123 lone 1 96 60 2 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 10328 from cnoeabs.peaks (7.64, 0.39, 22.91 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.99: H GLU 122 + HG3 LYS 123 OK 99 99 100 100 3.9-4.6 9452=99, 3.1/7533=98...(19) Violated in 0 structures by 0.00 A. Peak 10329 from cnoeabs.peaks (1.99, 2.64, 41.80 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 122 + HE3 LYS 123 OK 97 97 100 100 1.9-4.6 9468/1.8=85, ~9469=80...(20) HB3 ARG 124 - HE3 LYS 123 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 10330 from cnoeabs.peaks (7.20, 2.64, 41.80 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.46: QD PHE 45 + HE3 LYS 123 OK 46 68 100 67 4.9-5.3 10331/1.8=66 Violated in 2 structures by 0.00 A. Peak 10331 from cnoeabs.peaks (7.21, 2.35, 41.80 ppm; 5.10 A increased from 4.80 A): 1 out of 1 assignment used, quality = 0.73: QD PHE 45 + HE2 LYS 123 OK 73 97 100 75 4.3-5.0 10330/1.8=63, 4758=23 Violated in 0 structures by 0.00 A. Peak 10332 from cnoeabs.peaks (6.26, 1.23, 26.96 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.59: QE TYR 119 + HD3 LYS 123 OK 59 59 100 100 3.4-5.9 9462/3.0=92, 9461/3.0=92...(5) QE PHE 38 - HD3 LYS 123 far 0 68 0 - 6.8-8.6 Violated in 1 structures by 0.00 A. Peak 10333 from cnoeabs.peaks (8.47, 2.35, 41.80 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: H LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.7-4.6 10334/1.8=82...(25) Violated in 0 structures by 0.00 A. Peak 10334 from cnoeabs.peaks (8.47, 2.64, 41.80 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: H LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.4-3.4 10333/1.8=78...(22) Violated in 0 structures by 0.00 A. Peak 10335 from cnoeabs.peaks (8.24, 2.64, 41.80 ppm; 5.44 A increased from 4.83 A): 1 out of 2 assignments used, quality = 0.63: H ARG 124 + HE3 LYS 123 OK 63 63 100 100 5.0-5.6 3.6/4103=73, 4.8/4188=73...(6) H GLY 125 - HE3 LYS 123 far 0 96 0 - 7.0-9.1 Violated in 1 structures by 0.01 A. Peak 10337 from cnoeabs.peaks (8.95, 4.15, 47.69 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.88: H SER 127 + HA3 GLY 125 OK 88 93 100 94 4.4-5.6 7580/3.6=86...(3) Violated in 3 structures by 0.00 A. Peak 10338 from cnoeabs.peaks (0.11, 0.64, 24.26 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD1 LEU 126 OK 100 100 100 100 3.4-3.7 8604/9493=58...(14) Violated in 0 structures by 0.00 A. Peak 10339 from cnoeabs.peaks (0.43, 0.64, 24.26 ppm; 5.54 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + QD1 LEU 126 OK 99 99 100 100 5.1-5.6 8797/10249=91...(8) Violated in 3 structures by 0.01 A. Peak 10341 from cnoeabs.peaks (4.28, 0.64, 24.26 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 78 + QD1 LEU 126 OK 99 100 100 100 1.8-2.1 1.8/10256=72, 8711=62...(17) HA PRO 118 - QD1 LEU 126 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 10342 from cnoeabs.peaks (4.62, 0.64, 24.26 ppm; 4.55 A increased from 4.28 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 124 + QD1 LEU 126 OK 100 100 100 100 4.1-4.5 10671/2.1=82...(23) HA PRO 129 - QD1 LEU 126 far 0 97 0 - 8.5-9.3 Violated in 1 structures by 0.00 A. Peak 10343 from cnoeabs.peaks (4.62, 0.79, 22.01 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: HA ARG 124 + QD2 LEU 126 OK 100 100 100 100 3.9-4.3 10342/2.1=100...(25) HA ARG 124 + QG2 THR 74 OK 91 92 100 100 4.7-5.2 3.0/9476=70, 3.0/9481=57...(14) HA PRO 129 + QG1 VAL 80 OK 82 82 100 100 6.1-6.3 9992/2.1=95...(8) HA GLN 111 - QD1 LEU 79 poor 20 40 65 77 6.8-7.5 3.6/9298=74, ~11022=9 HG1 THR 110 - QD1 LEU 79 poor 20 40 50 - 6.3-8.2 HA PRO 129 - QD1 LEU 79 far 5 47 10 - 7.3-7.9 HA LEU 87 - QD1 LEU 79 far 0 45 0 - 8.7-9.5 HA ASN 139 - QG1 VAL 80 far 0 55 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 10344 from cnoeabs.peaks (5.09, 0.79, 22.01 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 10345 from cnoeabs.peaks (8.33, 0.79, 22.01 ppm; 4.22 A increased from 3.75 A): 3 out of 8 assignments used, quality = 1.00: H GLY 78 + QD2 LEU 126 OK 99 99 100 100 3.7-4.3 8701/2.1=80, ~10253=44...(23) H GLY 78 + QG2 THR 74 OK 89 89 100 100 4.2-4.4 8692/3.2=73, 8693/2.1=53...(18) H ASN 128 + QG1 VAL 80 OK 49 55 95 94 4.1-4.8 4.7/10266=40...(11) H GLY 78 - QD1 LEU 79 far 0 53 0 - 6.3-6.8 H GLY 78 - QG1 VAL 80 far 0 89 0 - 7.4-7.7 H ASN 128 - QD2 LEU 126 far 0 65 0 - 7.9-8.0 H ASN 128 - QD1 LEU 79 far 0 30 0 - 8.2-9.3 H ASN 128 - QG2 THR 74 far 0 55 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 10346 from cnoeabs.peaks (8.96, 1.57, 41.41 ppm; 6.40 A): 1 out of 2 assignments used, quality = 0.98: H SER 127 + HB2 LEU 126 OK 98 98 100 100 3.3-3.4 4.2=100 H SER 127 - HB3 LEU 79 lone 5 45 100 10 5.3-6.5 7587/4279=8 Violated in 0 structures by 0.00 A. Peak 10347 from cnoeabs.peaks (8.97, 1.84, 41.41 ppm; 5.93 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + HB3 LEU 126 OK 100 100 100 100 2.0-2.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 10348 from cnoeabs.peaks (8.97, 1.46, 27.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + HG LEU 126 OK 100 100 100 100 3.8-4.0 7586=100, 7587/2.1=100...(8) Violated in 0 structures by 0.00 A. Peak 10349 from cnoeabs.peaks (8.96, 0.64, 24.26 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + QD1 LEU 126 OK 100 100 100 100 3.1-3.7 7587=100, 7588/2.1=85...(7) Violated in 0 structures by 0.00 A. Peak 10350 from cnoeabs.peaks (8.82, 0.64, 24.26 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H LEU 79 + QD1 LEU 126 OK 99 99 100 99 3.0-3.6 3.6/10253=75...(8) Violated in 0 structures by 0.00 A. Peak 10352 from cnoeabs.peaks (8.87, 3.84, 64.70 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: H ASN 84 - HB2 SER 127 far 4 78 5 - 7.4-9.0 Violated in 20 structures by 1.39 A. Peak 10353 from cnoeabs.peaks (8.20, 3.99, 64.70 ppm; 6.51 A): 1 out of 4 assignments used, quality = 0.85: H GLU 131 + HB3 SER 127 OK 85 85 100 100 5.5-6.6 10354/7597=96...(6) H GLY 125 - HB3 SER 127 far 0 68 0 - 7.3-9.6 H ILE 136 - HB3 SER 127 far 0 93 0 - 8.9-10.4 H ARG 124 - HB3 SER 127 far 0 97 0 - 10.0-10.9 Violated in 2 structures by 0.01 A. Peak 10356 from cnoeabs.peaks (8.70, 2.79, 39.64 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: H ASN 130 + HB2 ASN 128 OK 93 93 100 100 3.4-4.3 10539/1.8=85...(11) Violated in 0 structures by 0.00 A. Peak 10357 from cnoeabs.peaks (8.18, 2.99, 39.64 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLU 131 + HB3 ASN 128 OK 99 99 100 100 2.4-3.5 7628/10539=68...(13) Violated in 0 structures by 0.00 A. Peak 10358 from cnoeabs.peaks (8.69, 2.99, 39.64 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: H ASN 130 + HB3 ASN 128 OK 100 100 100 100 2.4-2.6 10539=98, 10356/1.8=84...(12) Violated in 0 structures by 0.00 A. Peak 10359 from cnoeabs.peaks (8.18, 2.79, 39.64 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.99: H GLU 131 + HB2 ASN 128 OK 99 99 100 100 4.1-4.7 10357/1.8=96...(13) Violated in 0 structures by 0.00 A. Peak 10360 from cnoeabs.peaks (4.62, 5.26, 50.43 ppm; 6.23 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 129 + HA ASN 128 OK 98 98 100 100 4.4-4.4 4.8=100 HA ARG 124 - HA ASN 128 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 10361 from cnoeabs.peaks (1.82, 3.84, 64.70 ppm; 5.94 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 80 + HB2 SER 127 OK 99 99 100 100 2.2-3.9 2.1/8747=100...(14) HB3 LEU 126 + HB2 SER 127 OK 78 90 100 86 3.5-5.1 7585/4.0=77, 10262/1.8=39 HB2 ARG 124 - HB2 SER 127 far 0 76 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 10362 from cnoeabs.peaks (2.18, 5.26, 50.43 ppm; 4.82 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: HG2 PRO 129 + HA ASN 128 OK 100 100 100 100 4.5-4.7 9529=98, 2.3/4347=95...(34) Violated in 0 structures by 0.00 A. Peak 10363 from cnoeabs.peaks (0.81, 3.84, 64.70 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.85: QG1 VAL 80 + HB2 SER 127 OK 85 85 100 100 3.4-4.4 2.1/8747=100, ~9991=86...(14) QD2 LEU 126 - HB2 SER 127 poor 14 71 20 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 10364 from cnoeabs.peaks (0.81, 3.99, 64.70 ppm; 5.40 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 80 + HB3 SER 127 OK 98 98 100 100 3.1-4.0 2.1/9521=99...(17) QD2 LEU 126 - HB3 SER 127 far 5 92 5 - 5.9-7.1 QD1 LEU 79 - HB3 SER 127 far 0 73 0 - 6.7-8.2 QG2 THR 74 - HB3 SER 127 far 0 78 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 10368 from cnoeabs.peaks (0.40, 2.59, 31.98 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 132 + HB3 PRO 129 OK 100 100 100 100 3.8-4.7 9591/2.3=97...(11) Violated in 0 structures by 0.00 A. Peak 10369 from cnoeabs.peaks (2.80, 3.92, 50.80 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.1-3.5 1.8/10275=82...(51) HB2 ASN 130 - HD2 PRO 129 far 8 81 10 - 4.0-7.1 Violated in 0 structures by 0.00 A. Peak 10370 from cnoeabs.peaks (5.26, 2.08, 31.98 ppm; 5.94 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HB2 PRO 129 OK 100 100 100 100 5.6-5.7 4347/3.0=99, 4349/3.0=99...(30) Violated in 0 structures by 0.00 A. Peak 10371 from cnoeabs.peaks (5.27, 2.59, 31.98 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 128 + HB3 PRO 129 OK 99 99 100 100 4.9-4.9 4347/3.0=97, 4349/3.0=97...(36) Violated in 0 structures by 0.00 A. Peak 10375 from cnoeabs.peaks (8.72, 3.92, 50.80 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 10376 from cnoeabs.peaks (8.17, 3.92, 50.80 ppm; 6.25 A): 1 out of 1 assignment used, quality = 0.95: H GLU 131 + HD2 PRO 129 OK 95 96 100 100 4.3-5.9 10357/10275=78...(7) Violated in 0 structures by 0.00 A. Peak 10377 from cnoeabs.peaks (7.73, 3.92, 50.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H LEU 132 + HD2 PRO 129 OK 100 100 100 100 5.6-6.0 10403/3.6=98...(7) HD21 ASN 128 + HD2 PRO 129 OK 95 95 100 100 4.2-6.1 3.4/10275=99...(37) Violated in 0 structures by 0.00 A. Peak 10379 from cnoeabs.peaks (8.69, 2.26, 27.79 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: H ASN 130 + HG3 PRO 129 OK 100 100 100 100 2.3-2.7 7620=100, 7617/2.3=94...(9) Violated in 0 structures by 0.00 A. Peak 10380 from cnoeabs.peaks (2.81, 2.17, 27.79 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.95: HB2 ASN 128 + HG2 PRO 129 OK 95 95 100 100 4.6-5.5 10274/2.3=92...(43) HB2 ASN 130 - HG2 PRO 129 far 9 95 10 - 5.5-7.0 HB3 ASN 139 - HB3 LYS 86 lone 6 64 55 18 5.4-7.1 ~10362=14, ~4197=3 HB2 ASN 139 - HB3 LYS 86 far 0 58 0 - 6.5-8.1 HB3 ASN 84 - HB3 LYS 86 far 0 32 0 - 7.5-8.6 Violated in 3 structures by 0.03 A. Peak 10381 from cnoeabs.peaks (2.97, 2.17, 27.79 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.95: HB3 ASN 128 + HG2 PRO 129 OK 95 95 100 100 4.3-5.3 9525/2.3=98...(38) HA VAL 82 - HB3 LYS 86 far 0 61 0 - 6.6-7.0 HB2 PHE 106 - HB3 LYS 86 far 0 48 0 - 7.9-10.9 HE2 LYS 85 - HB3 LYS 86 far 0 43 0 - 8.6-10.9 HE3 LYS 85 - HB3 LYS 86 far 0 34 0 - 8.6-11.0 Violated in 3 structures by 0.01 A. Peak 10382 from cnoeabs.peaks (2.82, 2.26, 27.79 ppm; 5.65 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 130 + HG3 PRO 129 OK 99 100 100 99 3.8-5.3 4417/7620=82...(6) HB2 ASN 128 + HG3 PRO 129 OK 60 60 100 100 4.0-5.1 1.8/9527=97, ~9525=86...(42) Violated in 0 structures by 0.00 A. Peak 10383 from cnoeabs.peaks (2.80, 2.08, 31.98 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.33: HB2 ASP 40 + HB3 LYS 36 OK 33 50 100 66 4.0-5.3 10817/4.5=25, ~6272=18...(10) HB2 ASN 128 - HB2 PRO 129 far 15 99 15 - 5.8-6.7 HB2 ASN 130 - HB2 PRO 129 far 8 85 10 - 5.2-6.2 HB3 ASP 41 - HB3 LYS 36 far 0 75 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 10385 from cnoeabs.peaks (8.32, 2.94, 37.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: H ASN 128 + HB3 ASN 130 OK 92 92 100 100 6.0-7.1 10393/7646=92...(7) Violated in 1 structures by 0.01 A. Peak 10389 from cnoeabs.peaks (8.05, 2.82, 37.39 ppm; 6.11 A increased from 5.75 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HB2 ASN 130 OK 98 98 100 100 5.7-6.2 7674/4418=94...(6) Violated in 1 structures by 0.00 A. Peak 10391 from cnoeabs.peaks (7.84, 4.14, 58.26 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: H ALA 135 + HA GLU 131 OK 99 99 100 100 4.5-4.8 7733/4574=96...(9) Violated in 0 structures by 0.00 A. Peak 10392 from cnoeabs.peaks (8.06, 4.14, 58.26 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.90: H GLN 133 + HA GLU 131 OK 90 90 100 100 4.5-4.8 3.2/7711=85, 7671/3.6=80...(11) Violated in 0 structures by 0.00 A. Peak 10394 from cnoeabs.peaks (8.30, 2.45, 30.00 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.99: H ASN 128 + HB3 GLU 131 OK 99 99 100 100 2.7-5.0 9500/1.8=94, 9499/2.9=73...(16) Violated in 1 structures by 0.02 A. Peak 10395 from cnoeabs.peaks (8.30, 2.27, 36.46 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.87: H ASN 128 + HG2 GLU 131 OK 87 87 100 100 2.3-4.8 9499=93, 10396/1.8=78...(16) H VAL 71 - HG3 GLU 75 far 0 72 0 - 6.5-6.8 H THR 99 - HG2 GLU 90 far 0 73 0 - 9.1-10.4 H VAL 71 - HG2 GLU 90 far 0 73 0 - 9.7-13.2 Violated in 4 structures by 0.05 A. Peak 10396 from cnoeabs.peaks (8.30, 2.44, 36.81 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.80: H ASN 128 + HG3 GLU 131 OK 80 100 80 100 2.3-5.4 9499/1.8=86, 9500/2.9=77...(18) Violated in 4 structures by 0.16 A. Peak 10400 from cnoeabs.peaks (7.00, 2.27, 36.81 ppm; 5.58 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 128 + HG2 GLU 131 OK 100 100 100 100 3.2-4.7 9511=98, 10401/1.8=90...(22) HD22 ASN 130 - HG2 GLU 131 far 0 100 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 10401 from cnoeabs.peaks (7.01, 2.44, 36.81 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: HD22 ASN 128 + HG3 GLU 131 OK 93 93 100 100 3.2-4.9 9511/1.8=73, 9512/2.9=56...(25) HD22 ASN 130 - HG3 GLU 131 far 0 93 0 - 8.7-9.3 Violated in 3 structures by 0.01 A. Peak 10402 from cnoeabs.peaks (4.59, 4.14, 58.26 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA PRO 129 + HA GLU 131 OK 96 96 100 100 6.8-7.0 10403/3.6=96...(5) HA ASN 130 + HA GLU 131 OK 73 73 100 100 4.8-4.8 2.9/9546=87, ~7628=86...(20) Violated in 0 structures by 0.00 A. Peak 10404 from cnoeabs.peaks (0.80, 2.09, 30.00 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 80 + HB2 GLU 131 OK 99 99 100 100 2.0-4.4 8759=73, 2.1/8752=55...(22) HG LEU 42 - HB VAL 53 far 0 61 0 - 5.0-7.2 QD1 LEU 79 - HB2 GLU 131 far 0 78 0 - 8.2-10.2 QD2 LEU 126 - HB2 GLU 131 far 0 95 0 - 9.3-11.3 Violated in 1 structures by 0.02 A. Peak 10405 from cnoeabs.peaks (0.89, 2.09, 30.00 ppm; 4.88 A): 2 out of 12 assignments used, quality = 1.00: QG2 VAL 80 + HB2 GLU 131 OK 100 100 100 100 2.4-4.5 8752=97, 2.1/10404=93...(26) QG1 VAL 53 + HB VAL 53 OK 62 62 100 100 2.1-2.1 2.1=100 HB3 LEU 42 - HB VAL 53 far 0 39 0 - 6.1-8.1 QG2 ILE 56 - HB VAL 53 far 0 34 0 - 6.4-7.5 QD1 ILE 101 - HB3 LYS 61 far 0 70 0 - 6.9-7.5 QG1 VAL 63 - HB3 LYS 61 far 0 67 0 - 7.3-7.6 QG2 ILE 101 - HB3 LYS 61 far 0 67 0 - 7.8-8.5 QD1 LEU 97 - HB3 LYS 61 far 0 64 0 - 8.5-8.8 QG2 ILE 136 - HB3 GLU 142 far 0 77 0 - 9.1-9.7 QG2 ILE 56 - HB3 LYS 61 far 0 38 0 - 9.4-10.4 QG1 VAL 63 - HB VAL 53 far 0 61 0 - 9.5-11.3 QG2 ILE 136 - HB2 GLU 131 far 0 96 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10406 from cnoeabs.peaks (1.47, 2.27, 36.81 ppm; 5.49 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 134 + HG2 GLU 131 OK 97 97 100 100 4.0-5.5 9639=96, 4574/4455=92...(8) HB2 LYS 76 + HG3 GLU 75 OK 59 63 95 100 5.5-6.1 ~8646=70, ~8646=65...(24) HG3 LYS 86 - HG3 GLU 142 far 0 87 0 - 7.3-10.5 QB ALA 134 - HG3 GLU 142 far 0 82 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 10407 from cnoeabs.peaks (0.78, 1.26, 40.13 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HB2 LEU 132 OK 100 100 100 100 5.3-5.8 ~8738=92, ~8738=91...(16) QG1 VAL 80 + HB2 LEU 132 OK 85 85 100 100 3.6-3.8 2.1/9593=100, ~9987=99...(43) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 3.8-4.2 ~10422=89, ~10299=86...(21) QG2 VAL 73 - HB2 LEU 132 far 0 78 0 - 8.7-9.1 QG2 THR 74 - HB2 LEU 132 far 0 99 0 - 9.1-9.6 QD2 LEU 126 - HB2 LEU 132 far 0 95 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.77, 1.92, 40.13 ppm; 6.20 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 136 + HB3 LEU 132 OK 97 97 100 100 3.9-4.1 10340/1.8=95...(19) QD1 LEU 79 + HB3 LEU 132 OK 84 93 90 100 6.4-6.9 ~8738=83, ~8738=82...(17) QG1 VAL 80 + HB3 LEU 132 OK 60 60 100 100 4.3-4.7 2.1/9947=100, ~8754=97...(41) Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (7.85, 0.40, 25.33 ppm; 6.38 A increased from 5.67 A): 1 out of 3 assignments used, quality = 1.00: H ALA 135 + QD2 LEU 132 OK 100 100 100 100 6.0-6.1 9631/2.1=100...(22) H THR 110 - QD2 LEU 132 far 0 60 0 - 7.1-8.0 H TYR 119 - QD2 LEU 132 far 0 100 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 10410 from cnoeabs.peaks (8.19, 0.40, 25.33 ppm; 5.99 A increased from 5.32 A): 2 out of 3 assignments used, quality = 1.00: H GLU 131 + QD2 LEU 132 OK 100 100 100 100 5.8-6.2 7659/7669=94...(6) H ILE 136 + QD2 LEU 132 OK 63 63 100 100 5.7-5.9 4.8/9595=87, 3.7/9599=77...(16) H ARG 124 - QD2 LEU 132 far 0 73 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 10411 from cnoeabs.peaks (7.86, 0.59, 23.59 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: H ALA 135 + QD1 LEU 132 OK 99 99 100 100 3.8-4.3 4587/9628=89...(22) H TYR 119 - QD1 LEU 132 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 10412 from cnoeabs.peaks (8.04, 0.59, 23.59 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QD1 LEU 132 OK 99 99 100 100 3.7-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 10413 from cnoeabs.peaks (8.21, 0.59, 23.59 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: H ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.6-3.9 7745/9628=80...(18) H GLY 125 - QD1 LEU 132 far 0 93 0 - 9.4-11.9 H THR 74 - QD1 LEU 132 far 0 99 0 - 9.6-9.9 H ARG 141 - QD1 LEU 132 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 10414 from cnoeabs.peaks (8.48, 0.59, 23.59 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.93: H VAL 80 + QD1 LEU 132 OK 93 93 100 100 3.1-3.6 2.8/9945=89, 4.0/9600=88...(14) H ASP 137 - QD1 LEU 132 poor 12 60 20 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 10415 from cnoeabs.peaks (7.14, 0.59, 23.59 ppm; 6.34 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 117 + QD1 LEU 132 OK 100 100 100 100 3.8-5.0 4732/2.1=97...(14) QD PHE 106 - QD1 LEU 132 far 0 99 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 10416 from cnoeabs.peaks (6.55, 0.59, 23.59 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 117 + QD1 LEU 132 OK 92 92 100 100 3.2-4.5 4733=90, 9571/2.1=83...(10) HZ3 TRP 88 - QD1 LEU 132 far 0 83 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 10417 from cnoeabs.peaks (8.17, 1.26, 40.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: H GLU 131 + HB2 LEU 132 OK 96 96 100 100 5.1-5.4 4.5/7666=98, 9549/1.8=93...(8) H SER 138 - HB2 LEU 132 far 0 65 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10418 from cnoeabs.peaks (8.19, 4.08, 57.69 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: H GLU 131 + HA LEU 132 OK 100 100 100 100 5.2-5.3 7659/2.8=98, 9549/2.9=73...(8) H ILE 136 + HA LEU 132 OK 63 63 100 100 4.5-4.7 3.7/4586=86, 3.1/7728=83...(11) Violated in 0 structures by 0.00 A. Peak 10419 from cnoeabs.peaks (4.00, 0.40, 25.33 ppm; 4.59 A): 1 out of 6 assignments used, quality = 1.00: HA MET 113 + QD2 LEU 132 OK 100 100 100 100 3.6-4.4 3723/9330=70...(17) HB3 SER 127 - QD2 LEU 132 far 0 97 0 - 5.2-7.7 HA LYS 114 - QD2 LEU 132 far 0 100 0 - 6.0-7.1 HA GLU 81 - QD2 LEU 132 far 0 73 0 - 8.5-9.0 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.7-10.1 HA GLU 122 - QD2 LEU 132 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 10420 from cnoeabs.peaks (0.76, 0.59, 23.59 ppm; 2.75 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + QD1 LEU 132 OK 99 99 100 100 1.6-1.6 9685=97, 9688/2.1=48...(26) QD1 LEU 79 + QD1 LEU 132 OK 71 87 90 91 2.9-3.4 ~8738=23, ~8738=22...(27) QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 6.2-6.5 QG2 THR 74 - QD1 LEU 132 far 0 83 0 - 7.7-8.0 QD1 LEU 108 - QD1 LEU 132 far 0 89 0 - 8.1-8.7 QD2 LEU 126 - QD1 LEU 132 far 0 65 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 10421 from cnoeabs.peaks (1.52, 0.59, 23.59 ppm; 3.24 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 135 + QD1 LEU 132 OK 100 100 100 100 2.6-3.0 9628=100, 10317/10004=57...(23) HB3 LEU 79 + QD1 LEU 132 OK 58 63 95 97 3.0-3.9 9599/2.1=28...(24) HG3 LYS 85 - QD1 LEU 132 far 0 100 0 - 8.5-8.9 HD3 LYS 114 - QD1 LEU 132 far 0 57 0 - 8.7-10.3 HG3 LYS 76 - QD1 LEU 132 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10422 from cnoeabs.peaks (1.65, 0.59, 23.59 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: HG13 ILE 136 + QD1 LEU 132 OK 99 99 100 100 3.1-3.4 2.1/9685=87, 9684=70...(25) HG2 ARG 140 - QD1 LEU 132 far 0 99 0 - 7.7-8.0 HB2 LYS 114 - QD1 LEU 132 far 0 100 0 - 8.4-9.7 HG2 ARG 124 - QD1 LEU 132 far 0 90 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10423 from cnoeabs.peaks (1.77, 0.59, 23.59 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.90: HB ILE 83 + QD1 LEU 132 OK 90 90 100 100 3.6-4.0 3.2/10004=91...(16) HG3 ARG 140 - QD1 LEU 132 far 0 60 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10424 from cnoeabs.peaks (2.19, 0.40, 25.33 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 MET 113 + QD2 LEU 132 OK 99 99 100 100 3.5-4.6 3724/9330=99...(18) HG2 PRO 129 - QD2 LEU 132 far 15 97 15 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 10426 from cnoeabs.peaks (1.90, 2.42, 33.16 ppm; 4.11 A increased from 3.46 A): 3 out of 10 assignments used, quality = 0.99: HB ILE 136 + HG3 GLN 133 OK 97 97 100 99 4.1-4.2 2.5/10306=65...(15) HB3 LYS 48 + HG3 GLN 47 OK 62 62 100 99 2.6-4.0 2.9/10305=65...(22) HB3 LYS 48 + HG2 GLN 47 OK 31 62 50 99 3.4-5.4 ~10305=43, ~9822=36...(24) HB ILE 136 - HG2 GLN 133 far 0 97 0 - 5.5-5.7 HB3 LEU 132 - HG3 GLN 133 far 0 78 0 - 5.9-6.9 HB3 LEU 132 - HG2 GLN 133 far 0 78 0 - 6.5-7.0 HB2 ARG 140 - HG3 GLN 133 far 0 71 0 - 7.5-9.1 HB3 ARG 140 - HG3 GLN 133 far 0 97 0 - 8.7-10.0 HB2 ARG 140 - HG2 GLN 133 far 0 71 0 - 9.0-10.2 HB3 ARG 141 - HG3 GLN 133 far 0 93 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 10427 from cnoeabs.peaks (1.62, 2.42, 33.16 ppm; 5.38 A increased from 4.78 A): 4 out of 9 assignments used, quality = 0.94: HG3 LYS 48 + HG3 GLN 47 OK 72 72 100 100 2.9-5.4 1.8/10305=100, ~11664=42...(19) HG3 LYS 48 + HG2 GLN 47 OK 47 72 65 100 3.7-6.7 ~10305=84, ~9822=74...(21) HG13 ILE 136 + HG3 GLN 133 OK 39 60 65 100 5.3-6.5 2.1/10306=96...(12) HG3 ARG 49 + HG3 GLN 47 OK 30 95 55 58 5.2-8.5 8183/4.9=22...(7) HG3 ARG 49 - HG2 GLN 47 far 0 95 0 - 6.0-9.7 HG2 ARG 140 - HG3 GLN 133 far 0 57 0 - 6.7-7.7 HG13 ILE 136 - HG2 GLN 133 far 0 60 0 - 7.0-7.7 HG2 ARG 140 - HG2 GLN 133 far 0 57 0 - 8.2-8.8 HG2 ARG 141 - HG3 GLN 133 far 0 87 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 10428 from cnoeabs.peaks (1.46, 2.42, 33.16 ppm; 5.38 A increased from 4.31 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 48 + HG3 GLN 47 OK 90 90 100 100 3.8-5.4 9822=88, 1.8/10304=72...(20) QB ALA 134 + HG2 GLN 133 OK 89 89 100 100 5.2-6.0 9638/2.9=73, ~4566=71...(22) HG2 LYS 48 + HG2 GLN 47 OK 72 90 80 100 4.4-6.9 9822/1.8=84, ~10304=59...(20) QB ALA 134 + HG3 GLN 133 OK 31 89 35 100 4.6-6.2 2.9/4566=93, 9638/2.9=73...(20) Violated in 0 structures by 0.00 A. Peak 10429 from cnoeabs.peaks (0.76, 2.42, 33.16 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 136 + HG3 GLN 133 OK 100 100 100 100 3.8-4.2 9671=100, 9666/4.0=69...(19) QD1 ILE 136 - HG2 GLN 133 far 10 100 10 - 5.0-5.2 QD1 LEU 79 - HG3 GLN 133 far 0 76 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 10431 from cnoeabs.peaks (1.38, 3.83, 58.15 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 132 + HA GLN 133 OK 100 100 100 100 2.8-3.2 9688/9666=86...(14) HB2 ARG 109 - HA GLN 133 far 0 100 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 10433 from cnoeabs.peaks (8.22, 2.42, 33.16 ppm; 5.70 A increased from 5.07 A): 1 out of 3 assignments used, quality = 1.00: H ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.8-5.5 4635/9671=87...(20) H ILE 136 - HG2 GLN 133 far 0 100 0 - 6.4-6.6 H ARG 141 - HG3 GLN 133 far 0 81 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 10434 from cnoeabs.peaks (8.21, 2.14, 27.86 ppm; 5.63 A increased from 5.00 A): 3 out of 4 assignments used, quality = 1.00: H ILE 136 + HB2 GLN 133 OK 100 100 100 100 5.6-5.8 7740/3.0=95, 7725/4.5=73...(14) H ILE 136 + HB3 GLN 133 OK 100 100 100 100 5.3-5.6 7740/3.0=95, 7725/4.5=73...(14) H GLU 131 + HB3 GLN 133 OK 31 63 65 77 5.7-6.3 7675/4.0=44, 3.6/4415=40 H GLU 131 - HB2 GLN 133 poor 18 63 40 70 6.0-6.9 7675/4.0=44, 3.6/4415=40 Violated in 0 structures by 0.00 A. Peak 10438 from cnoeabs.peaks (8.68, 2.42, 33.16 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: H VAL 53 - HG2 GLN 47 far 0 94 0 - 6.3-7.2 H VAL 53 - HG3 GLN 47 far 0 94 0 - 6.3-7.3 H ASN 130 - HG2 GLN 133 far 0 99 0 - 8.0-8.5 H ASN 130 - HG3 GLN 133 far 0 99 0 - 8.5-9.1 Violated in 20 structures by 0.81 A. Peak 10439 from cnoeabs.peaks (3.96, 2.42, 33.16 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 48 + HG3 GLN 47 OK 97 98 100 100 3.1-3.7 3.8/10305=51, 9821=46...(26) HA LYS 48 + HG2 GLN 47 OK 87 98 90 99 3.2-5.0 9821=43, 9821/1.8=37...(25) Violated in 0 structures by 0.00 A. Peak 10442 from cnoeabs.peaks (0.41, 1.52, 18.21 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 132 + QB ALA 135 OK 95 95 100 100 5.0-5.2 2.1/9628=100...(18) QG2 VAL 82 - QB ALA 135 far 0 97 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 10443 from cnoeabs.peaks (0.68, 1.52, 18.21 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 83 + QB ALA 135 OK 100 100 100 100 2.1-2.6 10002=73, 2541/10017=68...(23) QD1 LEU 87 - QB ALA 135 far 0 57 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 10444 from cnoeabs.peaks (0.87, 1.52, 18.21 ppm; 2.73 A): 2 out of 3 assignments used, quality = 0.93: QG2 ILE 83 + QB ALA 135 OK 88 89 100 100 2.0-2.4 10017=79, 2.1/9643=42...(23) QG2 VAL 80 + QB ALA 135 OK 42 81 55 96 3.2-3.5 2.1/9627=59...(17) QG2 ILE 136 - QB ALA 135 far 0 97 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 10445 from cnoeabs.peaks (6.64, 4.26, 54.53 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 84 + HA ALA 135 OK 99 99 100 100 3.0-4.0 8848/2.1=96, 8841=96...(7) Violated in 0 structures by 0.00 A. Peak 10446 from cnoeabs.peaks (6.96, 4.26, 54.53 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.93: HD21 ASN 139 + HA ALA 135 OK 93 93 100 100 4.2-4.5 9732/2.1=79, ~9735=72...(9) Violated in 0 structures by 0.00 A. Peak 10447 from cnoeabs.peaks (8.05, 4.21, 54.36 ppm; 5.64 A increased from 4.52 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HA ALA 134 OK 98 98 100 100 5.4-5.5 7714/2.8=98, 9660/2.1=96...(13) Violated in 0 structures by 0.00 A. Peak 10448 from cnoeabs.peaks (8.15, 4.21, 54.36 ppm; 4.40 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.96: H SER 138 + HA ALA 134 OK 96 97 100 100 4.2-4.4 3.2/4571=71...(9) H GLU 131 - HA ALA 134 far 0 63 0 - 7.5-7.7 Violated in 3 structures by 0.00 A. Peak 10450 from cnoeabs.peaks (8.45, 1.52, 18.21 ppm; 4.89 A increased from 4.35 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + QB ALA 135 OK 100 100 100 100 4.6-4.6 7759/7745=93...(19) Violated in 0 structures by 0.00 A. Peak 10451 from cnoeabs.peaks (8.04, 1.52, 18.21 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: H GLN 133 + QB ALA 135 OK 100 100 100 100 4.8-5.0 3.6/4586=88...(15) Violated in 0 structures by 0.00 A. Peak 10452 from cnoeabs.peaks (8.89, 1.52, 18.21 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + QB ALA 135 OK 100 100 100 100 2.9-3.4 6924/9643=75...(16) H MET 113 - QB ALA 135 far 0 78 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 10453 from cnoeabs.peaks (7.80, 0.76, 13.00 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 133 + QD1 ILE 136 OK 98 98 100 100 2.8-4.6 9608=93, 1.7/9664=84...(16) H THR 110 - QD1 ILE 136 far 0 65 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 10454 from cnoeabs.peaks (7.91, 0.76, 13.00 ppm; 5.81 A increased from 4.89 A): 3 out of 3 assignments used, quality = 1.00: H ILE 83 + QD1 ILE 136 OK 96 98 100 98 5.5-5.7 4.0/10759=88...(5) HD22 ASN 139 + QD1 ILE 136 OK 89 95 95 99 5.5-6.5 9735/9689=77...(7) H ASN 139 + QD1 ILE 136 OK 87 87 100 100 5.8-5.9 7787/4597=73...(10) Violated in 0 structures by 0.00 A. Peak 10455 from cnoeabs.peaks (8.06, 0.76, 13.00 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.90: H GLN 133 + QD1 ILE 136 OK 90 90 100 100 3.3-3.5 2.8/9666=97, 4.6/9685=77...(31) Violated in 0 structures by 0.00 A. Peak 10456 from cnoeabs.peaks (7.80, 0.88, 16.73 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 133 + QG2 ILE 136 OK 96 96 100 100 3.2-3.7 9607=93, 1.7/9665=85...(11) H THR 110 - QG2 ILE 136 far 0 73 0 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 10457 from cnoeabs.peaks (8.00, 0.88, 16.73 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: H ARG 140 + QG2 ILE 136 OK 100 100 100 100 3.7-4.1 9738=93, 7814/9679=75...(19) H ARG 145 - QG2 ILE 136 far 0 98 0 - 7.1-16.0 Violated in 0 structures by 0.00 A. Peak 10458 from cnoeabs.peaks (7.81, 1.91, 37.90 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.78: HE22 GLN 133 + HB ILE 136 OK 78 78 100 100 2.2-3.9 10456/2.1=87, ~9665=76...(13) H THR 110 - HB ILE 136 far 0 93 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 10459 from cnoeabs.peaks (9.46, 1.91, 37.90 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10461 from cnoeabs.peaks (4.47, 1.65, 28.66 ppm; 5.40 A): 2 out of 5 assignments used, quality = 0.82: HA SER 44 + HD2 LYS 48 OK 76 79 100 96 4.4-5.4 6430/6.0=45, ~11499=36...(13) HA SER 44 + HD3 LYS 48 OK 26 54 50 96 4.2-6.7 6430/6.0=45, ~11499=36...(13) HA ASP 137 - HG13 ILE 136 far 0 100 0 - 6.5-6.6 HA ASP 41 - HD2 LYS 48 far 0 76 0 - 7.3-9.4 HA ASP 41 - HD3 LYS 48 far 0 52 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 10462 from cnoeabs.peaks (2.80, 0.88, 16.73 ppm; 5.06 A): 2 out of 5 assignments used, quality = 1.00: HB3 ASN 139 + QG2 ILE 136 OK 100 100 100 100 4.7-5.0 4695/4612=71...(19) HB2 ASN 139 + QG2 ILE 136 OK 87 87 100 100 3.4-3.8 4601/4612=85...(18) HB3 ASN 84 - QG2 ILE 136 far 0 73 0 - 8.1-9.8 HG3 GLN 111 - QG2 ILE 136 far 0 71 0 - 9.2-11.1 HE3 LYS 114 - QG2 ILE 136 far 0 92 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 10463 from cnoeabs.peaks (3.23, 0.88, 16.73 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 140 + QG2 ILE 136 OK 95 97 100 98 2.6-4.4 2.9/11574=57...(10) HD2 ARG 140 + QG2 ILE 136 OK 88 100 90 98 2.6-4.8 2.9/11574=57...(10) HD2 ARG 141 - QG2 ILE 136 far 0 71 0 - 6.8-9.2 HD3 ARG 141 - QG2 ILE 136 far 0 81 0 - 7.0-9.7 HB3 TYR 117 - QG2 ILE 136 far 0 98 0 - 8.7-10.3 HB2 TYR 112 - QG2 ILE 136 far 0 68 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10465 from cnoeabs.peaks (1.53, 0.99, 28.66 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 135 + HG12 ILE 136 OK 98 98 100 100 3.6-3.8 9689/2.1=97, 11611=97...(15) HB3 LEU 79 - HG12 ILE 136 far 0 87 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 10466 from cnoeabs.peaks (1.99, 0.76, 13.00 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: QE MET 113 + QD1 ILE 136 OK 100 100 100 100 2.1-2.8 9331=94, 9332/3.0=39...(15) HB2 GLN 111 - QD1 ILE 136 far 0 99 0 - 9.8-10.5 QE MET 59 - QD1 ILE 136 far 0 100 0 - 10.0-10.9 Violated in 4 structures by 0.01 A. Peak 10467 from cnoeabs.peaks (1.26, 0.76, 13.00 ppm; 4.13 A increased from 3.89 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 3.8-4.2 3.2/9685=81, 3.0/9688=78...(20) Violated in 2 structures by 0.00 A. Peak 10468 from cnoeabs.peaks (1.68, 4.26, 60.42 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HG3 ARG 141 + HA SER 138 OK 99 100 100 100 3.2-4.6 2.8/9717=83...(14) HG2 ARG 140 - HA SER 138 far 0 73 0 - 5.7-6.4 HD2 LYS 86 - HA SER 138 far 0 78 0 - 7.9-9.1 HG13 ILE 136 - HA SER 138 far 0 71 0 - 9.6-9.7 Violated in 1 structures by 0.00 A. Peak 10469 from cnoeabs.peaks (1.81, 4.26, 60.42 ppm; 4.79 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.98: HB2 ARG 141 + HA SER 138 OK 98 98 100 100 3.9-4.7 1.8/9717=98...(10) HD3 LYS 86 - HA SER 138 far 0 93 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 10470 from cnoeabs.peaks (2.77, 4.26, 60.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.73: HB3 ASP 137 + HA SER 138 OK 73 73 100 99 4.1-5.1 7779/2.9=65, 9719/3.0=59...(9) HB3 ASN 84 - HA SER 138 far 0 97 0 - 7.5-9.6 Violated in 1 structures by 0.02 A. Peak 10472 from cnoeabs.peaks (4.46, 4.26, 60.42 ppm; 4.93 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 137 + HA SER 138 OK 99 99 100 100 4.8-4.8 4.9=100 HA ASN 84 - HA SER 138 far 0 78 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 10473 from cnoeabs.peaks (3.70, 4.01, 62.85 ppm; 4.74 A increased from 3.99 A): 2 out of 5 assignments used, quality = 0.85: HA ILE 136 + HB3 SER 138 OK 71 77 95 97 5.0-5.7 7775/4.0=54, 7787/4.7=54...(10) HA THR 107 + HB2 SER 103 OK 47 69 100 68 4.1-4.7 3.0/7258=38, 3448=30...(4) HA ILE 136 - HB2 SER 138 far 0 77 0 - 5.8-6.7 HA LEU 108 - HB2 SER 103 far 0 53 0 - 8.0-8.6 HA LEU 108 - HA VAL 63 far 0 54 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10476 from cnoeabs.peaks (3.70, 4.46, 56.38 ppm; 4.99 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + HA ASP 137 OK 100 100 100 100 4.8-4.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 10480 from cnoeabs.peaks (8.45, 4.26, 60.42 ppm; 5.45 A increased from 4.59 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + HA SER 138 OK 100 100 100 100 5.2-5.3 7776/2.9=99...(11) Violated in 0 structures by 0.00 A. Peak 10481 from cnoeabs.peaks (8.44, 4.00, 62.89 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.97: H ASP 137 + HB3 SER 138 OK 97 97 100 100 4.4-4.7 10475=96, 7776/4.0=75...(17) H ASP 137 - HB2 SER 138 far 0 97 0 - 5.8-6.1 Violated in 1 structures by 0.00 A. Peak 10482 from cnoeabs.peaks (6.95, 4.00, 62.89 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: HD21 ASN 139 + HB2 SER 138 OK 100 100 100 100 2.5-4.8 7802/10486=77...(12) HD21 ASN 139 + HB3 SER 138 OK 100 100 100 100 2.9-4.8 10492/4.0=65...(12) Violated in 0 structures by 0.00 A. Peak 10485 from cnoeabs.peaks (4.64, 4.26, 60.42 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA SER 138 OK 97 97 100 100 4.7-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 10486 from cnoeabs.peaks (4.65, 4.00, 62.89 ppm; 4.13 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.94: HA ASN 139 + HB2 SER 138 OK 94 100 95 99 4.0-4.8 10355=85, 3.0/7793=35...(13) HA ASN 139 - HB3 SER 138 far 0 100 0 - 5.0-5.6 HG1 THR 110 - HB2 SER 103 far 0 48 0 - 5.6-9.1 Violated in 1 structures by 0.04 A. Peak 10487 from cnoeabs.peaks (4.27, 2.83, 39.41 ppm; 4.65 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.79: HA ARG 140 + HB2 ASN 139 OK 79 79 100 100 4.4-4.5 10497=57, 2.9/7819=45...(16) HA THR 18 - HB3 ASN 54 far 4 71 5 - 4.9-19.5 HA SER 138 - HB2 ASN 139 far 0 79 0 - 5.8-5.8 HA ALA 135 - HB2 ASN 139 far 0 77 0 - 6.1-6.5 HA GLU 142 - HB2 ASN 139 far 0 57 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 10488 from cnoeabs.peaks (7.36, 2.82, 39.01 ppm; 6.53 A): 2 out of 4 assignments used, quality = 0.90: QD PHE 43 + HB2 ASP 40 OK 70 73 100 95 4.1-5.0 ~875=64, ~875=50...(7) H ASP 41 + HB2 ASP 40 OK 68 68 100 100 3.5-3.8 4.4=100 H ARG 109 - HB3 ASN 139 far 0 47 0 - 8.4-9.5 H ARG 109 - HB2 ASN 139 far 0 87 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 10490 from cnoeabs.peaks (8.17, 2.82, 39.01 ppm; 5.03 A increased from 4.73 A): 1 out of 6 assignments used, quality = 0.74: H SER 138 + HB2 ASN 139 OK 74 76 100 97 4.6-4.8 7790/4.0=63...(10) H GLU 142 - HB3 ASN 139 poor 19 38 50 - 5.2-5.9 H GLU 142 - HB2 ASN 139 far 4 73 5 - 5.6-6.2 H SER 138 - HB3 ASN 139 far 0 39 0 - 6.1-6.2 H THR 107 - HB3 ASN 139 far 0 50 0 - 8.9-10.0 H THR 107 - HB2 ASN 139 far 0 90 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 10493 from cnoeabs.peaks (1.73, 2.80, 39.01 ppm; 5.14 A): 2 out of 8 assignments used, quality = 0.88: HG3 ARG 140 + HB3 ASN 139 OK 73 98 75 99 4.4-6.0 7827/4.6=72, ~10365=59...(11) HG3 ARG 140 + HB2 ASN 139 OK 57 58 100 99 3.7-5.0 7827/4.6=72...(9) HB3 ARG 144 - HB3 ASN 139 far 10 100 10 - 4.2-14.3 HB3 ARG 144 - HB2 ASN 139 far 3 61 5 - 5.2-15.5 HB ILE 83 - HB2 ASN 139 far 0 41 0 - 6.1-6.5 HB3 ARG 109 - HB2 ASN 139 far 0 58 0 - 6.2-7.3 HB3 ARG 109 - HB3 ASN 139 far 0 98 0 - 6.4-7.6 HB ILE 83 - HB3 ASN 139 far 0 78 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 10494 from cnoeabs.peaks (1.89, 2.80, 39.01 ppm; 6.00 A): 3 out of 12 assignments used, quality = 1.00: HB3 ARG 140 + HB3 ASN 139 OK 100 100 100 100 6.3-6.5 4723/4.6=85, ~10487=72...(14) HB3 ARG 140 + HB2 ASN 139 OK 61 61 100 100 5.8-5.9 4723/4.6=85, ~10374=56...(11) HB ILE 136 + HB2 ASN 139 OK 41 41 100 100 5.6-5.8 2.1/10336=100...(17) HB3 ARG 141 - HB2 ASN 139 poor 15 61 25 - 6.4-6.9 HB2 LYS 86 - HB3 ASN 139 far 10 68 15 - 5.8-7.8 HB2 ARG 144 - HB3 ASN 139 far 9 87 10 - 4.7-13.9 HB2 ARG 144 - HB2 ASN 139 far 2 47 5 - 5.5-14.9 HB2 LYS 86 - HB2 ASN 139 far 0 35 0 - 6.9-8.8 HB3 ARG 141 - HB3 ASN 139 far 0 100 0 - 7.0-7.2 HG13 ILE 83 - HB2 ASN 139 far 0 38 0 - 7.0-7.7 HB ILE 136 - HB3 ASN 139 far 0 78 0 - 7.3-7.5 HG13 ILE 83 - HB3 ASN 139 far 0 73 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 10495 from cnoeabs.peaks (1.63, 2.80, 39.01 ppm; 5.14 A): 2 out of 10 assignments used, quality = 0.72: HG2 ARG 140 + HB3 ASN 139 OK 58 65 90 99 5.2-5.8 ~9741=55, 7826/4.6=47...(13) HG2 ARG 140 + HB2 ASN 139 OK 32 33 100 98 3.9-4.6 7826/4.6=47, 1.8/9741=43...(12) HG3 ARG 144 - HB3 ASN 139 far 5 97 5 - 5.5-14.4 HG13 ILE 136 - HB2 ASN 139 far 0 35 0 - 6.0-6.2 HG2 ARG 144 - HB3 ASN 139 far 0 71 0 - 6.3-13.8 HG3 ARG 144 - HB2 ASN 139 far 0 56 0 - 6.9-15.6 HG13 ILE 136 - HB3 ASN 139 far 0 68 0 - 7.4-7.7 HG2 ARG 144 - HB2 ASN 139 far 0 36 0 - 7.6-14.9 HG2 ARG 141 - HB2 ASN 139 far 0 43 0 - 8.2-9.3 HG2 ARG 141 - HB3 ASN 139 far 0 81 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 10496 from cnoeabs.peaks (0.88, 1.93, 30.10 ppm; 5.52 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.3-4.4 11016/2.9=89...(15) QG2 ILE 83 - HB2 ARG 140 far 0 71 0 - 6.2-7.0 QG2 VAL 80 - HB2 PRO 118 far 0 90 0 - 9.5-10.9 HB3 LEU 42 - HB2 PRO 118 far 0 91 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 10497 from cnoeabs.peaks (2.83, 4.28, 57.11 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 139 + HA ARG 140 OK 100 100 100 100 4.4-4.5 10487=99, 10365/4707=50...(15) HB3 ASN 139 + HA ARG 140 OK 73 73 100 99 4.4-4.5 1.8/10487=78...(16) Violated in 0 structures by 0.00 A. Peak 10498 from cnoeabs.peaks (4.46, 1.74, 27.04 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 137 + HG3 ARG 140 OK 99 99 100 100 2.0-4.3 9703=85, 7814/7827=67...(16) HA SER 103 - HG3 ARG 89 far 0 60 0 - 7.7-12.8 HA ASN 84 - HG3 ARG 140 far 0 78 0 - 9.6-10.4 HA SER 103 - HG3 ARG 140 far 0 95 0 - 9.7-14.1 Violated in 2 structures by 0.00 A. Peak 10499 from cnoeabs.peaks (4.46, 3.23, 43.40 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.75: HA ASP 137 + HD3 ARG 140 OK 51 65 80 99 2.6-5.2 9713=57, 9703/2.9=48...(15) HA ASP 137 + HD2 ARG 140 OK 48 89 55 99 2.4-5.1 9703/2.9=48, 4712/3.4=47...(15) HA SER 103 - HD3 ARG 89 far 0 100 0 - 7.4-12.1 HA SER 103 - HD2 ARG 89 far 0 80 0 - 9.0-12.7 Violated in 13 structures by 0.06 A. Peak 10502 from cnoeabs.peaks (3.94, 4.24, 56.73 ppm; 4.49 A increased from 3.99 A): 2 out of 4 assignments used, quality = 0.89: HA2 GLY 143 + HA GLU 142 OK 78 78 100 99 4.3-4.5 3.0/7865=77, 10518=69...(9) HA3 GLY 143 + HA GLU 142 OK 49 50 100 99 4.4-4.9 3.0/7865=77...(9) HA3 GLY 143 - HA ARG 141 far 3 65 5 - 4.9-7.6 HA2 GLY 143 - HA ARG 141 far 0 96 0 - 5.6-7.5 Violated in 0 structures by 0.00 A. Peak 10503 from cnoeabs.peaks (0.87, 3.22, 43.34 ppm; 4.40 A increased from 3.71 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 136 + HD2 ARG 140 OK 97 98 100 99 2.6-4.8 11016/2.9=67...(10) QG2 ILE 136 + HD3 ARG 140 OK 93 94 100 99 2.6-4.4 11016/2.9=67...(10) QG2 ILE 83 - HD2 ARG 140 far 0 87 0 - 6.4-8.2 QG2 ILE 83 - HD3 ARG 140 far 0 81 0 - 6.5-8.1 QD1 ILE 101 - HD3 ARG 89 far 0 81 0 - 6.7-10.0 QG2 ILE 136 - HD3 ARG 141 far 0 65 0 - 7.0-9.7 QG2 ILE 83 - HD3 ARG 141 far 0 53 0 - 7.5-10.7 QD1 LEU 97 - HD3 ARG 89 far 0 87 0 - 7.6-10.4 QG2 ILE 101 - HD3 ARG 89 far 0 85 0 - 7.9-11.1 QD2 LEU 97 - HD3 ARG 89 far 0 52 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 10504 from cnoeabs.peaks (0.76, 3.22, 43.34 ppm; 4.86 A): 0 out of 7 assignments used, quality = 0.00: QD1 ILE 136 - HD3 ARG 140 far 0 96 0 - 6.1-7.8 QD1 LEU 108 - HD3 ARG 89 far 0 79 0 - 6.1-7.7 QD1 ILE 136 - HD2 ARG 140 far 0 100 0 - 6.2-8.1 QD1 ILE 136 - HD3 ARG 141 far 0 68 0 - 8.5-11.6 QD1 LEU 72 - HD3 ARG 89 far 0 89 0 - 9.2-11.0 QD1 LEU 79 - HD2 ARG 140 far 0 81 0 - 9.7-12.6 QD1 LEU 79 - HD3 ARG 140 far 0 75 0 - 9.9-12.0 Violated in 20 structures by 0.82 A. Peak 10505 from cnoeabs.peaks (1.08, 1.68, 27.30 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.67: QD2 LEU 26 + HG LEU 26 OK 67 67 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 26 far 0 41 0 - 6.3-8.1 HG2 ARG 35 - HG LEU 26 far 0 64 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (4.64, 2.10, 29.77 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 139 + HB3 GLU 142 OK 100 100 100 100 4.5-5.0 10358=93, 10378/1.8=92...(4) Violated in 1 structures by 0.01 A. Peak 10508 from cnoeabs.peaks (4.65, 2.32, 36.46 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 139 + HG2 GLU 142 OK 100 100 100 100 2.2-4.9 10359=100, 10378/3.0=81...(5) Violated in 0 structures by 0.00 A. Peak 10510 from cnoeabs.peaks (8.01, 4.25, 56.56 ppm; 5.15 A increased from 4.34 A): 2 out of 6 assignments used, quality = 0.93: H ARG 144 + HA GLU 142 OK 76 83 95 97 3.3-6.4 4.6/7865=71...(3) H ARG 140 + HA ARG 141 OK 70 71 100 99 5.0-5.1 10509/3.6=66, ~7841=47...(17) H ARG 145 - HA ARG 141 far 9 86 10 - 4.8-12.5 H ARG 144 - HA ARG 141 lone 4 65 45 12 3.9-8.1 4.6/4837=6, 3.5/10375=4 H ARG 140 - HA GLU 142 far 0 89 0 - 6.8-7.1 H ARG 145 - HA GLU 142 far 0 100 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 10513 from cnoeabs.peaks (7.28, 1.87, 30.76 ppm; 5.72 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 106 - HB2 ARG 144 far 5 99 5 - 3.5-15.0 QE PHE 106 - HB3 ARG 141 far 0 55 0 - 9.0-11.8 Violated in 19 structures by 3.07 A. Peak 10514 from cnoeabs.peaks (6.93, 1.87, 30.76 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HD21 ASN 139 - HB3 ARG 141 far 0 39 0 - 5.8-8.0 HD21 ASN 139 - HB2 ARG 144 far 0 81 0 - 7.8-16.8 Violated in 20 structures by 1.81 A. Peak 10515 from cnoeabs.peaks (8.48, 3.93, 45.14 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10516 from cnoeabs.peaks (4.12, 4.36, 55.57 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 145 + HA ARG 144 OK 97 99 100 99 4.3-4.3 3.0/7887=93, ~7888=39...(7) Violated in 0 structures by 0.00 A. Peak 10517 from cnoeabs.peaks (3.92, 4.36, 55.57 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.94: HA2 GLY 143 + HA ARG 144 OK 94 95 100 100 4.4-4.7 7875/3.0=84...(10) Violated in 0 structures by 0.00 A. Peak 10518 from cnoeabs.peaks (4.26, 3.93, 45.14 ppm; 4.61 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.98: HA GLU 142 + HA2 GLY 143 OK 98 99 100 99 4.3-4.5 7865/7870=83, 10502=46...(9) HA ARG 141 - HA2 GLY 143 far 0 87 0 - 5.6-7.5 HA ARG 140 - HA2 GLY 143 far 0 81 0 - 5.6-8.3 HA SER 138 - HA2 GLY 143 far 0 98 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 10519 from cnoeabs.peaks (3.98, 4.36, 55.57 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.94: HA3 GLY 143 + HA ARG 144 OK 94 95 100 100 4.4-4.6 1.8/10381=78, ~7875=59...(11) HA PHE 106 - HA ARG 144 far 0 65 0 - 9.2-17.4 HB3 SER 103 - HA ARG 144 far 0 76 0 - 9.5-16.8 Violated in 1 structures by 0.00 A. Peak 10520 from cnoeabs.peaks (7.13, 1.57, 27.07 ppm; 6.09 A increased from 5.41 A): 1 out of 6 assignments used, quality = 0.60: QD PHE 106 + HG3 ARG 109 OK 60 81 100 74 5.7-6.5 3.7/10745=68, ~3546=10 QD PHE 106 - HG2 ARG 109 far 5 95 5 - 6.3-7.2 QD PHE 106 - HG3 ARG 145 far 0 100 0 - 6.9-18.8 QD PHE 106 - HG2 ARG 145 far 0 99 0 - 7.1-19.3 QD TYR 117 - HG2 ARG 109 far 0 88 0 - 7.2-9.0 QD TYR 117 - HG3 ARG 109 far 0 73 0 - 7.6-9.6 Violated in 1 structures by 0.02 A. Peak 10521 from cnoeabs.peaks (7.32, 4.13, 57.32 ppm; 5.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 10523 from cnoeabs.peaks (3.21, 4.13, 57.32 ppm; 4.87 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 144 - HA ARG 145 far 11 71 15 - 5.1-8.2 HD3 ARG 140 - HA ARG 145 far 10 99 10 - 3.7-18.1 HD2 ARG 140 - HA ARG 145 far 9 93 10 - 4.1-17.4 HD3 ARG 144 - HA ARG 145 far 8 83 10 - 4.9-8.3 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 7.2-15.4 HD2 ARG 141 - HA ARG 145 far 0 99 0 - 8.0-15.7 Violated in 16 structures by 0.98 A. Peak 10526 from cnoeabs.peaks (-1.14, 0.11, 19.31 ppm; 4.34 A increased from 3.85 A): 1 out of 1 assignment used, quality = 0.87: QG1 VAL 82 + QG1 VAL 73 OK 87 87 100 100 4.0-4.3 2.1/8585=97, 2.1/8590=81...(33) Violated in 0 structures by 0.00 A. Peak 10527 from cnoeabs.peaks (1.34, 3.62, 57.62 ppm; 5.25 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HA LYS 61 OK 100 100 100 100 5.0-5.0 8312=93, 8320/8279=69...(8) Violated in 0 structures by 0.00 A. Peak 10528 from cnoeabs.peaks (7.70, 1.26, 25.29 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.78: H GLN 62 + HG3 LYS 61 OK 56 57 100 98 4.4-5.6 3.3/6568=42, 3.5/1654=41...(16) H GLN 62 + HG2 LYS 61 OK 50 54 95 98 4.4-5.9 3.5/1653=41, 3.3/6567=40...(16) H SER 100 - HG3 LYS 61 far 0 63 0 - 9.4-12.1 H SER 100 - HG2 LYS 61 far 0 59 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 10529 from cnoeabs.peaks (1.33, 2.35, 32.00 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HB2 PRO 98 OK 100 100 100 100 4.1-4.5 8327/2.3=92, 9145/3.0=75...(12) Violated in 0 structures by 0.00 A. Peak 10534 from cnoeabs.peaks (2.04, 1.90, 37.21 ppm; 4.40 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HB ILE 101 OK 99 99 100 100 4.0-4.3 9180/3362=49, ~9175=42...(47) HG3 PRO 98 - HB ILE 101 far 0 85 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 10535 from cnoeabs.peaks (2.05, 0.88, 17.37 ppm; 3.55 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 98 - QG2 ILE 101 far 0 100 0 - 4.2-4.7 HB2 LEU 26 - QG2 ILE 56 far 0 29 0 - 4.6-5.7 HG3 PRO 98 - QG2 ILE 101 far 0 98 0 - 5.0-5.7 HB3 GLN 62 - QG2 ILE 56 far 0 34 0 - 6.6-7.4 HB3 LYS 61 - QG2 ILE 101 far 0 71 0 - 7.8-8.5 HB3 GLN 62 - QG2 ILE 101 far 0 83 0 - 9.1-9.7 HB3 LYS 61 - QG2 ILE 56 far 0 28 0 - 9.4-10.4 Violated in 20 structures by 0.48 A. Peak 10540 from cnoeabs.peaks (9.32, 0.89, 13.44 ppm; 6.53 A): 1 out of 1 assignment used, quality = 0.97: H ALA 60 + QD1 ILE 101 OK 97 97 100 100 3.3-4.3 2.9/10177=100, ~8316=83...(15) Violated in 0 structures by 0.00 A. Peak 10541 from cnoeabs.peaks (8.41, 0.89, 13.44 ppm; 5.94 A increased from 5.28 A): 2 out of 2 assignments used, quality = 0.99: H LYS 61 + QD1 ILE 101 OK 97 97 100 100 5.3-6.0 3.7/10177=99...(11) H SER 103 + QD1 ILE 101 OK 80 90 95 93 5.0-6.7 10188/3.1=38, 10188=34...(11) Violated in 0 structures by 0.00 A. Peak 10542 from cnoeabs.peaks (8.88, 0.89, 13.44 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10543 from cnoeabs.peaks (7.70, 0.89, 13.44 ppm; 5.78 A): 2 out of 3 assignments used, quality = 0.90: H SER 100 + QD1 ILE 101 OK 73 73 100 100 2.6-4.0 4.6/3360=78, 4.1/9165=55...(17) H GLN 62 + QD1 ILE 101 OK 62 68 100 91 5.4-5.9 8315/8319=60...(8) H PHE 106 - QD1 ILE 101 far 0 99 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 10544 from cnoeabs.peaks (7.97, 1.90, 37.21 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.65: H ALA 104 + HB ILE 101 OK 65 65 100 100 2.4-3.4 2.9/10176=100...(24) Violated in 0 structures by 0.00 A. Peak 10545 from cnoeabs.peaks (3.13, 1.19, 41.53 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.87: HA ALA 105 + HB3 LEU 108 OK 87 87 100 100 3.2-4.3 ~9221=90, 7296/7287=88...(14) HA LEU 79 - HB3 LEU 108 poor 12 100 35 36 7.0-7.9 10546/1.8=22...(3) HD2 ARG 109 - HB3 LEU 108 far 9 93 10 - 6.8-8.0 HB3 PHE 106 - HB3 LEU 108 lone 1 100 45 2 7.3-8.6 HA VAL 80 - HB3 LEU 108 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10546 from cnoeabs.peaks (3.13, 0.93, 41.53 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.80: HA ALA 105 + HB2 LEU 108 OK 73 73 100 100 4.7-5.1 ~9221=90, ~9221=87...(15) HA LEU 79 + HB2 LEU 108 OK 25 98 55 47 7.0-8.6 8794/8811=36...(3) HD2 ARG 109 - HB2 LEU 108 far 0 83 0 - 7.5-9.4 HB3 PHE 106 - HB2 LEU 108 far 0 97 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 10547 from cnoeabs.peaks (6.52, 0.93, 41.53 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: HZ3 TRP 88 + HB2 LEU 108 OK 100 100 100 100 2.5-3.8 9916/3511=81, ~9914=62...(19) Violated in 0 structures by 0.00 A. Peak 10548 from cnoeabs.peaks (6.40, 0.93, 41.53 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10549 from cnoeabs.peaks (7.35, 0.93, 41.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H ARG 109 + HB2 LEU 108 OK 100 100 100 100 3.6-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 10550 from cnoeabs.peaks (7.22, 1.19, 41.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: HE3 TRP 88 + HB3 LEU 108 OK 76 76 100 100 2.8-3.1 9914/3.2=100, ~10547=81...(15) Violated in 0 structures by 0.00 A. Peak 10551 from cnoeabs.peaks (6.51, 1.19, 41.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HZ3 TRP 88 + HB3 LEU 108 OK 97 97 100 100 2.8-3.7 10547/1.8=97, ~9914=84...(16) Violated in 0 structures by 0.00 A. Peak 10552 from cnoeabs.peaks (8.65, 0.73, 23.80 ppm; 5.53 A): 2 out of 2 assignments used, quality = 0.95: H THR 92 + QD2 LEU 108 OK 78 78 100 100 3.5-4.6 10553/2.1=76, ~10230=71...(16) H LEU 69 + QD2 LEU 108 OK 78 87 95 95 5.4-7.1 5.0/8477=74, 2.9/9257=49...(6) Violated in 0 structures by 0.00 A. Peak 10553 from cnoeabs.peaks (8.67, 0.75, 26.39 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: H THR 92 + QD1 LEU 108 OK 100 100 100 100 2.8-3.1 2.9/10167=67, 9012=59...(17) H THR 92 - QD1 LEU 72 far 0 88 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 10554 from cnoeabs.peaks (8.85, 3.61, 60.23 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.93: H MET 113 + HA ARG 109 OK 93 93 100 100 3.4-4.4 7373=79, 3.9/7354=78...(10) Violated in 0 structures by 0.00 A. Peak 10555 from cnoeabs.peaks (9.54, 3.61, 60.23 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + HA ARG 109 OK 100 100 100 100 2.9-3.8 2.8/9267=100...(24) Violated in 0 structures by 0.00 A. Peak 10556 from cnoeabs.peaks (9.53, 1.72, 29.64 ppm; 6.73 A): 1 out of 3 assignments used, quality = 0.97: HE1 TRP 88 + HB3 ARG 109 OK 97 97 100 100 1.9-3.7 8920/2.8=94...(29) HE1 TRP 88 - HB3 GLU 81 far 0 59 0 - 8.5-9.1 HE1 TRP 88 - HB2 GLU 81 far 0 35 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10560 from cnoeabs.peaks (6.94, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 112 + HB3 TYR 112 OK 98 98 100 100 2.4-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 10561 from cnoeabs.peaks (6.46, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.63: HH2 TRP 88 + HB3 TYR 112 OK 63 65 100 97 2.4-3.1 10559/7367=83...(5) Violated in 0 structures by 0.00 A. Peak 10563 from cnoeabs.peaks (4.01, 1.99, 17.69 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.99: HB THR 107 + QE MET 59 OK 99 99 100 100 1.8-3.1 9249=99, 2.1/10406=92...(20) HB2 SER 103 - QE MET 59 far 0 100 0 - 5.2-7.3 HA LEU 69 - QE MET 59 far 0 95 0 - 5.9-7.8 HA VAL 63 - QE MET 59 far 0 92 0 - 6.4-7.8 HB3 SER 100 - QE MET 59 far 0 100 0 - 8.2-10.2 HA MET 113 - QE MET 59 far 0 96 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10564 from cnoeabs.peaks (3.83, 1.99, 17.69 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 104 + QE MET 59 OK 99 99 100 100 1.9-3.9 10197=99, 2.1/9200=90...(15) HA LEU 66 - QE MET 59 far 0 97 0 - 5.7-8.1 HA THR 110 - QE MET 59 far 0 81 0 - 7.5-8.6 HB2 SER 100 - QE MET 59 far 0 100 0 - 8.1-9.7 HA MET 68 - QE MET 59 far 0 99 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 10565 from cnoeabs.peaks (1.62, 1.99, 17.69 ppm; 4.01 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 108 + QE MET 59 OK 95 98 100 97 1.8-3.6 2.1/10408=46...(17) HB2 LEU 97 + QE MET 59 OK 95 97 100 98 2.9-4.6 3.2/9129=51...(24) HB3 LEU 64 + QE MET 59 OK 41 100 45 92 3.4-5.3 1843/10409=53...(15) HD3 LYS 61 - QE MET 59 far 0 76 0 - 8.0-11.4 HD2 LYS 61 - QE MET 59 far 0 76 0 - 9.3-11.5 HB2 LEU 79 - QE MET 59 far 0 81 0 - 9.8-11.9 HB2 LEU 87 - QE MET 59 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10566 from cnoeabs.peaks (1.30, 1.99, 17.69 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 104 + QE MET 59 OK 90 90 100 100 2.4-3.8 9200=85, 2.1/10402=69...(15) QG2 THR 102 - QE MET 59 far 0 60 0 - 5.8-9.0 HG12 ILE 58 - QE MET 59 far 0 96 0 - 8.0-9.3 HG13 ILE 58 - QE MET 59 far 0 99 0 - 8.9-9.9 HG12 ILE 83 - QE MET 59 far 0 99 0 - 9.0-10.0 Violated in 1 structures by 0.01 A. Peak 10567 from cnoeabs.peaks (1.22, 1.99, 17.69 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 107 + QE MET 59 OK 100 100 100 100 1.9-3.1 2.1/10401=76, 9251=52...(24) HG12 ILE 101 + QE MET 59 OK 53 95 60 94 3.1-5.3 10132=48, 2.1/10407=32...(20) HG12 ILE 56 - QE MET 59 far 0 89 0 - 8.5-11.6 HG13 ILE 56 - QE MET 59 far 0 87 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 10568 from cnoeabs.peaks (0.87, 1.99, 17.69 ppm; 3.18 A): 5 out of 8 assignments used, quality = 1.00: QD1 LEU 97 + QE MET 59 OK 96 99 100 97 1.7-2.4 9129=56, 9130/10097=33...(32) QD1 ILE 101 + QE MET 59 OK 89 95 100 94 2.2-3.5 2.1/10132=31, 9180=24...(28) QG2 ILE 101 + QE MET 59 OK 84 97 90 96 2.6-4.7 10181/9200=40...(25) QD1 LEU 64 + QE MET 59 OK 33 95 45 78 2.3-4.3 2.1/10409=38...(18) QD2 LEU 97 + QE MET 59 OK 27 68 45 89 2.9-4.2 2.1/9129=43, 8378/3.4=19...(19) QG2 ILE 56 - QE MET 59 far 0 99 0 - 5.7-7.3 QG2 ILE 83 - QE MET 59 far 0 89 0 - 8.6-9.5 QG2 ILE 136 - QE MET 59 far 0 97 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 10569 from cnoeabs.peaks (0.74, 1.99, 17.69 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 108 + QE MET 59 OK 96 97 100 98 2.4-3.5 9196/9200=64, 10232=36...(19) QD2 LEU 108 + QE MET 59 OK 95 99 100 96 1.6-2.3 10170=46, 2.1/10404=31...(17) QG2 VAL 73 - QE MET 59 far 0 85 0 - 5.8-7.3 QD2 LEU 72 - QE MET 59 far 0 71 0 - 7.4-9.0 QD2 LEU 87 - QE MET 59 far 0 65 0 - 7.8-10.8 QD1 LEU 72 - QE MET 59 far 0 81 0 - 8.7-9.8 QD1 LEU 87 - QE MET 59 far 0 63 0 - 9.9-11.0 QD1 ILE 136 - QE MET 59 far 0 83 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 10570 from cnoeabs.peaks (8.51, 1.99, 17.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H LEU 108 + QE MET 59 OK 100 100 100 100 2.3-3.2 4.4/10406=98...(12) H GLN 111 + QE MET 59 OK 74 87 100 85 4.9-6.1 4.7/3647=36...(8) Violated in 0 structures by 0.00 A. Peak 10572 from cnoeabs.peaks (8.96, 1.92, 35.50 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.99: H MET 59 + HB2 MET 59 OK 99 99 100 100 2.2-3.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 10573 from cnoeabs.peaks (8.97, 1.78, 35.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H MET 59 + HB3 MET 59 OK 100 100 100 100 2.3-3.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 10574 from cnoeabs.peaks (0.87, 2.38, 32.38 ppm; 3.46 A): 8 out of 12 assignments used, quality = 1.00: QD1 LEU 97 + HG2 MET 59 OK 95 97 100 99 1.7-4.0 9129/3.4=45, 2.1/8378=33...(35) QD1 LEU 97 + HG3 MET 59 OK 85 95 90 99 1.9-4.1 9129/3.4=45, 2.1/8378=32...(36) QD1 ILE 101 + HG3 MET 59 OK 72 89 85 96 1.9-4.3 9181=28, 8319/10576=21...(40) QG2 ILE 101 + HG3 MET 59 OK 62 93 70 95 2.5-5.2 10140/3.7=31...(31) QD2 LEU 97 + HG2 MET 59 OK 48 76 65 98 2.9-5.0 8378=47, 10131/3.0=37...(25) QD2 LEU 97 + HG3 MET 59 OK 47 74 65 98 2.4-5.4 8378=46, 10131/3.0=37...(25) QD1 ILE 101 + HG2 MET 59 OK 35 90 40 96 2.1-5.1 9181/1.8=26, 9181=21...(41) QG2 ILE 101 + HG2 MET 59 OK 32 95 35 95 3.5-5.4 10140/3.7=31...(33) QD1 LEU 64 - HG3 MET 59 far 5 96 5 - 3.9-6.4 QD1 LEU 64 - HG2 MET 59 far 0 97 0 - 4.2-5.7 QG2 ILE 56 - HG2 MET 59 far 0 100 0 - 4.7-7.7 QG2 ILE 56 - HG3 MET 59 far 0 99 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 10575 from cnoeabs.peaks (1.22, 2.38, 32.38 ppm; 4.60 A): 4 out of 7 assignments used, quality = 1.00: QG2 THR 107 + HG2 MET 59 OK 100 100 100 100 1.8-4.4 10406/3.4=50, 9253=49...(22) QG2 THR 107 + HG3 MET 59 OK 99 99 100 100 2.1-4.5 10406/3.4=50, 9253=49...(21) HG12 ILE 101 + HG3 MET 59 OK 92 97 95 100 2.3-5.4 10132/3.4=58...(31) HG12 ILE 101 + HG2 MET 59 OK 49 99 50 100 3.6-6.2 10132/3.4=58...(33) HG13 ILE 56 - HG2 MET 59 far 0 76 0 - 8.8-12.5 HG12 ILE 56 - HG2 MET 59 far 0 78 0 - 9.1-12.9 HG13 ILE 56 - HG3 MET 59 far 0 74 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 10576 from cnoeabs.peaks (1.35, 2.38, 32.38 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 60 + HG3 MET 59 OK 94 97 100 96 2.2-5.0 10411/3.7=42, 8328=40...(11) QB ALA 60 + HG2 MET 59 OK 66 99 70 96 3.3-5.4 10411/3.7=42...(11) Violated in 2 structures by 0.01 A. Peak 10577 from cnoeabs.peaks (3.75, 1.28, 26.45 ppm; 5.58 A): 4 out of 4 assignments used, quality = 1.00: HA3 GLY 15 + HG12 ILE 58 OK 100 100 100 100 3.0-6.1 8285/2.1=47, 8280/3.2=46...(18) HA3 GLY 15 + HG13 ILE 58 OK 99 99 100 100 2.0-4.6 8285/2.1=47, 8280/3.2=46...(19) HA2 GLY 15 + HG13 ILE 58 OK 99 99 100 100 2.2-5.9 8285/2.1=48, 8280/3.2=43...(19) HA2 GLY 15 + HG12 ILE 58 OK 65 100 65 100 2.0-7.5 8285/2.1=48, 8280/3.2=43...(18) Violated in 0 structures by 0.00 A. Peak 10578 from cnoeabs.peaks (7.74, 0.56, 11.03 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.99: H GLN 62 + QD1 ILE 58 OK 99 99 100 100 4.2-4.5 8337/3.1=92...(15) Violated in 0 structures by 0.00 A. Peak 10579 from cnoeabs.peaks (8.43, 0.56, 11.03 ppm; 5.44 A increased from 4.83 A): 2 out of 2 assignments used, quality = 1.00: H LYS 61 + QD1 ILE 58 OK 99 99 100 100 5.6-5.8 8295/3.1=96, 3.0/8286=71...(15) H GLY 15 + QD1 ILE 58 OK 67 68 100 99 2.5-5.7 4.2/8287=70, 3.0/8285=44...(13) Violated in 0 structures by 0.00 A. Peak 10580 from cnoeabs.peaks (8.29, 0.58, 16.80 ppm; 5.02 A increased from 4.72 A): 1 out of 4 assignments used, quality = 1.00: H LEU 64 + QG2 ILE 58 OK 100 100 100 100 4.6-4.8 3.6/8281=81, 9812/3.1=79...(7) H THR 18 - QG2 ILE 58 far 0 99 0 - 6.8-10.1 H GLN 25 - QG2 ILE 58 far 0 81 0 - 8.0-9.0 H THR 99 - QG2 ILE 58 far 0 87 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10581 from cnoeabs.peaks (8.44, 1.28, 26.45 ppm; 6.09 A): 3 out of 5 assignments used, quality = 0.98: H GLY 15 + HG13 ILE 58 OK 77 82 95 98 2.3-6.7 ~8285=37, ~8285=37...(14) H LYS 61 + HG13 ILE 58 OK 76 89 85 100 6.2-6.8 8295/3.2=88, ~8279=71...(17) H GLY 15 + HG12 ILE 58 OK 58 85 70 98 3.8-8.0 ~8285=37, ~8285=37...(13) H LYS 61 - HG12 ILE 58 far 0 92 0 - 6.8-7.2 H GLU 75 - HG LEU 87 far 0 27 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 10582 from cnoeabs.peaks (7.71, 1.70, 39.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: H GLN 62 + HB ILE 58 OK 78 78 100 100 4.9-5.2 ~8295=90, ~8322=89...(11) Violated in 0 structures by 0.00 A. Peak 10583 from cnoeabs.peaks (9.31, 0.58, 16.80 ppm; 5.58 A): 1 out of 1 assignment used, quality = 1.00: H ALA 60 + QG2 ILE 58 OK 100 100 100 100 4.2-4.5 3.6/8293=85, 4.5/1568=83...(6) Violated in 0 structures by 0.00 A. Peak 10584 from cnoeabs.peaks (6.88, 1.28, 26.45 ppm; 5.76 A): 2 out of 10 assignments used, quality = 0.97: HZ PHE 23 + HG12 ILE 58 OK 84 100 100 84 3.5-5.8 9813/2.1=75...(5) HZ PHE 23 + HG13 ILE 58 OK 84 99 100 85 3.9-5.9 9813/2.1=75...(5) HD2 HIS 14 - HG13 ILE 58 lone 1 89 45 2 2.5-10.5 HD2 HIS 14 - HG12 ILE 58 lone 0 92 30 2 3.4-12.1 HE21 GLN 25 - HG12 ILE 58 far 0 97 0 - 7.4-12.5 HE21 GLN 111 - HG12 ILE 58 far 0 100 0 - 8.3-9.7 HE21 GLN 25 - HG13 ILE 58 far 0 94 0 - 8.5-12.4 HE21 GLN 62 - HG13 ILE 58 far 0 68 0 - 9.2-11.3 HE21 GLN 62 - HG12 ILE 58 far 0 71 0 - 9.8-11.3 HE21 GLN 111 - HG13 ILE 58 far 0 99 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 10585 from cnoeabs.peaks (7.15, 1.65, 31.87 ppm; 5.47 A increased from 5.15 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 5.0-5.6 10422/1.8=87...(10) QD PHE 106 - HB2 PRO 57 far 0 89 0 - 8.7-9.8 Violated in 2 structures by 0.01 A. Peak 10586 from cnoeabs.peaks (8.01, 2.18, 31.87 ppm; 5.10 A): 3 out of 3 assignments used, quality = 0.97: H ILE 58 + HB3 PRO 57 OK 81 81 100 100 4.4-4.5 3.9=100 H GLN 47 + HB2 MET 46 OK 62 62 100 100 3.6-4.1 4.6=100 H THR 51 + HB2 MET 46 OK 60 90 85 79 3.7-6.0 8217/1084=66...(3) Violated in 0 structures by 0.00 A. Peak 10587 from cnoeabs.peaks (8.55, 2.18, 31.87 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.89: H MET 46 + HB2 MET 46 OK 83 83 100 100 2.3-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 36 83 100 43 5.3-5.8 9849/10500=17, ~3614=15...(5) H CYS 121 - HB2 MET 46 far 0 88 0 - 9.9-11.8 H ASP 40 - HB2 MET 46 far 0 60 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 10589 from cnoeabs.peaks (7.17, 2.18, 31.87 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.97: QE TYR 115 + HB3 PRO 57 OK 97 97 100 99 3.8-4.5 9350=67, 9352/2.3=65...(13) QE TYR 115 - HB2 MET 46 far 0 84 0 - 7.0-7.8 QD TYR 117 - HB2 MET 46 far 0 62 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 10590 from cnoeabs.peaks (7.15, 1.78, 27.60 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HG2 PRO 57 OK 100 100 100 100 2.5-3.7 9352=97, 9350/2.3=75...(11) QD PHE 106 - HG2 PRO 57 far 0 89 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 10591 from cnoeabs.peaks (4.33, 1.52, 27.60 ppm; 5.91 A): 1 out of 3 assignments used, quality = 0.90: HA ILE 56 + HG3 PRO 57 OK 90 90 100 100 4.3-4.3 ~11020=75, ~10631=72...(17) HA3 GLY 77 - HD2 LYS 76 poor 19 42 45 - 6.3-7.1 HA ASP 65 - HG3 PRO 57 far 0 63 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 10592 from cnoeabs.peaks (0.58, 1.78, 27.60 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 66 + HG2 PRO 57 OK 94 99 100 95 3.1-4.3 ~8402=40, 9903/9352=37...(10) QD1 ILE 56 - HG2 PRO 57 far 9 95 10 - 4.2-6.8 QD1 ILE 58 - HG2 PRO 57 far 0 68 0 - 6.4-7.3 QG2 ILE 58 - HG2 PRO 57 far 0 99 0 - 7.9-7.9 Violated in 1 structures by 0.00 A. Peak 10593 from cnoeabs.peaks (0.63, 1.67, 31.76 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.72: QD2 LEU 64 + HB2 PRO 57 OK 72 72 100 100 2.7-3.3 9879/2.3=81...(28) QD1 LEU 126 - HB VAL 71 far 0 99 0 - 8.2-8.9 QD2 LEU 64 - HB VAL 71 far 0 100 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 10594 from cnoeabs.peaks (0.56, 4.41, 62.67 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.96: QD1 ILE 58 + HA PRO 57 OK 93 100 100 93 4.5-5.3 1585/3.6=64...(6) QG2 ILE 58 + HA PRO 57 OK 41 81 100 51 5.5-5.6 2.1/1554=25, ~10419=21...(4) QD1 LEU 66 - HA PRO 57 far 0 85 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 10595 from cnoeabs.peaks (1.08, 0.60, 11.24 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 26 + QD1 ILE 56 OK 100 100 100 100 2.2-3.1 10911=87, 2.1/10597=47...(36) QG2 VAL 53 - QD1 ILE 56 far 7 71 10 - 3.8-5.8 HG2 ARG 35 - QD1 ILE 56 far 0 98 0 - 8.3-10.7 HG3 LYS 114 - QD1 ILE 56 far 0 68 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 10597 from cnoeabs.peaks (1.67, 0.60, 11.24 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.85: HG LEU 26 + QD1 ILE 56 OK 85 85 100 100 1.8-3.0 2.1/10595=88, 11464=68...(29) HB2 PRO 57 - QD1 ILE 56 far 0 83 0 - 5.5-7.5 HB2 LYS 114 - QD1 ILE 56 far 0 85 0 - 7.0-10.3 HB2 LEU 95 - QD1 ILE 56 far 0 100 0 - 7.8-8.8 HG LEU 97 - QD1 ILE 56 far 0 93 0 - 9.4-11.1 HB2 MET 68 - QD1 ILE 56 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 10598 from cnoeabs.peaks (6.72, 1.69, 26.81 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.98: HZ PHE 43 + HG LEU 26 OK 98 98 100 100 3.3-4.5 10883/2.1=96...(8) Violated in 0 structures by 0.00 A. Peak 10600 from cnoeabs.peaks (0.30, 6.28, 131.30 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 42 + QE PHE 38 OK 97 97 100 100 2.5-3.0 4741/2.2=87...(19) QD1 ILE 91 - QE PHE 38 far 0 78 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 10601 from cnoeabs.peaks (1.05, 6.71, 128.07 ppm; 5.84 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 53 + HZ PHE 43 OK 99 99 100 100 4.4-6.0 9809/2.2=100...(14) QD2 LEU 26 + HZ PHE 43 OK 72 72 100 100 3.9-4.3 2.1/10598=78...(9) HG2 ARG 35 - HZ PHE 43 far 0 84 0 - 7.0-10.2 HB2 LEU 116 - HZ PHE 43 far 0 91 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 10602 from cnoeabs.peaks (0.66, 6.71, 128.07 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + HZ PHE 43 OK 99 99 100 100 2.4-3.2 8130=83, 8121/10962=79...(14) QD2 LEU 66 + HZ PHE 43 OK 99 99 100 100 2.0-3.8 8394/2.2=99, ~9904=84...(19) HB3 LEU 116 - HZ PHE 43 far 0 91 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 10603 from cnoeabs.peaks (7.82, 0.60, 11.24 ppm; 5.34 A): 2 out of 5 assignments used, quality = 1.00: H LEU 26 + QD1 ILE 56 OK 99 99 100 100 3.5-5.3 10868=99, 6083/11464=72...(12) H TYR 27 + QD1 ILE 56 OK 85 100 90 95 5.3-7.1 3.9/10868=65...(10) H ARG 55 - QD1 ILE 56 far 4 85 5 - 5.8-6.6 H TRP 17 - QD1 ILE 56 far 0 89 0 - 6.5-11.7 H SER 44 - QD1 ILE 56 far 0 100 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 10604 from cnoeabs.peaks (8.00, 0.86, 17.79 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.48: H ALA 104 + QG2 ILE 101 OK 48 48 100 100 2.2-2.8 ~9199=45, ~9199=44...(32) H ARG 145 - QG2 ILE 101 far 0 47 0 - 9.2-20.0 Violated in 0 structures by 0.00 A. Peak 10605 from cnoeabs.peaks (6.94, 0.86, 17.79 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.94: * QD PHE 23 + QG2 ILE 56 OK 94 100 100 94 3.5-4.6 4796/3.1=47...(9) QD TYR 112 - QG2 ILE 56 far 0 99 0 - 8.1-9.1 H LEU 29 - QG2 ILE 56 far 0 65 0 - 8.5-9.0 QD PHE 38 - QG2 ILE 56 far 0 68 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 10606 from cnoeabs.peaks (6.71, 0.86, 17.79 ppm; 6.48 A): 1 out of 3 assignments used, quality = 0.98: HZ PHE 43 + QG2 ILE 56 OK 98 99 100 99 5.2-6.1 8260/1463=94...(6) QE TYR 27 - QG2 ILE 56 far 0 93 0 - 8.3-10.9 QE TYR 70 - QG2 ILE 56 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 10607 from cnoeabs.peaks (6.59, 0.86, 17.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: QE PHE 23 + QG2 ILE 56 OK 78 78 100 100 2.3-4.8 2.2/10430=100...(9) Violated in 0 structures by 0.00 A. Peak 10608 from cnoeabs.peaks (4.03, 0.86, 17.79 ppm; 4.06 A): 3 out of 8 assignments used, quality = 0.98: HA VAL 63 + QG2 ILE 56 OK 97 99 100 98 2.4-3.5 8284/10135=58...(17) HB THR 107 + QG2 ILE 101 OK 33 39 100 84 3.5-3.9 3403/9169=27...(14) HB2 SER 103 + QG2 ILE 101 OK 22 33 100 67 3.9-4.5 4.6/10604=40...(9) HB3 SER 100 - QG2 ILE 101 far 0 33 0 - 6.6-7.1 HA GLN 25 - QG2 ILE 56 far 0 97 0 - 7.2-8.0 HA VAL 63 - QG2 ILE 101 far 0 47 0 - 8.2-9.2 HB THR 107 - QG2 ILE 56 far 0 90 0 - 8.4-9.4 HA LYS 24 - QG2 ILE 56 far 0 65 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 10609 from cnoeabs.peaks (7.84, 1.54, 26.43 ppm; 4.44 A): 3 out of 6 assignments used, quality = 1.00: * H ARG 55 + HG3 ARG 55 OK 97 100 100 97 2.9-4.6 5.1=66, 4.0/1423=36...(13) H ARG 55 + HG2 ARG 55 OK 97 100 100 97 2.1-5.0 5.1=66, 4.0/1416=36...(13) H THR 110 + HG2 ARG 109 OK 34 36 95 99 4.4-5.1 7308/2.8=63, 7307/2.8=60...(12) H TRP 17 - HG2 ARG 55 far 0 100 0 - 5.8-15.5 H TRP 17 - HG3 ARG 55 far 0 100 0 - 5.9-15.8 H ALA 135 - HG2 ARG 109 far 0 41 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 10610 from cnoeabs.peaks (8.66, 1.54, 26.43 ppm; 4.71 A increased from 4.19 A): 2 out of 4 assignments used, quality = 0.99: H ILE 56 + HG3 ARG 55 OK 90 100 100 90 3.0-5.2 1414/3.0=75, 11613=26...(4) H ILE 56 + HG2 ARG 55 OK 90 100 100 90 3.0-5.0 1414/3.0=75, 11613=26...(4) H VAL 53 - HG2 ARG 55 far 0 65 0 - 7.5-11.3 H VAL 53 - HG3 ARG 55 far 0 65 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 10611 from cnoeabs.peaks (8.89, 1.54, 26.43 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.31: H MET 113 + HG2 ARG 109 OK 31 33 100 94 4.9-5.8 3722/9336=51...(10) H ASN 84 - HG2 ARG 109 far 0 46 0 - 6.6-7.2 Violated in 4 structures by 0.02 A. Peak 10622 from cnoeabs.peaks (4.82, 2.75, 39.70 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.3-3.0 3.0=100 HA TRP 17 - HB2 ASN 54 far 0 93 0 - 7.9-17.4 Violated in 0 structures by 0.00 A. Peak 10623 from cnoeabs.peaks (4.82, 2.83, 39.70 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 54 + HB3 ASN 54 OK 100 100 100 100 2.7-3.0 3.0=100 HA TRP 17 - HB3 ASN 54 far 0 93 0 - 9.2-18.7 Violated in 0 structures by 0.00 A. Peak 10624 from cnoeabs.peaks (7.55, 2.75, 39.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.3-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 10625 from cnoeabs.peaks (7.55, 2.83, 39.70 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HB3 ASN 54 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 10626 from cnoeabs.peaks (8.00, 4.08, 62.40 ppm; 6.80 A): 4 out of 4 assignments used, quality = 0.93: H GLN 47 + HA VAL 53 OK 58 99 60 98 6.8-7.7 8184/1397=79, ~10713=69...(7) H GLN 47 + HA PRO 52 OK 51 51 100 100 3.2-3.8 2.9/9810=99...(16) H THR 51 + HA PRO 52 OK 41 41 100 100 4.2-4.5 8205/3.6=82, 8206/3.6=82...(8) H THR 51 + HA VAL 53 OK 38 89 55 77 7.2-7.8 8217/10485=57...(5) Violated in 0 structures by 0.00 A. Peak 10627 from cnoeabs.peaks (7.33, 2.10, 30.41 ppm; 5.29 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 43 + HB VAL 53 OK 90 90 100 100 1.9-4.3 10631/2.1=97, ~10632=75...(17) QD TYR 115 + HB VAL 53 OK 63 63 100 100 4.0-4.8 ~9356=78, ~9835=76...(21) H GLU 81 - HB2 GLU 131 far 0 67 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 10628 from cnoeabs.peaks (6.98, 2.10, 30.41 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 43 + HB VAL 53 OK 95 95 100 100 3.7-5.1 11219/2.1=78...(13) HD22 ASN 128 + HB2 GLU 131 OK 54 54 100 100 2.6-5.0 9512=79, 9511/2.9=59...(26) HD22 ASN 130 - HB2 GLU 131 far 0 54 0 - 7.7-9.5 QD PHE 38 - HB VAL 53 far 0 83 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 10629 from cnoeabs.peaks (7.36, 4.08, 62.40 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.95: QD PHE 43 + HA VAL 53 OK 95 95 100 100 4.7-5.8 10633/1397=98, ~10632=87...(21) QD PHE 43 - HA PRO 52 poor 20 46 100 43 5.4-6.0 2.7/10928=27...(4) H ARG 49 - HA PRO 52 poor 10 33 100 29 5.7-6.7 7392/9810=16...(4) H LYS 114 - HA VAL 53 far 0 81 0 - 8.8-9.9 H ARG 49 - HA VAL 53 far 0 76 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 10630 from cnoeabs.peaks (6.99, 4.08, 62.40 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 43 + HA VAL 53 OK 100 100 100 100 6.0-6.8 11219/3.2=99...(13) QE PHE 43 - HA PRO 52 far 0 52 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 10631 from cnoeabs.peaks (7.34, 0.91, 22.18 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: * QD PHE 43 + QG1 VAL 53 OK 97 97 100 99 2.4-3.6 2.2/10632=67...(20) QD PHE 43 - QG1 VAL 63 far 0 60 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10632 from cnoeabs.peaks (7.00, 0.91, 22.18 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 43 + QG1 VAL 53 OK 100 100 100 100 2.6-3.7 11220=70, 2.2/10631=69...(15) HH2 TRP 17 - QG1 VAL 63 far 6 65 10 - 3.1-13.5 QE PHE 43 - QG1 VAL 63 far 0 65 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 10633 from cnoeabs.peaks (7.36, 1.05, 21.00 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 43 + QG2 VAL 53 OK 98 99 100 99 1.8-3.5 2.2/9809=60...(21) H LYS 114 - QG2 VAL 53 far 0 63 0 - 5.9-8.7 H ASP 41 - QG2 VAL 53 far 0 78 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 10634 from cnoeabs.peaks (6.72, 0.91, 22.18 ppm; 4.67 A increased from 4.15 A): 1 out of 5 assignments used, quality = 1.00: HZ PHE 43 + QG1 VAL 53 OK 100 100 100 100 4.2-4.6 2.2/10632=91...(14) HZ PHE 43 - QG1 VAL 63 far 0 64 0 - 7.3-8.2 QE TYR 27 - QG1 VAL 53 far 0 71 0 - 7.3-10.3 QE TYR 27 - QG1 VAL 63 far 0 39 0 - 8.2-10.3 QE TYR 70 - QG1 VAL 53 far 0 95 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 10635 from cnoeabs.peaks (6.62, 0.91, 22.18 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.51: QE PHE 23 + QG1 VAL 63 OK 51 63 100 81 1.9-3.9 2.2/8238=62, ~9835=23...(6) QE PHE 23 - QG1 VAL 53 far 5 99 5 - 4.5-7.4 Violated in 0 structures by 0.00 A. Peak 10636 from cnoeabs.peaks (6.67, 1.05, 21.00 ppm; 5.12 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 111 - QG2 VAL 53 far 12 81 15 - 5.2-10.6 QE TYR 70 - QG2 VAL 53 far 0 60 0 - 7.0-10.2 QE TYR 27 - QG2 VAL 53 far 0 89 0 - 7.6-12.0 Violated in 19 structures by 1.53 A. Peak 10637 from cnoeabs.peaks (6.60, 1.05, 21.00 ppm; 5.07 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 23 - QG2 VAL 53 far 0 98 0 - 6.8-9.5 Violated in 20 structures by 3.04 A. Peak 10638 from cnoeabs.peaks (1.49, 1.03, 21.21 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.99: HD3 LYS 114 + QG2 THR 110 OK 99 100 100 99 1.9-3.6 1.8/9290=77, 3803=46...(16) HG3 PRO 57 - QG2 THR 110 far 0 68 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 10640 from cnoeabs.peaks (2.41, 3.26, 50.40 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: QE MET 46 + HD2 PRO 52 OK 97 97 100 100 5.1-5.6 10700/4.6=85...(9) HG2 MET 46 + HD2 PRO 52 OK 80 85 100 95 5.1-6.3 10715/3.0=66...(7) HG2 GLN 47 + HD2 PRO 52 OK 47 87 55 99 4.7-8.1 3.6/10673=84, ~10678=57...(8) HG3 GLN 47 - HD2 PRO 52 far 9 87 10 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 10641 from cnoeabs.peaks (2.40, 4.10, 62.73 ppm; 6.59 A): 6 out of 11 assignments used, quality = 1.00: HG2 MET 46 + HA PRO 52 OK 94 95 100 99 2.5-2.9 10715/2.3=89...(12) QE MET 46 + HA PRO 52 OK 89 90 100 99 3.3-4.2 10687/3.6=76, ~10715=66...(10) HG2 GLN 47 + HA PRO 52 OK 73 73 100 100 4.6-5.2 3.6/8174=97, ~10678=72...(11) HG3 GLN 47 + HA PRO 52 OK 73 73 100 100 4.9-5.5 3.6/8174=97, ~10678=72...(10) HG2 MET 46 + HA VAL 53 OK 46 46 100 100 4.8-5.4 10707/3.2=89...(38) QE MET 46 + HA VAL 53 OK 43 43 100 100 2.9-4.1 10492/3.2=85...(23) HG2 MET 59 - HA THR 99 poor 20 80 25 - 6.7-10.9 HG3 MET 59 - HA THR 99 far 0 86 0 - 7.2-9.4 HB ILE 91 - HA THR 99 far 0 86 0 - 7.4-8.4 HG2 GLN 47 - HA VAL 53 far 0 32 0 - 8.8-9.5 HG3 GLN 47 - HA VAL 53 far 0 32 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 10642 from cnoeabs.peaks (3.81, 2.05, 32.05 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 47 + HB2 PRO 52 OK 87 87 100 100 2.0-2.8 10674=80, 10457/2.3=76...(15) HA3 GLY 50 - HB2 PRO 52 poor 20 99 20 - 5.3-6.0 HA TYR 27 - HB2 PRO 33 far 0 45 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 10643 from cnoeabs.peaks (3.81, 3.54, 50.40 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 50 + HD3 PRO 52 OK 98 98 100 100 2.7-4.0 1.8/9831=67, 3.6/8205=65...(12) HA GLN 47 + HD3 PRO 52 OK 91 92 100 100 2.6-4.3 10674/3.0=65...(14) Violated in 0 structures by 0.00 A. Peak 10644 from cnoeabs.peaks (7.66, 3.26, 50.40 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: H GLY 50 + HD2 PRO 52 OK 100 100 100 100 3.8-5.0 6484/8206=100, 8189=100...(15) Violated in 0 structures by 0.00 A. Peak 10645 from cnoeabs.peaks (7.66, 0.96, 19.03 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H GLY 50 + QG2 THR 51 OK 100 100 100 100 3.4-4.0 8192=97, 6484/6489=91...(15) H GLU 122 - QG2 THR 51 far 0 85 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 10646 from cnoeabs.peaks (7.49, 0.96, 19.03 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.98: HE ARG 49 + QG2 THR 51 OK 98 98 100 100 1.9-5.4 2.9/8216=87, 3.9/8226=78...(9) HE21 GLN 47 - QG2 THR 51 far 0 100 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 10647 from cnoeabs.peaks (7.39, 0.96, 19.03 ppm; 6.27 A): 1 out of 2 assignments used, quality = 1.00: H ARG 49 + QG2 THR 51 OK 100 100 100 100 3.2-3.9 8208/6489=98...(15) H LYS 114 - QG2 THR 51 poor 20 100 20 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 10648 from cnoeabs.peaks (7.12, 0.96, 19.03 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.91: QE PHE 45 + QG2 THR 51 OK 91 100 100 91 4.2-5.1 9828/8216=53...(8) QD TYR 117 - QG2 THR 51 poor 15 73 20 - 5.2-6.3 Violated in 4 structures by 0.04 A. Peak 10649 from cnoeabs.peaks (7.02, 0.96, 19.03 ppm; 6.01 A increased from 5.35 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 45 + QG2 THR 51 OK 95 97 100 97 5.5-5.9 2.2/10648=96...(3) QE PHE 43 - QG2 THR 51 far 0 78 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 10650 from cnoeabs.peaks (6.64, 0.96, 19.03 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QG2 THR 51 far 0 98 0 - 8.8-11.9 Violated in 20 structures by 5.63 A. Peak 10651 from cnoeabs.peaks (4.26, 0.96, 19.03 ppm; 4.70 A increased from 3.96 A): 2 out of 3 assignments used, quality = 1.00: HA2 GLY 50 + QG2 THR 51 OK 100 100 100 100 4.1-4.6 3.6/6489=82, 2.9/8192=73...(11) HA ARG 49 + QG2 THR 51 OK 97 97 100 100 4.2-4.9 3.6/8192=65, 10466=63...(11) HA PRO 118 - QG2 THR 51 far 0 87 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 10652 from cnoeabs.peaks (4.26, 4.36, 69.71 ppm; 5.01 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 50 + HB THR 51 OK 99 100 100 99 4.6-4.9 10657/2.1=64, ~8192=54...(8) HA ARG 49 - HB THR 51 far 0 97 0 - 6.0-7.2 HA PRO 118 - HB THR 51 far 0 87 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 10654 from cnoeabs.peaks (5.41, 4.26, 44.44 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 10655 from cnoeabs.peaks (3.54, 3.82, 44.44 ppm; 6.45 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 52 + HA3 GLY 50 OK 100 100 100 100 2.7-4.0 9831/1.8=99, 8205/3.6=97...(12) Violated in 0 structures by 0.00 A. Peak 10656 from cnoeabs.peaks (0.96, 3.82, 44.44 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HA3 GLY 50 OK 100 100 100 100 4.5-4.8 6489/3.6=97, 8192/2.9=90...(8) Violated in 0 structures by 0.00 A. Peak 10657 from cnoeabs.peaks (0.97, 4.26, 44.44 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 51 + HA2 GLY 50 OK 99 99 100 100 4.1-4.6 6489/3.6=95, 8192/2.9=92...(11) Violated in 0 structures by 0.00 A. Peak 10658 from cnoeabs.peaks (0.97, 4.27, 55.41 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + HA ARG 49 OK 98 98 100 100 4.2-4.9 10670/2.9=89...(11) Violated in 0 structures by 0.00 A. Peak 10659 from cnoeabs.peaks (0.95, 1.74, 30.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 51 + HB2 ARG 49 OK 100 100 100 100 2.0-3.5 8226/3.0=99...(12) HB2 LEU 108 - HB3 ARG 109 poor 16 20 100 81 5.4-6.2 4.4/7293=76...(4) Violated in 0 structures by 0.00 A. Peak 10660 from cnoeabs.peaks (0.97, 1.34, 30.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + HB3 ARG 49 OK 98 98 100 100 3.6-4.1 8227/1.8=97, 8226/3.0=97...(12) Violated in 0 structures by 0.00 A. Peak 10661 from cnoeabs.peaks (0.97, 3.08, 44.17 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 51 + HD3 ARG 49 OK 98 98 100 100 2.3-4.1 8216=97, 8226/3.0=68...(16) QD1 LEU 116 - HD3 ARG 49 far 0 81 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10662 from cnoeabs.peaks (8.52, 1.74, 30.11 ppm; 5.97 A): 4 out of 4 assignments used, quality = 0.98: H LYS 48 + HB2 ARG 49 OK 93 93 100 100 4.1-6.0 6453/6464=92...(10) H MET 46 + HB2 ARG 49 OK 45 90 50 100 4.4-7.1 2.9/9824=87, ~8196=65...(17) H GLN 111 + HB3 ARG 109 OK 37 37 100 100 5.1-6.3 3.4/7308=74, ~7307=73...(9) H LEU 108 + HB3 ARG 109 OK 33 35 100 94 4.8-5.1 7284/4.0=86, 7303/4.6=39...(5) Violated in 0 structures by 0.00 A. Peak 10663 from cnoeabs.peaks (8.53, 1.34, 30.11 ppm; 6.42 A): 2 out of 2 assignments used, quality = 0.96: H LYS 48 + HB3 ARG 49 OK 89 89 100 100 5.6-6.1 4.6/6465=92...(11) H MET 46 + HB3 ARG 49 OK 61 95 65 100 6.0-7.3 2.9/8196=90, ~9824=76...(16) Violated in 0 structures by 0.00 A. Peak 10664 from cnoeabs.peaks (7.39, 2.07, 44.17 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: H ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.0-5.0 6468=92, 6466/3.0=90...(14) H LYS 114 - HD2 ARG 49 far 0 100 0 - 9.0-13.5 Violated in 3 structures by 0.01 A. Peak 10665 from cnoeabs.peaks (7.00, 2.07, 44.17 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.98: HZ PHE 45 + HD2 ARG 49 OK 98 99 100 100 2.7-4.9 2.2/9804=81, ~9828=65...(9) QE PHE 43 - HD2 ARG 49 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 10666 from cnoeabs.peaks (7.10, 3.08, 44.17 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 45 + HD3 ARG 49 OK 89 89 100 100 2.6-3.9 9804/1.8=78...(14) QD TYR 70 - HD3 ARG 49 far 0 76 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10667 from cnoeabs.peaks (7.20, 3.08, 44.17 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.85: QD PHE 45 + HD3 ARG 49 OK 85 85 100 100 3.0-4.6 2.2/9828=93, ~9804=69...(13) Violated in 0 structures by 0.00 A. Peak 10668 from cnoeabs.peaks (7.37, 3.08, 44.17 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.93: H ARG 49 + HD3 ARG 49 OK 93 93 100 100 3.0-4.5 6466/3.0=85, 6469=81...(16) QD PHE 43 - HD3 ARG 49 far 0 78 0 - 8.0-9.5 H LYS 114 - HD3 ARG 49 far 0 96 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 10669 from cnoeabs.peaks (7.49, 3.08, 44.17 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 47 - HD3 ARG 49 far 0 99 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 10671 from cnoeabs.peaks (4.21, 1.60, 25.35 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 45 + HG3 LYS 48 OK 99 100 100 99 3.8-5.1 6431/1183=63...(12) HA PHE 43 - HG3 LYS 48 far 0 90 0 - 8.4-10.4 HA PHE 67 - HG3 LYS 36 far 0 75 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 10672 from cnoeabs.peaks (3.54, 3.80, 59.57 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 52 + HA GLN 47 OK 99 99 100 100 2.6-4.3 3.0/10674=92...(14) HB2 PHE 45 - HA GLN 47 far 0 65 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 10673 from cnoeabs.peaks (3.25, 3.80, 59.57 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + HA GLN 47 OK 100 100 100 100 2.9-4.1 3.0/10674=83...(13) Violated in 0 structures by 0.00 A. Peak 10674 from cnoeabs.peaks (2.05, 3.80, 59.57 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 52 + HA GLN 47 OK 99 100 100 99 2.0-2.8 2.3/8174=61, 10458=59...(15) HD2 ARG 49 - HA GLN 47 far 0 87 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 10675 from cnoeabs.peaks (1.90, 3.80, 59.57 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: HB3 LYS 48 - HA GLN 47 far 0 60 0 - 5.6-5.8 HB2 PRO 118 - HA GLN 47 far 0 89 0 - 9.3-10.7 Violated in 20 structures by 1.74 A. Peak 10678 from cnoeabs.peaks (2.04, 2.36, 28.08 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.87: HB2 PRO 52 + HB2 GLN 47 OK 87 87 100 100 1.8-2.3 10674/2.9=70, ~8174=53...(25) Violated in 0 structures by 0.00 A. Peak 10680 from cnoeabs.peaks (4.09, 2.42, 33.10 ppm; 5.14 A increased from 4.33 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 52 + HG2 GLN 47 OK 98 100 100 99 4.6-5.2 8174/3.6=76, ~10678=47...(11) HA PRO 52 + HG3 GLN 47 OK 98 100 100 99 4.9-5.5 8174/3.6=76, ~10678=47...(10) HA LEU 132 - HG3 GLN 133 far 0 85 0 - 7.0-7.2 HA LEU 132 - HG2 GLN 133 far 0 86 0 - 7.8-7.9 HA VAL 53 - HG2 GLN 47 far 0 93 0 - 8.8-9.5 HA VAL 53 - HG3 GLN 47 far 0 93 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 10681 from cnoeabs.peaks (7.38, 3.90, 57.09 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: H ARG 49 + HA MET 46 OK 100 100 100 100 3.0-3.5 6466/11506=71...(14) H LYS 114 - HA MET 46 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10682 from cnoeabs.peaks (7.20, 3.90, 57.09 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 45 + HA MET 46 OK 87 89 100 98 2.9-3.9 6382/2.9=61, 8172/4.1=60...(11) Violated in 0 structures by 0.00 A. Peak 10683 from cnoeabs.peaks (6.99, 2.42, 18.74 ppm; 5.54 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 43 + QE MET 46 OK 99 99 100 100 5.1-5.4 9809/10699=87...(8) HZ PHE 45 - QE MET 46 far 4 85 5 - 6.1-7.6 QD PHE 38 - QE MET 46 far 0 68 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 10684 from cnoeabs.peaks (8.01, 2.42, 18.74 ppm; 4.74 A increased from 4.46 A): 2 out of 2 assignments used, quality = 1.00: H THR 51 + QE MET 46 OK 99 99 100 100 4.4-4.7 8217=98, 4.0/10700=71...(12) H GLN 47 + QE MET 46 OK 90 90 100 100 4.4-4.9 3.6/1083=68, 3.0/1082=67...(18) Violated in 0 structures by 0.00 A. Peak 10685 from cnoeabs.peaks (8.13, 2.42, 18.74 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.99: H TYR 115 + QE MET 46 OK 99 99 100 100 3.8-4.1 3.0/10696=90...(13) Violated in 0 structures by 0.00 A. Peak 10686 from cnoeabs.peaks (8.39, 2.42, 18.74 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.99: H LEU 116 + QE MET 46 OK 93 93 100 100 4.2-4.9 3.6/10696=89...(11) H TYR 117 + QE MET 46 OK 91 99 100 92 4.1-5.2 9390/10696=59...(9) Violated in 0 structures by 0.00 A. Peak 10687 from cnoeabs.peaks (8.69, 2.42, 18.74 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: H VAL 53 + QE MET 46 OK 100 100 100 100 2.8-4.4 1396/10699=91...(10) H ILE 56 - QE MET 46 far 0 68 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 10688 from cnoeabs.peaks (2.70, 3.22, 34.70 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB2 PHE 43 + HG3 MET 46 OK 96 96 100 100 4.6-5.0 ~9187=81, ~971=69...(17) HB3 MET 46 + HG3 MET 46 OK 78 78 100 100 2.4-3.0 3.0=100 HB3 TYR 115 + HG3 MET 46 OK 54 99 55 100 5.5-8.2 ~10482=86, ~8170=85...(17) Violated in 0 structures by 0.00 A. Peak 10689 from cnoeabs.peaks (2.12, 2.42, 18.74 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.69: HB VAL 53 + QE MET 46 OK 62 83 75 99 3.3-5.5 2.1/10699=81...(19) HG3 PRO 118 + QE MET 46 OK 20 85 40 59 3.7-4.9 10983/10693=17...(9) HG2 GLN 111 - QE MET 46 far 0 97 0 - 8.5-9.7 Violated in 7 structures by 0.07 A. Peak 10691 from cnoeabs.peaks (2.94, 2.42, 18.74 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 115 + QE MET 46 OK 97 97 100 100 2.0-3.5 2.9/10696=88...(13) HE2 LYS 48 - QE MET 46 far 0 97 0 - 8.9-10.8 HE3 LYS 48 - QE MET 46 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 10693 from cnoeabs.peaks (3.09, 2.42, 18.74 ppm; 5.56 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.98: HD3 ARG 49 + QE MET 46 OK 98 99 100 99 3.8-5.6 3.0/10491=85...(9) HA TYR 119 - QE MET 46 far 0 100 0 - 6.9-8.2 Violated in 3 structures by 0.00 A. Peak 10694 from cnoeabs.peaks (4.08, 2.42, 18.74 ppm; 4.09 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 53 + QE MET 46 OK 100 100 100 100 2.9-4.1 1397/10699=79...(25) HA PRO 52 + QE MET 46 OK 81 90 100 90 3.3-4.2 10456=42, 3.6/10687=40...(11) HD3 PRO 118 + QE MET 46 OK 29 89 45 72 4.2-5.4 4.8/10478=31...(10) HB THR 110 - QE MET 46 far 0 71 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 10695 from cnoeabs.peaks (4.38, 2.42, 18.74 ppm; 4.16 A increased from 3.33 A): 1 out of 2 assignments used, quality = 0.80: HB THR 51 + QE MET 46 OK 80 81 100 99 3.7-4.1 2.1/10700=85, 8223=62...(10) HA PRO 57 - QE MET 46 far 0 71 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 10696 from cnoeabs.peaks (4.53, 2.42, 18.74 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.81: HA TYR 115 + QE MET 46 OK 81 87 100 93 1.7-1.8 10277=53, 3.7/8170=32...(12) Violated in 0 structures by 0.00 A. Peak 10697 from cnoeabs.peaks (2.80, 2.42, 18.74 ppm; 5.65 A increased from 4.75 A): 2 out of 6 assignments used, quality = 0.94: HE3 LYS 114 + QE MET 46 OK 83 87 100 95 5.0-5.6 8139/8171=62...(4) HB3 TYR 119 + QE MET 46 OK 66 83 95 84 5.3-6.5 8148/10701=79...(3) HB3 ASN 54 - QE MET 46 far 0 60 0 - 6.5-7.8 HG3 GLN 111 - QE MET 46 far 0 78 0 - 7.2-9.8 HB3 ASP 41 - QE MET 46 far 0 100 0 - 9.2-9.9 HB2 ASP 41 - QE MET 46 far 0 57 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 10698 from cnoeabs.peaks (1.41, 2.42, 18.74 ppm; 5.07 A): 3 out of 5 assignments used, quality = 0.91: HB3 LYS 114 + QE MET 46 OK 62 63 100 99 3.9-4.8 1.8/10490=77...(8) HG2 ARG 49 + QE MET 46 OK 59 71 100 84 4.3-4.8 3.0/10693=60...(7) HG LEU 116 + QE MET 46 OK 43 98 45 98 5.2-6.1 2.1/10232=75...(8) HD2 LYS 114 - QE MET 46 far 0 100 0 - 6.1-7.6 HB2 LEU 69 - QE MET 46 far 0 63 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 10699 from cnoeabs.peaks (1.06, 2.42, 18.74 ppm; 2.90 A): 1 out of 5 assignments used, quality = 0.98: QG2 VAL 53 + QE MET 46 OK 98 100 100 98 1.8-3.3 8245=37, 2.1/10489=37...(22) HG3 LYS 114 - QE MET 46 far 0 100 0 - 5.5-6.7 HB2 LEU 116 - QE MET 46 far 0 85 0 - 6.3-7.1 QG2 THR 110 - QE MET 46 far 0 73 0 - 6.9-8.2 QD2 LEU 26 - QE MET 46 far 0 83 0 - 8.0-8.9 Violated in 1 structures by 0.02 A. Peak 10700 from cnoeabs.peaks (0.94, 2.42, 18.74 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.79: QG2 THR 51 + QE MET 46 OK 79 85 100 93 1.8-2.4 2.1/10487=54...(17) QG2 VAL 63 - QE MET 46 far 0 93 0 - 8.6-9.6 QD1 LEU 29 - QE MET 46 far 0 81 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 10701 from cnoeabs.peaks (0.51, 2.42, 18.74 ppm; 4.07 A increased from 3.83 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + QE MET 46 OK 99 99 100 100 3.4-4.1 8147=88, 10279/10488=51...(17) Violated in 1 structures by 0.00 A. Peak 10702 from cnoeabs.peaks (0.32, 2.42, 18.74 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 42 + QE MET 46 OK 97 97 100 100 3.6-4.6 2.1/10494=97...(14) HG2 LYS 123 - QE MET 46 far 0 78 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10704 from cnoeabs.peaks (7.30, 2.19, 31.86 ppm; 6.44 A increased from 5.42 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 115 + HB2 MET 46 OK 97 97 100 100 5.3-6.7 8170/1084=99...(8) QD TYR 115 + HB3 PRO 57 OK 84 84 100 100 5.4-6.4 2.2/9350=97, ~9352=81...(20) QE PHE 106 - HB3 PRO 57 far 0 79 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 10705 from cnoeabs.peaks (8.54, 2.19, 31.86 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: H MET 46 + HB2 MET 46 OK 100 100 100 100 2.3-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 38 79 100 48 5.3-5.8 9849/10500=22, ~3614=15...(5) H CYS 121 - HB2 MET 46 far 0 100 0 - 9.9-11.8 H ASP 40 - HB2 MET 46 far 0 57 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 10707 from cnoeabs.peaks (1.05, 2.39, 34.70 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 2.9-4.0 10699/3.3=86...(29) HG3 LYS 114 - HG2 MET 46 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 10708 from cnoeabs.peaks (0.52, 2.39, 34.70 ppm; 5.69 A increased from 5.36 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HG2 MET 46 OK 100 100 100 100 4.7-5.6 8151/1.8=98, 8147/3.3=92...(13) Violated in 0 structures by 0.00 A. Peak 10709 from cnoeabs.peaks (0.92, 2.39, 34.70 ppm; 5.76 A increased from 5.43 A): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 53 + HG2 MET 46 OK 95 95 100 100 5.1-5.7 2.1/10707=97, ~10699=78...(34) Violated in 0 structures by 0.00 A. Peak 10710 from cnoeabs.peaks (0.88, 2.19, 31.86 ppm; 6.80 A): 5 out of 9 assignments used, quality = 0.99: QG1 VAL 53 + HB2 MET 46 OK 76 76 100 100 6.2-7.0 10493/1084=98, ~10707=83...(20) QG2 ILE 56 + HB3 PRO 57 OK 74 74 100 100 4.5-4.7 8263/1.8=100...(21) QD1 LEU 64 + HB3 PRO 57 OK 62 62 100 100 6.2-6.6 2.1/10711=99, ~9879=98...(30) QG1 VAL 53 + HB3 PRO 57 OK 56 62 100 91 6.5-7.2 9835/9350=58...(5) HB3 LEU 42 + HB2 MET 46 OK 33 93 35 100 5.5-8.4 ~8151=69, ~10620=66...(10) QG2 ILE 101 - HB3 PRO 57 far 4 90 5 - 7.3-8.8 QD1 LEU 97 - HB3 PRO 57 lone 2 89 30 8 6.9-8.0 1842/10500=6 QD1 ILE 101 - HB3 PRO 57 far 0 89 0 - 8.2-9.6 QG1 VAL 63 - HB3 PRO 57 far 0 60 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (0.61, 2.19, 31.86 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.78: QD2 LEU 64 + HB3 PRO 57 OK 78 78 100 100 3.6-4.1 8268/2.3=92, 9879/2.3=87...(28) QD1 ILE 56 - HB3 PRO 57 far 7 70 10 - 5.4-7.4 QD1 ILE 56 - HB2 MET 46 far 0 85 0 - 9.0-11.0 QD2 LEU 79 - HB2 MET 46 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 10712 from cnoeabs.peaks (1.04, 2.19, 31.86 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.99: QG2 VAL 53 + HB2 MET 46 OK 96 96 100 100 3.9-4.8 10492/1084=99...(16) QG2 VAL 53 + HB3 PRO 57 OK 59 82 75 97 6.3-9.1 9808/9350=82, ~10936=41...(5) QG2 THR 110 + HB3 PRO 57 OK 37 83 100 44 5.0-7.0 9355/9350=18...(5) HG3 LYS 114 - HB3 PRO 57 far 4 83 5 - 7.3-9.8 HG3 LYS 114 - HB2 MET 46 far 0 97 0 - 8.2-10.8 HB2 LEU 116 - HB2 MET 46 far 0 99 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (2.04, 2.39, 34.70 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.88: HB2 PRO 52 + HG2 MET 46 OK 88 90 100 98 4.5-5.1 2.3/10456=44...(16) Violated in 0 structures by 0.00 A. Peak 10716 from cnoeabs.peaks (2.38, 7.23, 132.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.95: HG2 MET 46 + QD PHE 45 OK 92 92 100 100 4.7-5.9 5.1/6382=87...(12) HE2 LYS 123 + QD PHE 45 OK 37 58 100 63 4.3-5.0 10331=42, 1.8/10330=31 HB2 GLN 47 - QD PHE 45 far 0 73 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 10717 from cnoeabs.peaks (0.52, 7.23, 132.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 42 + QD PHE 45 OK 95 95 100 100 2.4-3.5 10738/2.2=100, 8161=93...(15) Violated in 0 structures by 0.00 A. Peak 10718 from cnoeabs.peaks (8.53, 7.23, 132.28 ppm; 5.46 A): 2 out of 3 assignments used, quality = 0.96: H MET 46 + QD PHE 45 OK 86 86 100 100 2.1-3.1 4.8=100 H LYS 48 + QD PHE 45 OK 71 83 100 86 4.6-5.6 6431/3.1=71...(7) H CYS 121 - QD PHE 45 far 0 77 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 10719 from cnoeabs.peaks (8.80, 7.23, 132.28 ppm; 5.99 A): 1 out of 1 assignment used, quality = 0.95: H PHE 45 + QD PHE 45 OK 95 95 100 100 3.5-4.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 10720 from cnoeabs.peaks (8.54, 3.46, 38.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: H MET 46 + HB3 PHE 45 OK 99 99 100 100 3.8-4.1 4.4=100 H ASP 40 - HB3 PHE 45 far 0 60 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 10721 from cnoeabs.peaks (8.53, 3.51, 38.81 ppm; 5.28 A): 2 out of 2 assignments used, quality = 1.00: H MET 46 + HB2 PHE 45 OK 99 99 100 100 2.4-3.0 4.4=100 H LYS 48 + HB2 PHE 45 OK 36 73 75 66 5.7-6.0 6431/3.0=50, 10718/2.4=31 Violated in 0 structures by 0.00 A. Peak 10722 from cnoeabs.peaks (4.78, 7.13, 130.92 ppm; 6.80 A increased from 6.16 A): 1 out of 1 assignment used, quality = 0.38: HA TYR 117 + QE PHE 45 OK 38 56 95 71 6.7-7.5 4.8/9425=42...(4) Violated in 19 structures by 0.38 A. Peak 10728 from cnoeabs.peaks (6.72, 4.16, 62.87 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 71 0 - 9.1-11.2 QE TYR 27 - HB3 SER 44 far 0 71 0 - 9.3-12.4 HZ PHE 43 - HB2 SER 44 far 0 100 0 - 9.3-9.9 HZ PHE 43 - HB3 SER 44 far 0 100 0 - 9.9-11.2 Violated in 20 structures by 3.20 A. Peak 10729 from cnoeabs.peaks (7.23, 4.16, 62.87 ppm; 6.47 A increased from 5.45 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 45 + HB2 SER 44 OK 97 99 100 98 5.9-6.2 6368/4.6=87, 2.4/9791=53...(4) QD PHE 45 + HB3 SER 44 OK 86 99 90 96 6.3-7.3 6368/4.6=87, ~9791=45 Violated in 0 structures by 0.00 A. Peak 10730 from cnoeabs.peaks (7.37, 4.16, 62.87 ppm; 5.37 A increased from 5.06 A): 2 out of 6 assignments used, quality = 0.96: H ASP 41 + HB2 SER 44 OK 94 95 100 99 4.8-5.4 2.9/896=45, ~896=36...(19) QD PHE 43 + HB2 SER 44 OK 36 92 60 66 5.6-6.2 5.0/6352=36, 2.7/9814=19...(6) H ASP 41 - HB3 SER 44 far 5 95 5 - 6.0-7.0 QD PHE 43 - HB3 SER 44 far 5 92 5 - 5.9-7.2 H ARG 49 - HB3 SER 44 far 0 81 0 - 7.6-9.0 H ARG 49 - HB2 SER 44 far 0 81 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 10732 from cnoeabs.peaks (1.02, 3.45, 57.70 ppm; 5.62 A increased from 5.29 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 116 + HA LEU 42 OK 92 92 100 100 5.1-5.5 9392/3.8=82, 9391/3.9=82...(8) HB2 LEU 116 - HA LEU 42 far 0 93 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 10735 from cnoeabs.peaks (6.30, 0.31, 25.30 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: QD TYR 119 + QD2 LEU 42 OK 96 96 100 100 4.0-4.6 8160/2.1=95...(25) Violated in 0 structures by 0.00 A. Peak 10736 from cnoeabs.peaks (6.93, 0.52, 22.80 ppm; 6.74 A increased from 5.39 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 112 + QD1 LEU 42 OK 92 100 100 92 6.4-6.7 9402/8143=84, 10288/11435=47 Violated in 0 structures by 0.00 A. Peak 10737 from cnoeabs.peaks (7.00, 0.52, 22.80 ppm; 5.47 A increased from 5.15 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 43 + QD1 LEU 42 OK 99 99 100 100 4.2-5.4 8163/2.1=91, 4.8/8157=60...(10) HZ PHE 45 + QD1 LEU 42 OK 74 99 75 100 4.5-6.4 2.2/10738=88...(5) HZ PHE 67 - QD1 LEU 42 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 10738 from cnoeabs.peaks (7.12, 0.52, 22.80 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + QD1 LEU 42 OK 99 100 100 99 2.7-4.6 2.2/8161=90...(9) QD TYR 117 - QD1 LEU 42 far 0 65 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 10739 from cnoeabs.peaks (7.86, 0.52, 22.80 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H TYR 119 + QD1 LEU 42 OK 100 100 100 100 3.5-4.1 9420=98, 2.8/8150=66...(13) H PHE 38 - QD1 LEU 42 far 0 95 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 10740 from cnoeabs.peaks (8.54, 0.52, 22.80 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H MET 46 + QD1 LEU 42 OK 99 99 100 99 3.9-4.5 6382/8161=55...(10) H CYS 121 - QD1 LEU 42 far 0 100 0 - 6.7-7.7 H ASP 40 - QD1 LEU 42 far 0 60 0 - 7.0-7.2 H LEU 72 - QD1 LEU 42 far 0 73 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 10741 from cnoeabs.peaks (8.78, 0.52, 22.80 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.95: H PHE 43 + QD1 LEU 42 OK 89 89 100 100 4.0-4.5 6329=83, 3.6/947=75...(15) H PHE 45 + QD1 LEU 42 OK 57 85 70 97 4.9-5.3 3.0/10740=61...(8) Violated in 0 structures by 0.00 A. Peak 10742 from cnoeabs.peaks (7.32, 0.31, 25.30 ppm; 5.64 A): 2 out of 4 assignments used, quality = 0.97: QD TYR 115 + QD2 LEU 42 OK 93 95 100 99 3.6-4.4 8170/10495=54...(12) H PHE 67 + QD2 LEU 42 OK 62 63 100 99 4.3-5.0 8132/8122=72...(11) H ARG 35 - QD2 LEU 42 far 0 99 0 - 9.2-9.9 H ASP 30 - QD2 LEU 42 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 10743 from cnoeabs.peaks (8.64, 0.31, 25.30 ppm; 6.07 A): 2 out of 3 assignments used, quality = 1.00: H LEU 42 + QD2 LEU 42 OK 100 100 100 100 3.9-4.2 5.1=100 H LEU 69 + QD2 LEU 42 OK 28 99 30 96 6.4-6.9 8467/9893=74...(4) H ILE 56 - QD2 LEU 42 far 0 85 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 10744 from cnoeabs.peaks (8.77, 0.31, 25.30 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: H PHE 43 + QD2 LEU 42 OK 100 100 100 100 3.2-3.7 6330=100, 6329/2.1=97...(15) Violated in 0 structures by 0.00 A. Peak 10745 from cnoeabs.peaks (8.76, -0.23, 40.39 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H PHE 43 + HB2 LEU 42 OK 100 100 100 100 3.8-4.0 4.5=100 Violated in 0 structures by 0.00 A. Peak 10746 from cnoeabs.peaks (7.21, 3.45, 57.70 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 45 + HA LEU 42 OK 97 97 100 100 2.7-4.1 2.4/918=98, 8161/947=90...(10) H GLU 37 - HA LEU 42 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 10747 from cnoeabs.peaks (6.24, 2.80, 41.76 ppm; 6.14 A): 1 out of 3 assignments used, quality = 0.61: QE TYR 119 + HB3 ASP 41 OK 61 100 100 61 4.0-4.7 9431=32, 9431/1.8=25 QE PHE 38 - HB3 ASP 41 far 3 60 5 - 6.7-8.2 HZ PHE 38 - HB3 ASP 41 far 0 89 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 10748 from cnoeabs.peaks (7.37, 2.83, 39.41 ppm; 6.53 A): 2 out of 4 assignments used, quality = 1.00: H ASP 41 + HB2 ASP 40 OK 99 99 100 100 3.5-3.8 4.4=100 QD PHE 43 + HB2 ASP 40 OK 77 81 100 96 4.1-5.0 ~875=64, ~875=50...(7) QD PHE 43 - HB3 ASN 54 far 0 67 0 - 7.6-9.2 H ARG 109 - HB2 ASN 139 far 0 46 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 10749 from cnoeabs.peaks (7.37, 2.75, 39.41 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: H ASP 41 + HB3 ASP 40 OK 99 99 100 100 2.3-2.5 4.4=100 QD PHE 43 + HB3 ASP 40 OK 79 81 100 98 4.8-5.7 ~875=68, ~875=55...(9) QD PHE 43 - HB2 ASN 54 far 0 67 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 10750 from cnoeabs.peaks (6.98, 1.38, 40.66 ppm; 6.05 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 38 + HB3 LEU 39 OK 92 92 100 100 3.8-4.1 6260/3.3=94, ~8129=77...(19) QE PHE 43 + HB3 LEU 39 OK 87 87 100 100 2.3-3.8 4745/3.2=83, ~8130=70...(13) HZ PHE 67 - HB3 LEU 39 far 0 83 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 10751 from cnoeabs.peaks (6.99, 0.98, 40.66 ppm; 5.87 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 43 + HB2 LEU 39 OK 99 99 100 100 2.2-3.8 4745/3.2=92, 4755/3.2=72...(14) QD PHE 38 + HB2 LEU 39 OK 71 71 100 100 3.8-4.1 6260/3.3=77, ~8129=73...(20) HZ PHE 67 - HB2 LEU 39 far 0 97 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 10752 from cnoeabs.peaks (8.27, 0.98, 40.66 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-3.6 3.3=100 H ASP 32 - HB2 LEU 39 far 0 100 0 - 9.2-11.1 H GLN 25 - HB2 LEU 39 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10753 from cnoeabs.peaks (8.60, 0.98, 40.66 ppm; 6.35 A): 1 out of 1 assignment used, quality = 0.76: H ASP 40 + HB2 LEU 39 OK 76 76 100 100 2.1-3.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (8.64, 3.14, 57.29 ppm; 6.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 42 + HA LEU 39 OK 100 100 100 100 3.3-3.5 6304=100, 6305/3.6=87...(12) H LEU 69 - HA LEU 39 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (8.59, 0.67, 22.21 ppm; 4.71 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.89: H ASP 40 + QD2 LEU 39 OK 89 89 100 100 4.5-4.6 6282=78, 3.6/862=76...(14) H LEU 72 - QD2 LEU 39 far 0 78 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 10756 from cnoeabs.peaks (7.81, 0.02, 26.33 ppm; 5.86 A): 2 out of 3 assignments used, quality = 1.00: H TYR 27 + QD1 LEU 39 OK 99 99 100 100 3.8-4.4 3.0/8046=98...(22) H LEU 26 + QD1 LEU 39 OK 93 93 100 100 4.4-4.8 6083/8113=80...(17) H SER 44 - QD1 LEU 39 far 0 100 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 10757 from cnoeabs.peaks (6.95, 1.77, 26.52 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 38 + HG LEU 39 OK 96 97 100 100 2.0-2.3 8126/2.1=80...(16) QD TYR 112 - HG LEU 95 far 0 44 0 - 8.0-8.4 QD TYR 112 - HG LEU 72 far 0 37 0 - 8.4-8.9 QD PHE 23 - HG LEU 39 far 0 93 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 10758 from cnoeabs.peaks (2.97, 0.02, 26.33 ppm; 5.49 A): 2 out of 5 assignments used, quality = 1.00: HB3 TYR 27 + QD1 LEU 39 OK 100 100 100 100 5.0-6.0 3.0/8046=94...(11) HB3 PHE 67 + QD1 LEU 39 OK 89 89 100 100 2.6-3.4 8118/2.1=95, ~8128=60...(22) HB2 ASP 30 - QD1 LEU 39 far 5 98 5 - 6.0-7.9 HB2 TYR 115 - QD1 LEU 39 far 0 87 0 - 7.3-8.4 HA VAL 71 - QD1 LEU 39 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 10760 from cnoeabs.peaks (2.73, 6.23, 129.00 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 38 + HZ PHE 38 OK 100 100 100 100 5.8-5.8 5.8=100 HB3 TYR 70 + HZ PHE 38 OK 99 100 100 99 1.8-2.5 9374/9396=73, 11541=48...(9) HB3 GLU 120 - HZ PHE 38 far 10 100 10 - 6.2-9.5 HB3 MET 46 - HZ PHE 38 far 0 98 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 10761 from cnoeabs.peaks (0.28, 6.23, 129.00 ppm; 5.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 10763 from cnoeabs.peaks (0.65, 6.97, 131.22 ppm; 5.24 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 39 + QD PHE 38 OK 93 93 100 100 2.0-2.4 8129/2.2=92, 2.1/8126=88...(23) QD2 LEU 66 + QD PHE 38 OK 60 92 70 94 5.4-6.6 11158/2.2=46, ~11157=40...(13) HB3 LEU 116 - QD PHE 38 far 0 73 0 - 6.6-7.6 QD1 LEU 126 - QD PHE 38 far 0 84 0 - 8.6-9.4 QD2 LEU 64 - QD PHE 38 far 0 70 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 10766 from cnoeabs.peaks (4.08, 2.01, 30.23 ppm; 3.76 A): 2 out of 5 assignments used, quality = 0.87: HA LYS 34 + HB2 GLU 37 OK 81 99 100 82 2.4-4.3 10582/3.0=49, 485=37...(6) HA LYS 34 + HB3 GLU 37 OK 31 98 40 79 4.0-4.8 10582/3.0=49, 485/1.8=33...(5) HD2 PRO 33 - HB2 GLU 37 far 0 60 0 - 7.8-9.0 HD3 PRO 33 - HB2 GLU 37 far 0 95 0 - 8.5-9.4 HD2 PRO 33 - HB3 GLU 37 far 0 59 0 - 9.4-10.2 Violated in 2 structures by 0.02 A. Peak 10768 from cnoeabs.peaks (6.92, 2.23, 36.00 ppm; 5.16 A increased from 4.86 A): 1 out of 5 assignments used, quality = 0.75: H LEU 29 + HG2 GLU 28 OK 75 76 100 99 4.8-4.9 3.6/326=73, 6113/4.9=64...(6) HE21 GLN 25 - HG2 GLU 28 far 0 44 0 - 6.4-10.1 HE21 GLN 22 - HG2 GLU 28 far 0 59 0 - 7.4-10.4 QD PHE 23 - HG2 GLU 28 far 0 70 0 - 8.9-10.6 H LEU 29 - HG2 GLU 37 far 0 96 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 10771 from cnoeabs.peaks (6.65, 4.03, 58.84 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.81: HD21 ASN 84 + HA GLU 81 OK 81 81 100 100 3.3-4.5 8842=95, 1.7/8844=92...(7) Violated in 0 structures by 0.00 A. Peak 10777 from cnoeabs.peaks (6.70, 1.41, 25.32 ppm; 5.65 A): 1 out of 2 assignments used, quality = 0.98: * QE TYR 27 + HG2 LYS 36 OK 98 98 100 100 2.8-5.1 9779/1.8=99...(24) HZ PHE 43 - HG2 LYS 36 far 0 96 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10779 from cnoeabs.peaks (6.76, 3.87, 59.28 ppm; 5.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 10781 from cnoeabs.peaks (8.90, 1.41, 25.32 ppm; 6.80 A increased from 6.30 A): 1 out of 1 assignment used, quality = 0.96: H LYS 34 + HG2 LYS 36 OK 96 100 100 96 4.2-7.1 10775/4.6=83...(8) Violated in 6 structures by 0.06 A. Peak 10782 from cnoeabs.peaks (8.34, 1.73, 28.90 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.99: H GLY 78 + HB3 GLU 81 OK 91 94 100 97 3.5-3.8 8697/1.8=51...(6) H GLY 78 + HB2 GLU 81 OK 89 92 100 97 3.3-3.6 8697=49, 3.6/10516=43...(6) Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (7.30, 3.87, 59.28 ppm; 5.29 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.99: H ARG 35 + HA LYS 36 OK 99 99 100 100 5.0-5.2 11235=98, 6194/2.8=97...(12) H ASP 30 - HA LYS 36 far 0 100 0 - 7.2-8.1 H PHE 67 - HA LYS 36 far 0 96 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 10784 from cnoeabs.peaks (7.30, 2.09, 32.16 ppm; 6.25 A increased from 5.00 A): 1 out of 3 assignments used, quality = 0.99: H ARG 35 + HB3 LYS 36 OK 99 99 100 100 5.2-6.1 6194/6204=98...(8) H ASP 30 - HB3 LYS 36 far 0 100 0 - 7.5-9.5 H PHE 67 - HB3 LYS 36 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 10789 from cnoeabs.peaks (4.04, 3.87, 59.28 ppm; 4.70 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.70: HA GLU 37 + HA LYS 36 OK 70 71 100 99 4.7-4.7 4.9=88, ~6218=41...(12) HA LYS 34 - HA LYS 36 far 0 63 0 - 6.3-6.5 HA LEU 26 - HA LYS 36 far 0 71 0 - 6.3-7.6 HA LYS 24 - HA LYS 36 far 0 93 0 - 7.4-8.7 HD2 PRO 33 - HA LYS 36 far 0 99 0 - 9.1-9.9 HA GLN 25 - HA LYS 36 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 10790 from cnoeabs.peaks (4.41, 1.87, 32.16 ppm; 5.12 A increased from 4.55 A): 1 out of 4 assignments used, quality = 0.97: HA PRO 33 + HB2 LYS 36 OK 97 100 100 97 3.4-5.6 10787/6203=76...(6) HA ASP 40 - HB2 LYS 36 far 0 95 0 - 6.4-8.4 HA ASN 84 - HB3 LYS 76 far 0 47 0 - 9.7-10.3 HA ASP 30 - HB2 LYS 36 far 0 76 0 - 9.7-11.9 Violated in 1 structures by 0.02 A. Peak 10791 from cnoeabs.peaks (4.41, 2.09, 32.16 ppm; 3.92 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 33 - HB3 LYS 36 far 0 100 0 - 5.0-6.5 HA ASP 40 - HB3 LYS 36 far 0 97 0 - 6.3-7.4 Violated in 20 structures by 1.64 A. Peak 10792 from cnoeabs.peaks (4.37, 1.73, 28.90 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.92: HA3 GLY 77 + HB3 GLU 81 OK 74 74 100 100 2.7-3.1 8768/3.0=60, 8773/3.0=59...(22) HA3 GLY 77 + HB2 GLU 81 OK 71 71 100 100 2.7-3.0 8768/3.0=60, 8773/3.0=59...(22) Violated in 0 structures by 0.00 A. Peak 10799 from cnoeabs.peaks (4.62, 2.03, 31.79 ppm; 4.84 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 32 + HB2 PRO 33 OK 76 76 100 100 4.8-4.9 9783=82, 424/3.0=82...(12) HA ASP 32 - HB3 LYS 34 far 0 90 0 - 6.8-7.3 Violated in 2 structures by 0.00 A. Peak 10800 from cnoeabs.peaks (7.08, 1.79, 28.37 ppm; 4.48 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 67 - HD3 LYS 34 far 0 78 0 - 5.1-6.5 QE PHE 67 - HD2 LYS 34 far 0 78 0 - 5.9-6.7 QD TYR 70 - HD3 LYS 34 far 0 100 0 - 9.7-13.3 Violated in 20 structures by 0.80 A. Peak 10801 from cnoeabs.peaks (7.22, 1.79, 28.37 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: H GLU 37 - HD2 LYS 34 far 0 100 0 - 6.5-7.8 H GLU 37 - HD3 LYS 34 far 0 100 0 - 6.8-8.1 Violated in 20 structures by 1.47 A. Peak 10802 from cnoeabs.peaks (7.06, 1.50, 25.32 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.94: QE PHE 67 + HG2 LYS 34 OK 94 100 100 94 4.9-5.5 10804/6166=74...(3) Violated in 1 structures by 0.00 A. Peak 10805 from cnoeabs.peaks (7.05, 1.96, 31.79 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.90: QE PHE 67 + HB2 LYS 34 OK 90 100 100 90 2.5-3.1 10804/6164=66...(5) QD TYR 70 - HB3 ARG 124 poor 6 29 20 - 5.6-6.5 HD1 TRP 17 - HB3 MET 11 far 0 89 0 - 7.9-12.8 QD TYR 70 - HB2 LYS 34 far 0 63 0 - 8.0-10.3 H MET 68 - HB2 LYS 34 far 0 89 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 10807 from cnoeabs.peaks (2.41, 1.79, 28.37 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.87: HB3 PRO 33 + HD2 LYS 34 OK 83 83 100 100 4.3-4.6 ~10968=47, ~10995=44...(33) HB3 PRO 33 + HD3 LYS 34 OK 25 83 30 100 5.0-6.1 ~10968=47, ~10995=44...(33) Violated in 0 structures by 0.00 A. Peak 10808 from cnoeabs.peaks (2.21, 1.79, 28.37 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 37 - HD2 LYS 34 far 0 76 0 - 5.3-8.3 HG2 GLU 37 - HD3 LYS 34 far 0 76 0 - 5.5-8.8 Violated in 20 structures by 2.05 A. Peak 10809 from cnoeabs.peaks (7.32, 2.10, 27.30 ppm; 5.61 A): 1 out of 3 assignments used, quality = 0.99: H ARG 35 + HG2 PRO 33 OK 99 100 100 100 5.1-5.7 6174/6159=97...(7) H ARG 35 - HG3 PRO 33 far 0 89 0 - 6.3-6.9 H ASP 30 - HG2 PRO 33 far 0 99 0 - 9.7-10.3 Violated in 2 structures by 0.01 A. Peak 10810 from cnoeabs.peaks (4.63, 2.10, 27.30 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 32 - HG2 PRO 33 far 0 99 0 - 4.3-4.6 HA ASP 32 - HG3 PRO 33 far 0 87 0 - 4.4-4.5 Violated in 20 structures by 0.40 A. Peak 10813 from cnoeabs.peaks (7.32, 2.69, 42.22 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.95: H ARG 35 + HB2 ASP 32 OK 95 96 100 100 2.6-4.0 11626/6153=63...(11) H ASP 30 - HB2 ASP 32 poor 17 92 25 72 4.8-6.5 8081/6153=55...(4) Violated in 0 structures by 0.00 A. Peak 10819 from cnoeabs.peaks (8.88, 2.89, 42.22 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.85: H LYS 34 + HB3 ASP 32 OK 85 85 100 100 2.1-3.9 10798/3.0=64...(13) Violated in 0 structures by 0.00 A. Peak 10820 from cnoeabs.peaks (8.90, 2.69, 42.22 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: H LYS 34 + HB2 ASP 32 OK 100 100 100 100 2.1-3.9 10798/3.0=87, 8092=74...(13) Violated in 0 structures by 0.00 A. Peak 10829 from cnoeabs.peaks (9.67, 0.96, 25.10 ppm; 5.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 10830 from cnoeabs.peaks (9.19, 1.49, 42.06 ppm; 6.80 A increased from 5.84 A): 1 out of 1 assignment used, quality = 0.99: H ASP 65 + HB3 LEU 29 OK 99 99 100 100 5.9-7.4 8072/3.1=98...(9) Violated in 14 structures by 0.30 A. Peak 10831 from cnoeabs.peaks (9.66, 1.49, 42.06 ppm; 6.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 10832 from cnoeabs.peaks (7.31, 2.16, 26.52 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: H ASP 30 + HG LEU 29 OK 100 100 100 100 4.0-4.4 6133=91, 6131/3.0=90...(10) H PHE 67 + HG LEU 29 OK 79 89 100 89 4.2-5.3 11232/2.1=54...(6) H ARG 35 - HG LEU 29 far 0 100 0 - 6.8-8.2 QD TYR 115 - HG LEU 29 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 10833 from cnoeabs.peaks (7.69, 2.16, 26.52 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H GLU 28 + HG LEU 29 OK 100 100 100 100 3.3-3.9 6113/6124=90...(16) Violated in 0 structures by 0.00 A. Peak 10834 from cnoeabs.peaks (7.69, 0.91, 23.00 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: H GLU 28 + QD2 LEU 29 OK 98 98 100 100 3.4-3.7 6113/6125=75...(17) Violated in 0 structures by 0.00 A. Peak 10835 from cnoeabs.peaks (7.84, 0.96, 25.10 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.99: H LEU 26 + QD1 LEU 29 OK 96 96 100 100 4.3-5.1 2.9/8060=96...(20) H TYR 27 + QD1 LEU 29 OK 85 85 100 100 4.4-5.5 3.6/8060=90...(18) H GLY 94 - QD1 LEU 29 far 0 65 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (5.98, 0.96, 25.10 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 10837 from cnoeabs.peaks (7.06, 0.96, 25.10 ppm; 5.81 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 67 + QD1 LEU 29 OK 95 100 100 95 4.6-5.3 4.4/8063=40...(12) H MET 68 + QD1 LEU 29 OK 93 93 100 100 2.1-3.0 3.6/9779=88...(14) QD TYR 70 - QD1 LEU 29 far 0 71 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 10838 from cnoeabs.peaks (7.70, 3.94, 58.31 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: H GLU 28 + HA LEU 29 OK 99 99 100 100 4.2-4.5 6113/3.0=87...(10) Violated in 0 structures by 0.00 A. Peak 10840 from cnoeabs.peaks (8.54, 0.91, 23.00 ppm; 5.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 10841 from cnoeabs.peaks (1.29, 0.91, 23.00 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: HG3 LYS 24 - QD2 LEU 29 far 0 97 0 - 6.2-7.7 HG12 ILE 58 - QD2 LEU 29 far 0 99 0 - 8.8-9.5 HG13 ILE 58 - QD2 LEU 29 far 0 100 0 - 9.5-9.8 Violated in 20 structures by 2.72 A. Peak 10842 from cnoeabs.peaks (1.66, 0.91, 23.00 ppm; 4.21 A increased from 3.74 A): 2 out of 7 assignments used, quality = 0.84: HB3 LEU 26 + QD2 LEU 29 OK 78 78 100 100 3.9-4.1 10843/2.1=68...(27) HB2 LEU 95 + QD2 LEU 29 OK 29 99 100 29 4.3-4.5 10843/2.1=9...(5) HB2 MET 68 - QD2 LEU 29 far 0 100 0 - 5.8-6.1 HD2 LYS 24 - QD2 LEU 29 far 0 60 0 - 6.0-8.8 HG LEU 97 - QD2 LEU 29 far 0 68 0 - 7.2-7.7 HB VAL 71 - QD2 LEU 29 far 0 99 0 - 8.2-8.7 HB2 PRO 57 - QD2 LEU 29 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10843 from cnoeabs.peaks (1.65, 0.96, 25.10 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.87: HB3 LEU 26 + QD1 LEU 29 OK 87 87 100 100 2.7-3.8 3.0/8060=68, 3.2/8075=65...(27) HB2 LEU 95 - QD1 LEU 29 poor 12 96 25 49 4.5-5.0 1969/9779=18...(6) HB2 MET 68 - QD1 LEU 29 far 0 99 0 - 4.7-5.5 HB VAL 71 - QD1 LEU 29 far 0 96 0 - 6.3-7.2 HD2 LYS 24 - QD1 LEU 29 far 0 71 0 - 7.8-10.6 HG3 LYS 34 - QD1 LEU 29 far 0 71 0 - 8.5-9.3 HB2 PRO 57 - QD1 LEU 29 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 10844 from cnoeabs.peaks (2.38, 0.96, 25.10 ppm; 5.17 A increased from 4.59 A): 2 out of 6 assignments used, quality = 0.96: HG3 GLN 25 + QD1 LEU 29 OK 86 90 95 100 4.4-6.0 ~8073=52, ~10532=48...(22) HG2 GLN 25 + QD1 LEU 29 OK 70 100 70 100 4.9-6.2 10532/2.1=57, ~8073=52...(21) HG3 MET 59 - QD1 LEU 29 far 0 100 0 - 8.1-11.3 HG3 GLU 37 - QD1 LEU 29 far 0 100 0 - 8.5-10.5 HG2 MET 59 - QD1 LEU 29 far 0 100 0 - 8.5-10.2 HB ILE 91 - QD1 LEU 29 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10847 from cnoeabs.peaks (2.43, 3.94, 58.31 ppm; 5.16 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.88: HG2 MET 68 + HA LEU 29 OK 88 100 100 88 4.4-5.2 9915/4.0=55...(8) HG3 GLU 28 - HA LEU 29 far 0 81 0 - 6.6-7.0 Violated in 2 structures by 0.00 A. Peak 10848 from cnoeabs.peaks (3.01, 3.94, 58.31 ppm; 6.45 A): 2 out of 2 assignments used, quality = 0.78: HD3 ARG 35 + HA LEU 29 OK 59 99 75 80 5.0-7.9 8057/3.0=33, ~6126=22...(8) HB2 ASP 30 + HA LEU 29 OK 46 63 100 74 5.8-6.4 1.8/2748=23, ~574=15...(9) Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (4.06, 0.91, 23.00 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 26 + QD2 LEU 29 OK 96 97 100 99 1.8-1.9 8060/2.1=58, 9769/2.1=50...(26) HA GLN 25 + QD2 LEU 29 OK 77 87 100 89 3.3-3.9 10940=27, 3.9/8066=24...(14) HA LYS 24 - QD2 LEU 29 far 0 100 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 10852 from cnoeabs.peaks (6.91, 2.22, 29.57 ppm; 5.86 A): 2 out of 3 assignments used, quality = 1.00: H LEU 29 + HB2 GLU 28 OK 100 100 100 100 4.1-4.5 4.3=100 HE21 GLN 25 + HB2 GLU 28 OK 36 93 65 59 4.0-9.0 5.5/8052=50, 324/1.8=18 HE21 GLN 22 - HB2 GLU 28 far 0 99 0 - 7.3-11.6 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (6.91, 2.45, 36.00 ppm; 5.81 A): 1 out of 4 assignments used, quality = 1.00: H LEU 29 + HG3 GLU 28 OK 100 100 100 100 5.2-5.6 3.6/309=96, 6113/6112=92...(8) HE21 GLN 25 - HG3 GLU 28 far 8 85 10 - 6.0-9.6 HE21 GLN 22 - HG3 GLU 28 far 5 96 5 - 6.2-9.4 QD PHE 23 - HG3 GLU 28 far 0 68 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 10855 from cnoeabs.peaks (7.81, 2.45, 36.00 ppm; 5.36 A increased from 5.04 A): 1 out of 3 assignments used, quality = 0.99: H TYR 27 + HG3 GLU 28 OK 99 99 100 100 4.3-5.2 3.1/6112=89, 3.9/8049=72...(14) H LEU 26 - HG3 GLU 28 far 0 93 0 - 6.1-7.2 H TRP 17 - HG3 GLU 28 far 0 71 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 10860 from cnoeabs.peaks (4.03, 1.86, 29.57 ppm; 4.59 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.92: HA GLN 25 + HB3 GLU 28 OK 92 99 100 94 2.9-4.5 8052/1.8=64...(7) HA LYS 24 - HB3 GLU 28 poor 12 71 30 55 4.7-6.9 8053/3.0=28, 8052/1.8=18...(4) Violated in 0 structures by 0.00 A. Peak 10861 from cnoeabs.peaks (3.06, 2.45, 36.00 ppm; 5.78 A): 1 out of 2 assignments used, quality = 1.00: HB2 TYR 27 + HG3 GLU 28 OK 100 100 100 100 3.2-4.8 1.8/8049=100...(9) HB3 ASP 30 - HG3 GLU 28 far 0 98 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10862 from cnoeabs.peaks (1.30, 2.45, 36.00 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HG3 GLU 28 OK 100 100 100 100 2.4-4.7 11372=92, 1.8/8054=86...(10) Violated in 0 structures by 0.00 A. Peak 10863 from cnoeabs.peaks (1.63, 2.45, 36.00 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HG3 GLU 28 OK 99 100 100 99 2.1-5.2 3.0/8054=81...(8) HB3 LEU 26 - HG3 GLU 28 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 10864 from cnoeabs.peaks (0.94, 4.07, 57.28 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 29 + HA LEU 26 OK 90 90 100 100 2.0-2.9 8060=85, 2.1/9769=61...(24) QG2 VAL 63 + HA LEU 26 OK 75 85 95 93 3.7-4.3 10866/2.9=49...(15) HG3 ARG 35 - HA LEU 26 far 0 92 0 - 4.6-8.0 HG3 ARG 35 - HA LYS 34 far 0 90 0 - 4.8-7.6 QD1 LEU 29 - HA LYS 34 far 0 88 0 - 8.3-9.1 HB2 LEU 64 - HA LEU 26 far 0 65 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (0.90, 4.07, 57.28 ppm; 3.89 A): 3 out of 8 assignments used, quality = 0.99: QD2 LEU 29 + HA LEU 26 OK 93 93 100 100 1.8-1.9 2.1/8060=80, 2.1/9769=72...(26) QG2 VAL 80 + HA LEU 132 OK 75 75 100 100 1.7-1.9 8748=98, 9600/4511=75...(23) QG2 VAL 63 + HA LEU 26 OK 61 68 100 90 3.7-4.3 8367/2.9=33, ~9832=31...(16) QG1 VAL 63 - HA LEU 26 far 0 99 0 - 5.0-5.4 QG2 ILE 136 - HA LEU 132 far 0 61 0 - 6.9-7.1 QG1 VAL 53 - HA LEU 26 far 0 100 0 - 7.8-8.4 HB2 LEU 64 - HA LEU 26 far 0 87 0 - 8.8-9.3 QD1 LEU 97 - HA LEU 26 far 0 83 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 10870 from cnoeabs.peaks (0.69, 4.07, 57.28 ppm; 5.02 A): 2 out of 6 assignments used, quality = 0.87: QD2 LEU 39 + HA LEU 26 OK 67 68 100 99 3.7-4.9 2.1/10872=50, ~10905=46...(16) QD1 ILE 83 + HA LEU 132 OK 59 59 100 100 3.2-3.8 10317/4586=88...(9) QD2 LEU 66 - HA LEU 26 far 11 71 15 - 4.7-6.6 QD2 LEU 39 - HA LYS 34 far 0 66 0 - 7.9-8.2 QD2 LEU 87 - HA LEU 132 far 0 63 0 - 9.5-12.0 QD1 LEU 87 - HA LEU 132 far 0 64 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 10871 from cnoeabs.peaks (0.59, 4.07, 57.28 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.97: QD1 ILE 56 + HA LEU 26 OK 89 100 90 99 4.4-5.3 10595/276=67...(12) QD1 LEU 132 + HA LEU 132 OK 76 76 100 100 2.0-2.5 4.0=100 QD2 LEU 79 - HA LEU 132 far 5 46 10 - 4.8-5.5 QD1 LEU 66 - HA LEU 26 far 0 89 0 - 6.6-7.4 QG2 ILE 58 - HA LEU 26 far 0 92 0 - 9.5-9.8 QG1 VAL 71 - HA LYS 34 far 0 95 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 10872 from cnoeabs.peaks (0.02, 4.07, 57.28 ppm; 6.29 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HA LEU 26 OK 100 100 100 100 2.5-3.2 10907/268=93...(21) QD1 LEU 39 - HA LYS 34 far 0 99 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 10873 from cnoeabs.peaks (0.92, 2.07, 41.95 ppm; 5.89 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 63 + HB2 LEU 26 OK 100 100 100 100 3.8-4.5 8352/3.0=99, 8367/3.9=89...(17) QD2 LEU 29 + HB2 LEU 26 OK 99 99 100 100 4.2-4.4 8074/3.2=92, ~8060=79...(28) QG1 VAL 63 + HB2 LEU 26 OK 90 90 100 100 5.0-5.5 ~8352=79, 9870/3.0=79...(21) QG1 VAL 53 - HB2 LEU 26 poor 11 89 30 40 6.2-7.1 10632/4742=18...(4) Violated in 0 structures by 0.00 A. Peak 10874 from cnoeabs.peaks (0.03, 2.07, 41.95 ppm; 6.70 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + HB2 LEU 26 OK 96 96 100 100 3.2-3.7 10905/1.8=98...(25) Violated in 0 structures by 0.00 A. Peak 10875 from cnoeabs.peaks (7.65, 1.18, 24.43 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.96: H LEU 66 + QD1 LEU 26 OK 96 97 100 100 2.4-3.2 8379=88, 11443/2.1=58...(19) H VAL 82 - HG2 LYS 76 far 0 44 0 - 5.8-6.4 H LYS 93 - HG2 LYS 76 far 0 29 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 10876 from cnoeabs.peaks (7.30, 1.18, 24.43 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.96: H PHE 67 + QD1 LEU 26 OK 96 96 100 100 3.3-3.9 8408=87, 11233/2.1=67...(18) QD TYR 115 - QD1 LEU 26 poor 20 100 20 - 4.4-5.7 H ASP 30 - QD1 LEU 26 far 0 100 0 - 7.5-8.2 H GLU 81 - HG2 LYS 76 far 0 31 0 - 8.1-8.8 H ARG 35 - QD1 LEU 26 far 0 99 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 10877 from cnoeabs.peaks (6.79, 1.18, 24.43 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.57: H LYS 76 + HG2 LYS 76 OK 57 57 100 100 1.9-2.6 2284/1.8=90, 6814=87...(36) QE TYR 112 - HG2 LYS 76 far 0 57 0 - 7.3-8.0 HZ3 TRP 17 - QD1 LEU 26 far 0 93 0 - 8.3-19.1 QE TYR 112 - QD1 LEU 26 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 10878 from cnoeabs.peaks (7.66, 1.08, 26.57 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.92: H LEU 66 + QD2 LEU 26 OK 92 92 100 100 1.9-2.4 11443=87, 10875/2.1=83...(16) H LEU 66 - HG2 ARG 35 far 0 89 0 - 7.0-10.4 H LEU 97 - QD2 LEU 26 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10880 from cnoeabs.peaks (7.21, 1.08, 26.57 ppm; 5.10 A): 4 out of 7 assignments used, quality = 0.95: H LYS 36 + HG2 ARG 35 OK 84 84 100 100 1.9-5.2 6195/3.9=64, 6198=63...(19) H GLU 37 + HG2 ARG 35 OK 42 96 45 97 4.3-7.1 6215/3.9=66, 3.9/6198=53...(7) QD TYR 27 + QD2 LEU 26 OK 24 100 35 70 5.1-6.5 4.6/282=31...(8) QD TYR 27 + HG2 ARG 35 OK 24 98 40 61 3.9-7.0 3.7/8044=39...(6) HE3 TRP 17 - QD2 LEU 26 far 0 97 0 - 7.5-16.4 H LYS 36 - QD2 LEU 26 far 0 87 0 - 7.8-8.7 H GLU 37 - QD2 LEU 26 far 0 98 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 10881 from cnoeabs.peaks (6.98, 1.08, 26.57 ppm; 3.91 A): 0 out of 7 assignments used, quality = 0.00: QD PHE 38 - HG2 ARG 35 far 4 78 5 - 4.4-7.5 QE PHE 43 - QD2 LEU 26 far 0 96 0 - 4.6-4.9 HZ PHE 67 - HG2 ARG 35 far 0 91 0 - 5.3-7.2 QD PHE 38 - QD2 LEU 26 far 0 81 0 - 6.1-6.5 QE PHE 43 - HG2 ARG 35 far 0 93 0 - 6.9-9.9 HH2 TRP 17 - QD2 LEU 26 far 0 96 0 - 7.7-18.1 HZ PHE 67 - QD2 LEU 26 far 0 93 0 - 9.0-9.8 Violated in 19 structures by 0.45 A. Peak 10882 from cnoeabs.peaks (6.92, 1.08, 26.57 ppm; 4.45 A): 3 out of 9 assignments used, quality = 0.95: H LEU 29 + QD2 LEU 26 OK 73 99 95 78 4.7-5.1 10890/276=31...(8) QD PHE 23 + QD2 LEU 26 OK 58 81 100 72 3.0-4.5 8097/3.8=30...(10) H LEU 29 + HG2 ARG 35 OK 54 97 90 62 2.6-5.6 6126/1.8=27, 8057/3.0=19...(8) HE21 GLN 25 - QD2 LEU 26 far 7 73 10 - 1.8-6.3 HE21 GLN 22 - QD2 LEU 26 far 0 89 0 - 5.4-9.9 HE21 GLN 25 - HG2 ARG 35 far 0 70 0 - 7.0-13.7 HE21 GLN 22 - HG2 ARG 35 far 0 86 0 - 7.9-12.4 QD TYR 112 - QD2 LEU 26 far 0 96 0 - 8.1-8.7 QD PHE 23 - HG2 ARG 35 far 0 78 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 10883 from cnoeabs.peaks (6.73, 1.08, 26.57 ppm; 4.39 A increased from 3.69 A): 1 out of 3 assignments used, quality = 0.88: HZ PHE 43 + QD2 LEU 26 OK 88 92 100 96 3.9-4.3 8260/10595=56...(9) HZ PHE 43 - HG2 ARG 35 far 0 89 0 - 7.0-10.2 QE TYR 70 - QD2 LEU 26 far 0 73 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 10889 from cnoeabs.peaks (7.21, 4.07, 57.28 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.95: H GLU 37 + HA LYS 34 OK 83 97 100 86 3.1-3.5 6229/10582=40...(11) H LYS 36 + HA LYS 34 OK 71 85 100 84 3.9-4.1 6194/3.6=45...(10) QD TYR 27 - HA LEU 26 far 0 100 0 - 4.5-6.2 H LYS 36 - HA LEU 26 far 0 87 0 - 7.5-9.2 QD TYR 27 - HA LYS 34 far 0 99 0 - 7.9-9.4 H GLU 37 - HA LEU 26 far 0 98 0 - 9.1-10.7 HE3 TRP 17 - HA LEU 26 far 0 97 0 - 9.7-20.7 Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (6.94, 4.07, 57.28 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.57: H LEU 29 + HA LEU 26 OK 57 60 100 95 3.6-4.1 4.6/8060=57, 5.2/9769=46...(9) QD PHE 23 - HA LEU 26 far 10 100 10 - 5.1-5.6 QD PHE 38 - HA LYS 34 far 0 71 0 - 6.2-6.4 QD PHE 38 - HA LEU 26 far 0 73 0 - 7.0-8.0 QD TYR 112 - HA LEU 132 far 0 72 0 - 8.3-9.0 HD21 ASN 139 - HA LEU 132 far 0 73 0 - 8.5-9.1 H LEU 29 - HA LYS 34 far 0 58 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 10897 from cnoeabs.peaks (8.28, 1.08, 26.57 ppm; 5.64 A): 4 out of 9 assignments used, quality = 1.00: H LEU 64 + QD2 LEU 26 OK 95 99 100 96 4.2-4.6 1797/10919=73...(6) H GLN 25 + QD2 LEU 26 OK 88 98 100 90 4.4-5.7 4.7/6085=44...(11) H ASP 32 + HG2 ARG 35 OK 69 75 100 91 2.3-5.4 11626/4.5=63...(5) H LEU 39 + HG2 ARG 35 OK 51 93 55 99 4.3-7.4 6252/3.9=71, 4.3/8111=70...(14) H LEU 39 - QD2 LEU 26 far 0 96 0 - 6.6-7.2 H VAL 71 - QD2 LEU 26 far 0 93 0 - 8.4-9.1 H VAL 71 - HG2 ARG 35 far 0 91 0 - 8.4-11.6 H ASP 32 - QD2 LEU 26 far 0 78 0 - 8.7-9.4 H GLN 25 - HG2 ARG 35 far 0 96 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 10898 from cnoeabs.peaks (6.65, 1.08, 26.57 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QD2 LEU 26 far 0 100 0 - 9.3-11.6 Violated in 20 structures by 5.42 A. Peak 10899 from cnoeabs.peaks (3.82, 1.08, 26.57 ppm; 5.67 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 26 OK 100 100 100 100 4.3-4.7 2.8/11443=97...(16) HA TYR 27 + QD2 LEU 26 OK 57 57 100 100 5.3-5.7 4.9/276=75...(24) HA TYR 27 + HG2 ARG 35 OK 47 55 100 86 2.7-5.2 8116/8111=57, 8044=28...(10) HA MET 68 - HG2 ARG 35 far 0 73 0 - 6.6-9.7 HA MET 68 - QD2 LEU 26 far 0 76 0 - 7.1-7.7 HA LEU 66 - HG2 ARG 35 far 0 98 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 10900 from cnoeabs.peaks (4.17, 1.08, 26.57 ppm; 5.22 A): 2 out of 5 assignments used, quality = 0.74: HA LEU 64 + QD2 LEU 26 OK 64 100 100 64 4.6-4.8 9831/10570=25...(6) HA PHE 67 + QD2 LEU 26 OK 27 68 40 100 5.6-6.2 2.8/10557=71, ~8408=63...(14) HA PHE 67 - HG2 ARG 35 far 10 65 15 - 4.9-8.4 HA PHE 38 - HG2 ARG 35 far 0 99 0 - 7.0-9.6 HA PHE 38 - QD2 LEU 26 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 10901 from cnoeabs.peaks (4.35, 1.08, 26.57 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 2.0-2.4 10818=82, 10562/2.1=64...(21) HA ASP 65 - HG2 ARG 35 far 0 99 0 - 6.7-10.1 HA TYR 70 - QD2 LEU 26 far 0 60 0 - 9.4-10.0 HA ASN 96 - QD2 LEU 26 far 0 78 0 - 9.5-10.2 HB THR 18 - QD2 LEU 26 far 0 60 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 10902 from cnoeabs.peaks (4.35, 1.18, 24.43 ppm; 4.26 A increased from 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 65 + QD1 LEU 26 OK 100 100 100 100 3.8-4.3 10901/2.1=80...(20) HA3 GLY 77 - HG2 LYS 76 far 0 57 0 - 6.3-6.6 HA TYR 70 - HG2 LYS 76 far 0 34 0 - 7.9-8.3 HA TYR 70 - QD1 LEU 26 far 0 71 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 10903 from cnoeabs.peaks (3.03, 1.08, 26.57 ppm; 5.59 A): 4 out of 10 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 26 OK 96 96 100 100 3.4-4.7 3.0/10901=94...(21) HB2 PHE 67 + QD2 LEU 26 OK 94 96 100 98 4.4-5.3 3.7/10557=70...(13) HD3 ARG 35 + HG2 ARG 35 OK 91 91 100 100 2.2-3.0 3.0=100 HB2 PHE 67 + HG2 ARG 35 OK 62 93 95 70 2.7-6.2 11622/3.9=23...(10) HD3 ARG 35 - QD2 LEU 26 poor 11 93 25 48 5.1-8.4 3.8/606=17...(7) HB3 ASP 65 - HG2 ARG 35 poor 10 93 30 34 5.4-11.1 8115/8111=22, 8383/616=8 HE3 LYS 36 - HG2 ARG 35 far 9 89 10 - 5.9-9.6 HE2 LYS 36 - HG2 ARG 35 far 5 91 5 - 4.5-9.6 HE3 LYS 34 - HG2 ARG 35 far 0 57 0 - 8.3-11.3 HE2 LYS 34 - HG2 ARG 35 far 0 68 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 10904 from cnoeabs.peaks (3.04, 1.18, 24.43 ppm; 5.72 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 26 OK 99 100 100 99 4.4-5.2 3.7/10876=86...(13) HB3 ASP 65 + QD1 LEU 26 OK 85 100 85 100 5.3-6.4 3.0/10562=93...(18) HB2 TYR 27 - QD1 LEU 26 poor 16 78 20 - 6.2-7.2 HD3 ARG 35 - QD1 LEU 26 far 12 78 15 - 5.4-9.1 Violated in 0 structures by 0.00 A. Peak 10905 from cnoeabs.peaks (0.03, 1.64, 41.95 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HB3 LEU 26 OK 100 100 100 100 1.8-2.2 8113/3.0=83...(23) QD1 LEU 39 - HB3 LEU 64 far 0 52 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (0.93, 1.18, 24.43 ppm; 3.51 A increased from 3.12 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 63 + QD1 LEU 26 OK 99 100 100 99 3.3-3.7 8352/2.1=67...(20) QD2 LEU 29 + QD1 LEU 26 OK 95 96 100 99 3.8-4.1 2.1/8075=65, 8074=34...(21) QG1 VAL 53 + QD1 LEU 26 OK 23 81 100 29 3.6-4.1 9871=9, 11305/9932=6...(7) QG2 ILE 91 - HG2 LYS 76 far 0 57 0 - 4.3-5.1 QG1 VAL 63 - QD1 LEU 26 far 0 83 0 - 5.1-5.3 HB2 LEU 64 - QD1 LEU 26 far 0 99 0 - 6.9-7.3 QG2 ILE 91 - QD1 LEU 26 far 0 100 0 - 8.6-9.1 HB2 LEU 108 - HG2 LYS 76 far 0 57 0 - 9.2-10.2 HB2 LEU 108 - QD1 LEU 26 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10907 from cnoeabs.peaks (0.03, 1.18, 24.43 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 39 + QD1 LEU 26 OK 100 100 100 100 2.0-2.6 8112=79, 8113/2.1=75...(31) Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (0.89, 1.08, 26.57 ppm; 3.07 A): 3 out of 13 assignments used, quality = 0.95: QG2 ILE 56 + QD2 LEU 26 OK 70 73 100 95 2.6-3.2 3.1/10911=47...(31) QD2 LEU 29 + QD2 LEU 26 OK 66 71 100 94 1.8-2.0 ~8075=28, ~8075=28...(20) QG1 VAL 63 + QD2 LEU 26 OK 47 89 60 89 3.0-3.9 2.1/10919=29, ~8352=28...(18) QD2 LEU 29 - HG2 ARG 35 far 0 68 0 - 4.4-7.4 QG1 VAL 53 - QD2 LEU 26 far 0 90 0 - 5.3-5.9 HB2 LEU 64 - QD2 LEU 26 far 0 60 0 - 5.6-5.9 QD1 LEU 97 - QD2 LEU 26 far 0 98 0 - 6.2-7.2 HB3 LEU 42 - QD2 LEU 26 far 0 81 0 - 7.4-8.0 HB3 LEU 42 - HG2 ARG 35 far 0 78 0 - 8.2-11.4 QD1 ILE 101 - QD2 LEU 26 far 0 100 0 - 8.6-9.3 QG1 VAL 63 - HG2 ARG 35 far 0 86 0 - 9.1-11.4 QG2 ILE 56 - HG2 ARG 35 far 0 70 0 - 9.3-12.1 QG2 ILE 101 - QD2 LEU 26 far 0 99 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 10909 from cnoeabs.peaks (0.95, 1.08, 26.57 ppm; 3.64 A): 4 out of 9 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 26 OK 94 95 100 100 1.8-2.1 8075/2.1=65, 8060/276=44...(28) HG3 ARG 35 + HG2 ARG 35 OK 93 93 100 100 1.8-1.8 1.8=100 QG2 VAL 63 + QD2 LEU 26 OK 77 78 100 99 1.7-2.5 8352/2.1=49...(20) QD1 LEU 29 + HG2 ARG 35 OK 26 92 40 72 3.2-6.1 607/2.9=16...(15) HG3 ARG 35 - QD2 LEU 26 far 0 96 0 - 5.2-8.2 HB2 LEU 64 - QD2 LEU 26 far 0 57 0 - 5.6-5.9 QG2 ILE 91 - QD2 LEU 26 far 0 78 0 - 7.8-8.3 QG2 VAL 63 - HG2 ARG 35 far 0 75 0 - 8.1-10.5 HB2 LEU 108 - QD2 LEU 26 far 0 83 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 10910 from cnoeabs.peaks (0.66, 1.08, 26.57 ppm; 3.51 A increased from 2.81 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 39 + QD2 LEU 26 OK 100 100 100 100 3.1-3.4 8121=87, 2.1/10574=60...(34) QD2 LEU 66 + QD2 LEU 26 OK 85 100 85 100 2.1-4.2 2.1/11466=59...(23) QD2 LEU 39 - HG2 ARG 35 far 5 99 5 - 4.1-6.8 QD2 LEU 66 - HG2 ARG 35 far 0 98 0 - 7.8-10.5 HB3 LEU 116 - QD2 LEU 26 far 0 93 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 10911 from cnoeabs.peaks (0.58, 1.08, 26.57 ppm; 3.06 A): 1 out of 8 assignments used, quality = 0.91: QD1 ILE 56 + QD2 LEU 26 OK 91 92 100 99 2.2-3.1 10595=64, 11464/2.1=36...(36) QD1 LEU 66 - QD2 LEU 26 far 0 99 0 - 4.0-4.6 QD1 ILE 58 - QD2 LEU 26 far 0 73 0 - 4.9-5.8 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 6.6-7.2 QG1 VAL 71 - HG2 ARG 35 far 0 99 0 - 7.9-10.0 QD1 ILE 56 - HG2 ARG 35 far 0 89 0 - 8.3-10.7 QD1 LEU 66 - HG2 ARG 35 far 0 98 0 - 8.6-11.5 QG1 VAL 71 - QD2 LEU 26 far 0 100 0 - 8.9-9.6 Violated in 1 structures by 0.00 A. Peak 10912 from cnoeabs.peaks (0.03, 1.08, 26.57 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 39 + QD2 LEU 26 OK 99 100 100 99 2.1-3.1 2.1/8121=58, 8113/2.1=49...(30) QD1 LEU 39 + HG2 ARG 35 OK 55 98 60 93 2.3-4.8 8111=38, 10977/2.9=22...(27) Violated in 0 structures by 0.00 A. Peak 10913 from cnoeabs.peaks (0.67, 1.18, 24.43 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 39 + QD1 LEU 26 OK 100 100 100 100 1.9-2.7 8121/2.1=68...(30) QD2 LEU 66 + QD1 LEU 26 OK 98 100 100 98 1.9-2.9 2.1/11467=50, 9863=44...(22) HB3 LEU 116 - QD1 LEU 26 far 0 99 0 - 7.7-8.8 QD1 ILE 83 - HG2 LYS 76 far 0 57 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 10914 from cnoeabs.peaks (0.58, 1.18, 24.43 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 66 + QD1 LEU 26 OK 97 97 100 100 3.8-4.4 2.1/11467=67...(22) QD1 ILE 56 + QD1 LEU 26 OK 96 97 100 100 1.8-2.1 10911/2.1=89...(30) QD1 ILE 58 - QD1 LEU 26 far 0 63 0 - 5.8-6.4 QG1 VAL 71 - HG2 LYS 76 far 0 57 0 - 6.2-6.5 QG2 ILE 58 - QD1 LEU 26 far 0 99 0 - 8.0-8.3 QG1 VAL 71 - QD1 LEU 26 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10915 from cnoeabs.peaks (0.03, 1.69, 26.81 ppm; 4.21 A increased from 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 39 + HG LEU 26 OK 100 100 100 100 3.8-4.2 8113=99, 10574/2.1=71...(25) Violated in 0 structures by 0.00 A. Peak 10917 from cnoeabs.peaks (2.15, 4.07, 57.19 ppm; 3.73 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 29 + HA LEU 26 OK 98 98 100 100 1.9-2.4 9769=93, 2.1/8060=74...(17) HB2 GLN 25 + HA LEU 26 OK 29 90 35 91 3.9-5.6 2.9/9775=30, 1.8/211=20...(22) HB2 GLN 133 - HA LEU 132 far 0 67 0 - 5.7-6.0 HB3 GLN 133 - HA LEU 132 far 0 68 0 - 5.8-6.0 HG2 PRO 129 - HA LEU 132 far 0 42 0 - 8.9-9.3 HG LEU 29 - HA LYS 34 far 0 99 0 - 9.6-11.1 HG2 GLU 81 - HA LEU 132 far 0 64 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10918 from cnoeabs.peaks (2.24, 4.07, 57.19 ppm; 4.33 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.81: HG2 GLU 37 + HA LYS 34 OK 81 99 100 82 1.9-4.3 3.0/10515=52...(6) HG2 MET 113 - HA LEU 132 far 0 62 0 - 5.9-8.9 HB2 GLU 28 - HA LEU 26 far 0 76 0 - 5.9-7.3 HG2 GLU 28 - HA LEU 26 far 0 83 0 - 7.5-7.9 HG3 PRO 129 - HA LEU 132 far 0 42 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 10919 from cnoeabs.peaks (1.99, 1.08, 26.57 ppm; 4.60 A increased from 4.33 A): 1 out of 7 assignments used, quality = 1.00: HB VAL 63 + QD2 LEU 26 OK 100 100 100 100 3.9-5.0 ~8352=64, ~9870=52...(17) HB2 LYS 34 - HG2 ARG 35 far 0 57 0 - 5.7-7.3 HB2 GLU 37 - HG2 ARG 35 far 0 78 0 - 6.3-9.6 QE MET 59 - QD2 LEU 26 far 0 100 0 - 6.4-8.2 HB3 GLU 37 - HG2 ARG 35 far 0 84 0 - 7.8-10.4 HB2 GLN 111 - QD2 LEU 26 far 0 100 0 - 7.9-8.9 QE MET 11 - QD2 LEU 26 far 0 97 0 - 8.2-13.5 Violated in 2 structures by 0.02 A. Peak 10926 from cnoeabs.peaks (8.27, 4.04, 58.58 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 25 + HA GLN 25 OK 100 100 100 100 2.7-2.7 2.9=100 H LEU 64 - HA GLN 25 far 0 90 0 - 8.8-9.4 H THR 18 - HA GLN 25 far 0 63 0 - 9.2-15.7 H ASP 32 - HA GLN 25 far 0 95 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (8.27, 2.17, 28.45 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: H GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.4-2.9 4.0=100 H LEU 64 - HB2 GLN 25 far 0 89 0 - 6.1-7.9 H ALA 105 - HB3 LYS 86 far 0 62 0 - 7.0-9.5 H THR 18 - HB2 GLN 25 far 0 60 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (8.28, 2.10, 28.45 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: H GLN 25 + HB3 GLN 25 OK 99 99 100 100 2.2-2.6 4.0=100 H LEU 64 - HB3 GLN 25 far 0 97 0 - 6.5-7.7 H THR 18 - HB3 GLN 25 far 0 78 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 10929 from cnoeabs.peaks (8.29, 2.38, 33.89 ppm; 5.06 A): 3 out of 6 assignments used, quality = 0.99: H GLN 25 + HG2 GLN 25 OK 93 93 100 100 4.4-4.6 4.9=100 H GLN 25 + HG3 GLN 25 OK 67 67 100 100 4.4-4.6 4.9=100 H LEU 64 + HG2 GLN 25 OK 34 100 50 68 5.3-7.2 4.4/8361=42...(3) H LEU 64 - HG3 GLN 25 far 0 77 0 - 5.8-7.4 H ASP 32 - HG2 GLN 25 far 0 65 0 - 9.9-13.0 H THR 18 - HG2 GLN 25 far 0 93 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 10930 from cnoeabs.peaks (8.29, 2.40, 33.89 ppm; 5.42 A): 3 out of 6 assignments used, quality = 0.99: H GLN 25 + HG3 GLN 25 OK 93 93 100 100 4.4-4.6 4.9=100 H GLN 25 + HG2 GLN 25 OK 70 70 100 100 4.4-4.6 4.9=100 H LEU 64 + HG2 GLN 25 OK 47 80 85 69 5.3-7.2 4.4/8361=44...(3) H LEU 64 - HG3 GLN 25 far 10 100 10 - 5.8-7.4 H ASP 32 - HG2 GLN 25 far 0 46 0 - 9.9-13.0 H THR 18 - HG2 GLN 25 far 0 70 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 10931 from cnoeabs.peaks (7.51, 2.40, 33.89 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 25 + HG3 GLN 25 OK 99 99 100 100 2.1-3.4 3.5=100 HE22 GLN 25 + HG2 GLN 25 OK 77 77 100 100 2.9-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 10932 from cnoeabs.peaks (6.89, 2.38, 33.89 ppm; 4.16 A): 2 out of 10 assignments used, quality = 1.00: HE21 GLN 25 + HG2 GLN 25 OK 100 100 100 100 3.2-4.1 3.5=100 HE21 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.1-3.9 3.5=100 H LEU 29 - HG2 GLN 25 far 0 89 0 - 4.9-7.2 H LEU 29 - HG3 GLN 25 far 0 62 0 - 4.9-6.6 HZ PHE 23 - HG2 GLN 25 far 0 94 0 - 6.1-9.7 HZ PHE 23 - HG3 GLN 25 far 0 68 0 - 7.3-9.2 HE21 GLN 22 - HG2 GLN 25 far 0 99 0 - 7.8-12.0 HD2 HIS 14 - HG2 GLN 25 far 0 100 0 - 8.4-16.9 HE21 GLN 22 - HG3 GLN 25 far 0 74 0 - 8.5-11.5 HD2 HIS 14 - HG3 GLN 25 far 0 76 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 10937 from cnoeabs.peaks (0.92, 2.40, 33.89 ppm; 3.29 A): 6 out of 10 assignments used, quality = 1.00: QG2 VAL 63 + HG3 GLN 25 OK 98 99 100 99 2.3-3.6 8360=48, 9867/2.9=44...(27) QD2 LEU 29 + HG3 GLN 25 OK 95 100 100 95 2.0-3.6 8066=46, 10532/1.8=38...(19) QG1 VAL 63 + HG3 GLN 25 OK 93 95 100 98 2.0-3.3 9873/2.9=43, 8361/1.8=33...(24) QG2 VAL 63 + HG2 GLN 25 OK 73 78 95 99 1.9-4.0 8360=46, 9867/2.9=44...(27) QD2 LEU 29 + HG2 GLN 25 OK 72 79 95 95 2.4-4.0 10532=49, 8066/1.8=41...(16) QG1 VAL 63 + HG2 GLN 25 OK 70 72 100 98 1.8-3.3 9873/2.9=43, 8361=37...(23) HB2 LEU 64 - HG2 GLN 25 far 0 81 0 - 7.3-9.0 HB2 LEU 64 - HG3 GLN 25 far 0 100 0 - 7.5-9.3 QG1 VAL 53 - HG2 GLN 25 far 0 70 0 - 8.9-10.5 QG1 VAL 53 - HG3 GLN 25 far 0 93 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 10938 from cnoeabs.peaks (0.93, 2.10, 28.45 ppm; 3.58 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 63 + HB3 GLN 25 OK 100 100 100 100 2.7-4.0 9867=70, 9830/1.8=58...(26) QG1 VAL 63 + HB3 GLN 25 OK 82 83 100 99 1.9-2.5 9873/1.8=54, 2.1/9867=51...(23) QD2 LEU 29 + HB3 GLN 25 OK 62 96 70 93 3.6-4.6 8066/2.9=34...(16) QG1 VAL 53 - HB3 GLN 25 far 0 81 0 - 8.4-10.6 QG1 VAL 53 - HG2 PRO 118 far 0 47 0 - 8.7-9.8 HB2 LEU 64 - HB3 GLN 25 far 0 99 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 10939 from cnoeabs.peaks (0.93, 2.17, 28.45 ppm; 4.11 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 63 + HB2 GLN 25 OK 100 100 100 100 2.2-4.5 9867/1.8=85, 9830=76...(25) QD2 LEU 29 + HB2 GLN 25 OK 83 96 90 97 2.9-4.8 8066/2.9=42, 8073/4.4=41...(13) QG1 VAL 63 + HB2 GLN 25 OK 83 83 100 100 1.9-2.8 9873=60, 2.1/9830=55...(23) HB2 LEU 64 - HB2 GLN 25 far 0 99 0 - 8.2-10.4 QG1 VAL 53 - HB2 GLN 25 far 0 81 0 - 8.3-10.7 QG2 ILE 91 - HB3 LYS 86 far 0 78 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 10940 from cnoeabs.peaks (0.93, 4.04, 58.58 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 29 + HA GLN 25 OK 92 96 100 96 3.3-3.9 10537=40, 8073/201=36...(14) QG1 VAL 63 + HA GLN 25 OK 77 83 95 98 4.1-4.5 9873/2.9=46, ~9867=33...(18) QG2 VAL 63 - HA GLN 25 far 0 100 0 - 4.8-5.6 Violated in 0 structures by 0.00 A. Peak 10945 from cnoeabs.peaks (2.70, 2.00, 16.64 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.78: HB3 ASP 13 + QE MET 11 OK 78 85 100 91 2.5-4.0 1.8/8007=69...(6) HB3 ASP 16 - QE MET 11 far 0 99 0 - 6.0-11.8 Violated in 0 structures by 0.00 A. Peak 10946 from cnoeabs.peaks (2.95, 2.00, 16.64 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.94: HE3 LYS 61 + QE MET 11 OK 82 92 100 89 1.9-5.4 10879/43=60, 4.8/44=24...(9) HE2 LYS 61 + QE MET 11 OK 66 92 100 71 2.1-5.4 4.8/44=24, 3.0/10598=22...(8) HB2 HIS 14 - QE MET 11 far 4 71 5 - 5.4-8.3 Violated in 0 structures by 0.00 A. Peak 10947 from cnoeabs.peaks (6.97, 2.00, 16.64 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: HD2 HIS 10 - QE MET 11 far 10 100 10 - 5.4-7.8 HH2 TRP 17 - QE MET 11 far 0 78 0 - 5.7-7.8 Violated in 20 structures by 0.81 A. Peak 10948 from cnoeabs.peaks (9.98, 1.92, 27.30 ppm; 5.95 A increased from 5.60 A): 2 out of 2 assignments used, quality = 1.00: * HE1 TRP 17 + HG3 PRO 12 OK 100 100 100 100 4.2-6.0 8040/2.3=98, 8038/2.3=89...(12) HE1 TRP 17 + HG2 PRO 12 OK 100 100 100 100 4.5-6.0 8040/2.3=98, 8038/2.3=89...(11) Violated in 0 structures by 0.00 A. Peak 10949 from cnoeabs.peaks (9.98, 1.76, 31.89 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HB2 PRO 12 OK 100 100 100 100 2.6-4.2 8038/1.8=85...(10) Violated in 0 structures by 0.00 A. Peak 10950 from cnoeabs.peaks (9.96, 4.33, 63.12 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.83: * HE1 TRP 17 + HA PRO 12 OK 83 83 100 100 2.0-5.7 8040/2.3=68, 8038/2.3=60...(10) Violated in 1 structures by 0.00 A. Peak 10951 from cnoeabs.peaks (4.33, 2.52, 40.83 ppm; 5.08 A increased from 4.78 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 12 + HB2 ASP 13 OK 98 98 100 100 4.9-5.4 6003/6011=93, 8003=89...(4) Violated in 2 structures by 0.02 A. Peak 10952 from cnoeabs.peaks (7.06, 2.52, 40.83 ppm; 5.64 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 17 - HB2 ASP 13 poor 20 99 20 - 4.8-10.9 Violated in 18 structures by 2.86 A. Peak 10953 from cnoeabs.peaks (7.07, 2.68, 40.83 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.58: HD1 TRP 17 + HB3 ASP 16 OK 58 80 95 77 2.6-7.6 6049/4.6=76 QD TYR 70 - HB3 TYR 115 lone 10 82 95 12 5.9-7.9 4693/9858=10 HD1 TRP 17 - HB3 ASP 13 lone 1 97 30 2 3.3-10.3 H MET 68 - HB3 TYR 115 far 0 94 0 - 9.3-10.9 Violated in 4 structures by 0.05 A. Peak 10956 from cnoeabs.peaks (7.87, 2.99, 30.32 ppm; 3.88 A): 0 out of 1 assignment used, quality = 0.00: H TRP 17 - HB3 HIS 14 far 3 60 5 - 4.1-8.1 Violated in 20 structures by 2.72 A. Peak 10957 from cnoeabs.peaks (7.88, 6.90, 119.60 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 10958 from cnoeabs.peaks (6.56, 3.75, 45.33 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 10959 from cnoeabs.peaks (6.88, 3.75, 45.33 ppm; 6.80 A): 2 out of 10 assignments used, quality = 0.74: HZ PHE 23 + HA3 GLY 15 OK 55 100 90 61 2.8-7.9 9813/8285=28...(5) HZ PHE 23 + HA2 GLY 15 OK 43 100 75 57 4.2-8.3 9813/8285=29...(5) HE21 GLN 25 - HA2 GLY 15 poor 18 92 20 - 5.9-13.8 HE21 GLN 25 - HA3 GLY 15 far 14 92 15 - 6.3-15.6 HE21 GLN 62 - HA2 GLY 15 far 8 80 10 - 7.0-13.3 HD2 HIS 14 - HA3 GLY 15 lone 2 85 90 3 5.8-7.5 HD2 HIS 14 - HA2 GLY 15 lone 1 85 50 2 5.4-8.1 HE21 GLN 62 - HA3 GLY 15 far 0 81 0 - 7.7-14.7 HE21 GLN 111 - HA3 GLY 15 far 0 99 0 - 9.7-15.5 HE21 GLN 111 - HA2 GLY 15 far 0 99 0 - 9.8-15.9 Violated in 1 structures by 0.00 A. Peak 10960 from cnoeabs.peaks (7.06, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: HD1 TRP 17 + HA3 GLY 15 OK 79 100 95 83 3.2-7.5 ~8033=58, 2.6/11246=39 HD1 TRP 17 + HA2 GLY 15 OK 79 100 100 79 2.0-6.9 2.6/8033=55, ~11246=32, ~8033=28 Violated in 0 structures by 0.00 A. Peak 10961 from cnoeabs.peaks (7.83, 2.55, 40.90 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: H TRP 17 + HB2 ASP 16 OK 99 99 100 100 2.3-4.7 4.6=100 H LEU 26 - HB2 ASP 16 far 0 100 0 - 6.4-16.4 H ARG 55 - HB2 ASP 16 far 0 97 0 - 7.0-17.3 H TYR 27 - HB2 ASP 16 far 0 97 0 - 7.6-18.9 Violated in 0 structures by 0.00 A. Peak 10963 from cnoeabs.peaks (3.92, 8.49, 33.14 ppm; 4.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 10966 from cnoeabs.peaks (6.98, 1.81, 32.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.50: HD2 HIS 10 + HB2 MET 11 OK 50 100 100 50 3.9-6.8 8098/1.8=49 HH2 TRP 17 - HB2 MET 11 lone 1 89 30 2 5.6-10.8 Violated in 4 structures by 0.00 A. Peak 10967 from cnoeabs.peaks (8.21, 1.81, 32.13 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + HB2 MET 11 OK 100 100 100 100 3.0-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 10978 from cnoeabs.peaks (8.20, 3.05, 30.06 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.98: H MET 11 + HB2 HIS 10 OK 98 98 100 100 2.1-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 10979 from cnoeabs.peaks (8.20, 3.10, 30.06 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: H MET 11 + HB3 HIS 10 OK 100 100 100 100 1.9-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 10980 from cnoeabs.peaks (8.21, 4.61, 55.75 ppm; 3.60 A increased from 3.39 A): 1 out of 1 assignment used, quality = 1.00: H MET 11 + HA HIS 10 OK 100 100 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10986 from cnoeabs.peaks (6.65, 2.13, 32.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 10989 from cnoeabs.peaks (2.69, 4.09, 51.07 ppm; 5.06 A increased from 4.77 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD3 PRO 33 OK 100 100 100 100 3.9-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 10990 from cnoeabs.peaks (2.89, 4.09, 51.07 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 32 + HD3 PRO 33 OK 100 100 100 100 4.1-5.0 4.8=100 HD2 ARG 35 - HD3 PRO 33 poor 15 85 45 39 5.9-10.3 8093/441=23...(4) Violated in 0 structures by 0.00 A. Peak 10991 from cnoeabs.peaks (2.69, 4.05, 51.07 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.5-3.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 10992 from cnoeabs.peaks (2.91, 4.05, 51.07 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.81: HB3 ASP 32 + HD2 PRO 33 OK 81 81 100 100 2.8-4.1 4.8=100 HD2 ARG 35 - HD2 PRO 33 poor 13 100 40 33 5.2-9.5 8093/433=22, 10990/1.8=6...(4) Violated in 0 structures by 0.00 A. Peak 10994 from cnoeabs.peaks (1.50, 2.10, 27.30 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.2-3.0 6166/6159=89...(20) HG2 LYS 34 + HG3 PRO 33 OK 90 90 100 100 4.0-4.6 ~10968=72, ~10995=67...(20) Violated in 0 structures by 0.00 A. Peak 10995 from cnoeabs.peaks (1.62, 2.10, 27.30 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 34 + HG2 PRO 33 OK 100 100 100 100 3.5-4.6 6167/6159=85, 10968=52...(22) HG3 LYS 34 - HG3 PRO 33 poor 18 89 20 - 5.1-6.1 Violated in 0 structures by 0.00 A. Peak 10996 from cnoeabs.peaks (1.64, 2.09, 27.30 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.91: HG3 LYS 34 + HG2 PRO 33 OK 87 87 100 100 3.5-4.6 6167/6160=86, 10968=84...(22) HG3 LYS 34 + HG3 PRO 33 OK 30 99 30 100 5.1-6.1 10968/1.8=89...(20) Violated in 0 structures by 0.00 A. Peak 10997 from cnoeabs.peaks (1.50, 2.09, 27.30 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 34 + HG3 PRO 33 OK 100 100 100 100 4.0-4.6 ~10968=62, ~10995=56...(20) HG2 LYS 34 + HG2 PRO 33 OK 89 89 100 100 2.2-3.0 6166/6160=78...(20) Violated in 0 structures by 0.00 A. Peak 10998 from cnoeabs.peaks (6.55, 2.09, 32.16 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.72: QE TYR 117 + HB2 PRO 129 OK 72 72 100 100 3.6-4.2 9530/1.8=95, 9409/2.3=84...(6) HE22 GLN 22 - HB3 LYS 36 far 15 100 15 - 5.6-9.4 Violated in 0 structures by 0.00 A. Peak 10999 from cnoeabs.peaks (4.39, 3.01, 42.54 ppm; 4.42 A increased from 4.16 A): 2 out of 2 assignments used, quality = 0.78: HA PRO 33 + HE3 LYS 36 OK 58 73 95 83 1.9-5.1 9790/3.0=35...(10) HA PRO 33 + HE2 LYS 36 OK 47 73 80 81 3.1-5.6 9790/3.0=35...(10) Violated in 0 structures by 0.00 A. Peak 11000 from cnoeabs.peaks (6.98, 6.98, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 11001 from cnoeabs.peaks (3.06, 6.98, 119.60 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 10 + HD2 HIS 10 OK 99 99 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 11003 from cnoeabs.peaks (7.88, 3.10, 30.06 ppm; 5.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 11005 from cnoeabs.peaks (0.98, 3.90, 57.09 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.81: QG2 THR 51 + HA MET 46 OK 81 81 100 100 2.6-2.9 10661/8194=83...(14) QD2 LEU 116 - HA MET 46 poor 13 63 35 58 7.0-8.3 10232/1083=41...(3) QD1 LEU 116 - HA MET 46 far 0 98 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 11006 from cnoeabs.peaks (1.05, 2.72, 31.86 ppm; 5.92 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 4.3-4.9 10492/1085=98...(20) HB2 LEU 116 - HB3 MET 46 far 0 95 0 - 8.1-9.3 HG3 LYS 114 - HB3 MET 46 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 11007 from cnoeabs.peaks (1.06, 3.22, 34.70 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 53 + HG3 MET 46 OK 99 99 100 100 3.3-4.5 10699/3.3=94...(26) HB2 LEU 116 - HG3 MET 46 far 0 73 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 11008 from cnoeabs.peaks (0.51, 3.22, 34.70 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 42 + HG3 MET 46 OK 98 98 100 100 3.5-4.5 10494/3.3=90...(15) Violated in 0 structures by 0.00 A. Peak 11009 from cnoeabs.peaks (1.78, 0.86, 17.79 ppm; 4.11 A increased from 3.66 A): 2 out of 12 assignments used, quality = 1.00: HG2 PRO 57 + QG2 ILE 56 OK 99 99 100 100 3.8-4.0 11020=98, 2.3/8263=57...(23) HB3 MET 59 + QG2 ILE 101 OK 27 49 60 94 3.1-5.4 3.0/10140=28...(29) HB3 ARG 55 - QG2 ILE 56 far 0 100 0 - 5.4-6.1 HB3 MET 59 - QG2 ILE 56 far 0 100 0 - 5.6-7.3 HB3 ARG 145 - QG2 ILE 101 far 0 41 0 - 7.2-22.2 HB2 PRO 12 - QG2 ILE 56 far 0 87 0 - 7.7-15.5 HG LEU 39 - QG2 ILE 56 far 0 100 0 - 8.1-9.0 HG2 PRO 57 - QG2 ILE 101 far 0 47 0 - 8.1-9.5 HB3 LYS 24 - QG2 ILE 56 far 0 83 0 - 8.2-9.9 HG LEU 95 - QG2 ILE 101 far 0 36 0 - 8.8-9.2 HG LEU 95 - QG2 ILE 56 far 0 85 0 - 8.8-9.5 HB3 ARG 35 - QG2 ILE 56 far 0 97 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 11010 from cnoeabs.peaks (1.61, 0.86, 17.79 ppm; 3.63 A): 1 out of 11 assignments used, quality = 0.73: HB3 LEU 64 + QG2 ILE 56 OK 73 100 100 73 2.8-3.7 1830=33, 3.0/1838=20...(12) HB2 LEU 97 - QG2 ILE 101 far 0 47 0 - 4.6-5.2 HG LEU 108 - QG2 ILE 101 far 0 48 0 - 5.0-6.1 HB3 LEU 26 - QG2 ILE 56 far 0 73 0 - 5.2-6.0 HD3 LYS 61 - QG2 ILE 101 far 0 37 0 - 6.4-9.3 HB3 LEU 64 - QG2 ILE 101 far 0 48 0 - 7.0-8.3 HD2 LYS 61 - QG2 ILE 101 far 0 37 0 - 7.3-9.1 HD2 LYS 24 - QG2 ILE 56 far 0 89 0 - 8.6-12.1 HG LEU 108 - QG2 ILE 56 far 0 100 0 - 8.6-10.4 HB2 LEU 97 - QG2 ILE 56 far 0 99 0 - 8.7-9.6 HD3 LYS 61 - QG2 ILE 56 far 0 87 0 - 9.4-12.9 Violated in 1 structures by 0.00 A. Peak 11011 from cnoeabs.peaks (1.78, 0.63, 25.34 ppm; 3.42 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 57 + QD2 LEU 64 OK 100 100 100 100 2.2-2.5 8267=81, 1.8/11012=64...(25) HB3 MET 59 - QD2 LEU 64 far 0 100 0 - 4.0-5.7 HG LEU 95 - QD2 LEU 64 far 0 78 0 - 6.3-6.9 HB3 ARG 55 - QD2 LEU 64 far 0 99 0 - 8.0-8.7 HB3 LEU 72 - QD2 LEU 64 far 0 63 0 - 8.4-8.7 HG LEU 39 - QD2 LEU 64 far 0 99 0 - 9.0-9.6 HG LEU 72 - QD2 LEU 64 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 11012 from cnoeabs.peaks (1.52, 0.63, 25.34 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.99: HG3 PRO 57 + QD2 LEU 64 OK 99 99 100 100 1.8-1.9 1.8/9879=82...(26) HG2 ARG 55 - QD2 LEU 64 far 0 83 0 - 7.9-10.6 HG3 ARG 55 - QD2 LEU 64 far 0 78 0 - 8.4-10.8 HB2 LEU 29 - QD2 LEU 64 far 0 100 0 - 8.5-10.0 HB3 LEU 79 - QD2 LEU 64 far 0 68 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 11013 from cnoeabs.peaks (1.97, 0.63, 25.34 ppm; 3.95 A increased from 3.51 A): 1 out of 4 assignments used, quality = 0.73: QE MET 59 + QD2 LEU 64 OK 73 76 100 96 2.6-4.1 10409=50, 10634/3.1=46...(21) HB ILE 56 - QD2 LEU 64 far 0 97 0 - 5.7-6.7 HB VAL 63 - QD2 LEU 64 far 0 73 0 - 6.5-7.0 QE MET 113 - QD2 LEU 64 far 0 68 0 - 7.6-8.3 Violated in 1 structures by 0.01 A. Peak 11014 from cnoeabs.peaks (1.88, 0.63, 25.34 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.93: HB3 GLN 111 + QD2 LEU 64 OK 93 95 100 99 2.1-2.8 3.0/8373=51, 3.0/8372=46...(18) HG LEU 69 - QD2 LEU 64 far 0 71 0 - 4.2-4.5 HB3 LEU 69 - QD2 LEU 64 far 0 83 0 - 4.7-4.9 HB ILE 101 - QD2 LEU 64 far 0 90 0 - 7.7-8.8 QE MET 68 - QD2 LEU 64 far 0 78 0 - 7.9-8.2 HG13 ILE 83 - QD2 LEU 64 far 0 60 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 11015 from cnoeabs.peaks (0.99, 0.63, 25.34 ppm; 2.94 A): 1 out of 6 assignments used, quality = 0.78: QD2 LEU 69 + QD2 LEU 64 OK 78 81 100 97 1.8-2.0 8478=58, 2.1/11376=46...(19) QD1 LEU 116 - QD2 LEU 64 far 0 100 0 - 3.9-4.6 QD2 LEU 116 - QD2 LEU 64 far 0 83 0 - 5.0-5.8 QD1 LEU 29 - QD2 LEU 64 far 0 65 0 - 5.7-6.4 HB2 LEU 39 - QD2 LEU 64 far 0 99 0 - 8.7-10.5 QG2 THR 51 - QD2 LEU 64 far 0 60 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 11016 from cnoeabs.peaks (1.77, 0.86, 22.38 ppm; 3.77 A increased from 3.18 A): 4 out of 11 assignments used, quality = 0.96: HB3 MET 59 + QD2 LEU 97 OK 79 81 100 98 2.5-3.7 1.8/10131=56...(20) HG LEU 95 + QD2 LEU 97 OK 70 70 100 100 3.4-3.8 ~10096=29, 2.1/941=28...(31) HG LEU 95 + QD1 LEU 64 OK 22 92 70 34 4.2-4.5 8389/5.0=14, 2.1/941=9...(6) HB3 MET 59 + QD1 LEU 64 OK 21 100 25 83 3.9-6.1 10988/1850=37, ~8374=15...(16) HG2 PRO 57 - QD1 LEU 64 far 0 97 0 - 4.9-5.2 HG LEU 72 - QD1 LEU 64 far 0 97 0 - 7.6-7.9 HG2 PRO 57 - QD2 LEU 97 far 0 77 0 - 7.7-8.3 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 7.9-8.7 HG LEU 72 - QD2 LEU 97 far 0 76 0 - 8.1-8.4 HB2 PRO 12 - QD2 LEU 97 far 0 72 0 - 8.5-15.1 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 11017 from cnoeabs.peaks (1.51, 0.86, 22.38 ppm; 4.34 A increased from 3.86 A): 1 out of 11 assignments used, quality = 1.00: HG3 PRO 57 + QD1 LEU 64 OK 100 100 100 100 4.1-4.3 11012/2.1=81...(31) HG13 ILE 101 - QD2 LEU 97 far 0 55 0 - 5.2-6.1 HB2 LEU 29 - QD1 LEU 64 far 0 97 0 - 6.2-8.3 HG3 PRO 57 - QD2 LEU 97 far 0 81 0 - 6.3-6.9 HB3 LEU 29 - QD1 LEU 64 far 0 68 0 - 6.5-7.6 HB2 LEU 29 - QD2 LEU 97 far 0 76 0 - 6.7-9.1 HG2 LYS 93 - QD2 LEU 97 far 0 72 0 - 7.0-7.6 HB3 LEU 29 - QD2 LEU 97 far 0 49 0 - 7.1-8.9 HG13 ILE 101 - QD1 LEU 64 far 0 76 0 - 8.5-9.2 HD3 LYS 114 - QD1 LEU 64 far 0 81 0 - 9.2-11.0 HG2 LYS 93 - QD1 LEU 64 far 0 93 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 11018 from cnoeabs.peaks (1.76, 1.14, 27.00 ppm; 4.63 A increased from 4.36 A): 1 out of 5 assignments used, quality = 0.81: HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 4.0-4.6 1.8/10628=94...(29) HB3 MET 59 - HG LEU 64 far 0 92 0 - 5.4-7.8 HG LEU 95 - HG LEU 64 far 0 100 0 - 7.3-7.7 HG LEU 39 - HG LEU 64 far 0 97 0 - 8.9-9.6 HB3 ARG 55 - HG LEU 64 far 0 96 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 11019 from cnoeabs.peaks (1.14, 1.78, 27.60 ppm; 6.73 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 64 + HG2 PRO 57 OK 100 100 100 100 4.0-4.6 2.1/8267=100...(29) QG2 THR 92 - HG2 PRO 57 far 0 87 0 - 8.2-9.1 QG2 THR 18 - HG2 PRO 57 far 0 100 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 11020 from cnoeabs.peaks (0.87, 1.78, 27.60 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: QG2 ILE 56 + HG2 PRO 57 OK 99 99 100 100 3.8-4.0 11009=74, 8263/2.3=56...(23) QD1 LEU 64 - HG2 PRO 57 far 0 96 0 - 4.9-5.2 QD1 LEU 97 - HG2 PRO 57 far 0 98 0 - 6.4-7.4 QD2 LEU 97 - HG2 PRO 57 far 0 71 0 - 7.7-8.3 QG2 ILE 101 - HG2 PRO 57 far 0 97 0 - 8.1-9.5 QD1 ILE 101 - HG2 PRO 57 far 0 93 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 11021 from cnoeabs.peaks (1.62, 2.38, 32.38 ppm; 6.19 A): 6 out of 12 assignments used, quality = 1.00: HB3 LEU 64 + HG2 MET 59 OK 99 99 100 100 2.6-5.5 ~10988=73, ~10634=71...(30) HB3 LEU 64 + HG3 MET 59 OK 98 98 100 100 3.3-6.4 ~10988=73, ~10634=71...(31) HG LEU 108 + HG3 MET 59 OK 90 90 100 100 4.8-6.3 ~10170=79, ~10408=42...(16) HB2 LEU 97 + HG2 MET 59 OK 89 89 100 100 2.2-6.3 ~10131=71, ~9129=63...(37) HB2 LEU 97 + HG3 MET 59 OK 87 87 100 100 3.0-6.2 ~10131=71, ~9129=63...(40) HG LEU 108 + HG2 MET 59 OK 78 92 85 100 4.2-7.2 ~10170=79, ~10408=42...(17) HB2 PRO 57 - HG2 MET 59 poor 14 65 100 22 3.6-6.7 1843/8374=20 HB2 PRO 57 - HG3 MET 59 lone 7 64 75 15 4.1-7.0 1843/8374=13 HD3 LYS 61 - HG3 MET 59 far 0 58 0 - 8.3-11.6 HD3 LYS 61 - HG2 MET 59 far 0 60 0 - 8.4-12.0 HD2 LYS 61 - HG3 MET 59 far 0 58 0 - 8.6-11.5 HD2 LYS 61 - HG2 MET 59 far 0 60 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 11023 from cnoeabs.peaks (1.98, 4.17, 53.78 ppm; 5.27 A increased from 4.96 A): 2 out of 5 assignments used, quality = 1.00: QE MET 59 + HA LEU 64 OK 96 99 100 97 3.6-5.5 10409/4.0=70...(9) HB VAL 63 + HA LEU 64 OK 89 99 90 100 5.7-5.9 1797/3.0=86, 2.1/9831=66...(10) HB ILE 56 - HA LEU 64 far 0 65 0 - 6.6-8.0 HB2 GLN 111 - HA LEU 64 far 0 92 0 - 7.2-7.9 QE MET 11 - HA LEU 64 far 0 83 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 11026 from cnoeabs.peaks (-1.13, 0.93, 18.02 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 ILE 91 OK 100 100 100 100 3.8-4.2 11029/2989=84, 8811=82...(23) Violated in 0 structures by 0.00 A. Peak 11027 from cnoeabs.peaks (-1.12, 1.42, 27.10 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG12 ILE 91 OK 100 100 100 100 2.7-3.0 11029/2.1=95...(21) Violated in 0 structures by 0.00 A. Peak 11028 from cnoeabs.peaks (-1.12, 1.05, 27.10 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG13 ILE 91 OK 100 100 100 100 2.0-2.5 8809=97, 11029/2.1=88...(21) Violated in 0 structures by 0.00 A. Peak 11029 from cnoeabs.peaks (-1.12, 0.32, 10.52 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 ILE 91 OK 100 100 100 100 2.8-3.0 8812=84, 11036/8593=44...(28) Violated in 0 structures by 0.00 A. Peak 11030 from cnoeabs.peaks (0.12, 0.93, 18.02 ppm; 6.65 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QG2 ILE 91 OK 99 99 100 100 4.0-4.3 2.1/8970=100...(33) Violated in 0 structures by 0.00 A. Peak 11031 from cnoeabs.peaks (0.77, 1.42, 27.10 ppm; 4.03 A increased from 3.58 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 73 + HG12 ILE 91 OK 90 90 100 100 3.7-4.1 8593/2.1=78...(28) QD1 LEU 108 + HG12 ILE 91 OK 70 71 100 98 3.4-4.0 9911/3.0=55...(17) QD1 LEU 72 - HG12 ILE 91 far 0 93 0 - 5.0-5.4 QD2 LEU 95 - HG12 ILE 91 far 0 99 0 - 5.6-5.8 QD2 LEU 72 - HG12 ILE 91 far 0 97 0 - 6.0-6.2 QD1 LEU 79 - HG12 ILE 91 far 0 97 0 - 6.5-6.9 QG2 THR 74 - HG12 ILE 91 far 0 96 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 11032 from cnoeabs.peaks (0.77, 1.05, 27.10 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.97: QG2 VAL 73 + HG13 ILE 91 OK 90 90 100 100 2.2-2.6 8593/2.1=70...(29) QD1 LEU 108 + HG13 ILE 91 OK 66 71 100 93 3.4-3.9 9911/3.0=45...(13) QD1 LEU 79 - HG13 ILE 91 far 0 97 0 - 5.2-5.5 QD2 LEU 95 - HG13 ILE 91 far 0 99 0 - 5.4-5.6 QD1 LEU 72 - HG13 ILE 91 far 0 93 0 - 5.5-5.8 QD2 LEU 72 - HG13 ILE 91 far 0 97 0 - 6.0-6.2 QG2 THR 74 - HG13 ILE 91 far 0 96 0 - 7.3-7.7 QD2 LEU 126 - HG13 ILE 91 far 0 85 0 - 9.8-10.5 QG1 VAL 80 - HG13 ILE 91 far 0 71 0 - 9.9-10.2 QD1 ILE 136 - HG13 ILE 91 far 0 92 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 11033 from cnoeabs.peaks (0.10, 1.05, 27.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + HG13 ILE 91 OK 100 100 100 100 4.4-4.7 ~8593=100, 8586/2.1=100...(30) Violated in 0 structures by 0.00 A. Peak 11034 from cnoeabs.peaks (4.17, 3.19, 65.90 ppm; 5.82 A increased from 5.18 A): 3 out of 4 assignments used, quality = 1.00: * HG1 THR 74 + HA VAL 73 OK 100 100 100 100 5.3-5.7 8610/3.6=99, 8572/3.0=92...(17) HA TRP 88 + HA VAL 73 OK 100 100 100 100 5.5-5.7 8930/8985=90...(14) HA LYS 76 + HA VAL 73 OK 90 90 100 100 5.7-6.0 3.0/6802=94, 2.9/2164=83...(15) HA GLU 120 - HA VAL 73 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 11035 from cnoeabs.peaks (-1.12, 3.19, 65.90 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA VAL 73 OK 100 100 100 100 3.7-4.1 2.1/8804=97...(35) Violated in 0 structures by 0.00 A. Peak 11036 from cnoeabs.peaks (-1.12, 0.76, 23.82 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 VAL 73 OK 100 100 100 100 2.9-3.4 2.1/8594=72...(37) Violated in 0 structures by 0.00 A. Peak 11037 from cnoeabs.peaks (0.41, 3.40, 66.33 ppm; 6.16 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 82 + HA THR 74 OK 95 95 100 100 4.8-5.2 8585/8604=94...(9) QD2 LEU 132 - HA THR 74 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 11038 from cnoeabs.peaks (1.05, 3.19, 65.90 ppm; 6.26 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 91 + HA VAL 73 OK 100 100 100 100 3.3-3.6 2.1/8582=100...(38) HB2 LEU 116 - HA VAL 73 far 0 90 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 11039 from cnoeabs.peaks (1.37, 3.19, 65.90 ppm; 5.45 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 82 + HA VAL 73 OK 100 100 100 100 4.1-4.3 2.1/8583=100...(31) HD3 LYS 76 + HA VAL 73 OK 33 65 50 100 5.2-6.2 3.5/2164=68, 3.5/2165=55...(14) HB2 LEU 69 - HA VAL 73 far 0 97 0 - 7.6-7.8 HB2 ARG 109 - HA VAL 73 far 0 99 0 - 8.9-11.1 HG LEU 116 - HA VAL 73 far 0 60 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 11040 from cnoeabs.peaks (0.95, 3.19, 65.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.89: QG2 ILE 91 + HA VAL 73 OK 76 76 100 100 3.1-3.5 3.3/8582=100...(38) HB2 LEU 108 + HA VAL 73 OK 56 81 85 81 6.9-8.0 9894/8461=34...(8) Violated in 0 structures by 0.00 A. Peak 11041 from cnoeabs.peaks (3.72, 0.85, 16.44 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: HA ILE 136 + QG2 ILE 83 OK 92 92 100 100 1.9-2.2 9693/10017=56...(20) HA LEU 108 - QG2 ILE 83 far 0 100 0 - 8.5-9.2 HA THR 107 - QG2 ILE 83 far 0 97 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 11042 from cnoeabs.peaks (1.66, 0.85, 16.44 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.98: HG13 ILE 136 + QG2 ILE 83 OK 98 99 100 100 3.3-3.9 10023/2541=65...(16) HG2 ARG 140 - QG2 ILE 83 far 0 99 0 - 5.4-5.9 HG3 ARG 141 - QG2 ILE 83 far 0 81 0 - 8.2-9.9 HG2 ARG 89 - QG2 ILE 83 far 0 100 0 - 9.2-11.9 HB2 ARG 145 - QG2 ILE 83 far 0 99 0 - 9.5-17.7 Violated in 1 structures by 0.00 A. Peak 11043 from cnoeabs.peaks (1.39, 0.85, 16.44 ppm; 4.64 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.92: HB2 ARG 109 + QG2 ILE 83 OK 92 93 100 99 3.8-4.8 ~11117=37, ~9861=37...(17) HG2 LYS 86 - QG2 ILE 83 far 10 100 10 - 5.2-6.6 HG LEU 132 - QG2 ILE 83 far 0 89 0 - 5.2-5.7 HB VAL 82 - QG2 ILE 83 far 0 76 0 - 5.4-5.5 Violated in 2 structures by 0.01 A. Peak 11044 from cnoeabs.peaks (2.00, 0.88, 16.73 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.95: QE MET 113 + QG2 ILE 136 OK 95 96 100 100 3.1-4.0 9332=88, 9331/3.0=68...(14) HB2 GLU 142 - QG2 ILE 136 far 0 83 0 - 7.8-8.5 QE MET 59 - QG2 ILE 136 far 0 92 0 - 9.1-10.1 HB2 GLN 111 - QG2 ILE 136 far 0 99 0 - 9.7-10.7 Violated in 4 structures by 0.01 A. Peak 11045 from cnoeabs.peaks (0.66, 1.99, 15.64 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.86: QD1 ILE 83 + QE MET 113 OK 86 89 100 97 2.9-3.9 10004/9329=62...(10) QD2 LEU 64 - QE MET 113 far 0 68 0 - 7.6-8.3 HB3 LEU 116 - QE MET 113 far 0 81 0 - 8.4-9.5 QD1 LEU 126 - QE MET 113 far 0 83 0 - 8.7-10.2 QD2 LEU 66 - QE MET 113 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 11046 from cnoeabs.peaks (2.20, 2.00, 16.64 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.93: HB3 PRO 12 + QE MET 11 OK 93 93 100 99 3.6-4.2 3.0/8017=51, 3.0/8016=48...(18) HB2 GLU 28 - QE MET 11 far 0 90 0 - 9.6-17.9 Violated in 1 structures by 0.01 A. Peak 11047 from cnoeabs.peaks (8.43, 4.33, 63.12 ppm; 4.35 A): 0 out of 2 assignments used, quality = 0.00: H GLY 15 - HA PRO 12 lone 0 63 40 1 3.6-7.7 H LYS 61 - HA PRO 12 far 0 99 0 - 7.9-10.6 Violated in 13 structures by 1.44 A. Peak 11048 from cnoeabs.peaks (7.29, 1.76, 31.89 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: HZ2 TRP 17 + HB2 PRO 12 OK 99 99 100 100 2.3-4.6 9771/1.8=81...(13) Violated in 0 structures by 0.00 A. Peak 11049 from cnoeabs.peaks (7.28, 4.33, 63.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 17 + HA PRO 12 OK 100 100 100 100 2.0-5.2 11048/2.3=92...(10) Violated in 0 structures by 0.00 A. Peak 11051 from cnoeabs.peaks (2.43, 1.92, 27.30 ppm; 4.18 A): 2 out of 9 assignments used, quality = 0.95: HG2 MET 11 + HG2 PRO 12 OK 80 94 85 100 3.6-7.3 8014/2.3=56, 3.9/8019=46...(22) HG2 MET 11 + HG3 PRO 12 OK 75 94 80 100 4.5-6.4 8014/2.3=56, ~8015=38...(24) HG2 GLN 47 - HG2 PRO 52 far 13 84 15 - 4.5-7.6 HG3 GLN 47 - HG2 PRO 52 far 0 84 0 - 6.0-7.8 QE MET 46 - HG2 PRO 52 far 0 78 0 - 6.0-6.9 HG3 GLN 25 - HG3 PRO 12 far 0 68 0 - 6.8-20.3 HG3 GLN 25 - HG2 PRO 12 far 0 68 0 - 7.0-18.8 HG3 GLU 131 - HG13 ILE 83 far 0 62 0 - 8.7-11.2 HG3 GLU 28 - HG3 PRO 12 far 0 65 0 - 9.9-24.6 Violated in 4 structures by 0.26 A. Peak 11052 from cnoeabs.peaks (2.67, 4.33, 63.12 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.88: HB3 ASP 13 + HA PRO 12 OK 88 89 100 99 4.4-4.8 3.8/6003=85, 1.8/8003=69...(4) HB3 ASP 16 - HA PRO 12 far 0 60 0 - 5.9-11.6 Violated in 3 structures by 0.01 A. Peak 11054 from cnoeabs.peaks (7.87, 2.93, 30.32 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 11057 from cnoeabs.peaks (1.99, 2.99, 30.32 ppm; 5.04 A): 0 out of 3 assignments used, quality = 0.00: QE MET 11 - HB3 HIS 14 far 14 94 15 - 4.0-7.2 HB VAL 63 - HB3 HIS 14 far 0 100 0 - 6.9-12.0 HB3 MET 11 - HB3 HIS 14 far 0 65 0 - 8.6-11.5 Violated in 18 structures by 1.20 A. Peak 11058 from cnoeabs.peaks (8.44, 2.93, 30.32 ppm; 6.74 A): 1 out of 2 assignments used, quality = 0.78: H GLY 15 + HB2 HIS 14 OK 78 78 100 100 2.0-4.6 4.2=100 H LYS 61 - HB2 HIS 14 far 10 95 10 - 5.7-11.3 Violated in 0 structures by 0.00 A. Peak 11060 from cnoeabs.peaks (6.90, 7.22, 119.63 ppm; 3.39 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 23 - HE3 TRP 17 far 4 81 5 - 3.8-14.6 HD2 HIS 14 - HE3 TRP 17 far 0 100 0 - 5.3-13.1 HE21 GLN 22 - HE3 TRP 17 far 0 100 0 - 8.2-20.3 HE21 GLN 25 - HE3 TRP 17 far 0 99 0 - 8.7-20.4 Violated in 20 structures by 4.09 A. Peak 11061 from cnoeabs.peaks (4.16, 7.20, 120.15 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.97: HA TRP 88 + HE3 TRP 88 OK 97 97 100 100 1.9-2.5 2822=96, 8991/8993=57...(17) HA LYS 76 - HE3 TRP 88 far 0 99 0 - 9.7-10.3 HA LEU 64 - HE3 TRP 88 far 0 97 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11062 from cnoeabs.peaks (2.38, 7.20, 120.15 ppm; 5.42 A): 1 out of 6 assignments used, quality = 0.99: HB ILE 91 + HE3 TRP 88 OK 99 99 100 100 2.1-2.6 2.1/8998=98, 3.2/8993=85...(21) HG2 GLN 25 - HE3 TRP 17 far 0 38 0 - 7.4-16.6 HG2 MET 59 - HE3 TRP 88 far 0 100 0 - 8.2-10.6 HG3 GLN 25 - HE3 TRP 17 far 0 27 0 - 8.2-18.2 HG3 MET 59 - HE3 TRP 88 far 0 99 0 - 8.8-10.3 HG3 MET 11 - HE3 TRP 17 far 0 39 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 11063 from cnoeabs.peaks (1.16, 7.20, 120.15 ppm; 5.21 A): 4 out of 8 assignments used, quality = 1.00: QG2 THR 92 + HE3 TRP 88 OK 99 99 100 100 3.7-4.1 10086=82, 7076/9004=73...(15) QD1 LEU 69 + HE3 TRP 88 OK 99 99 100 100 3.3-3.7 8458/2.5=93...(13) HB2 LEU 72 + HE3 TRP 88 OK 69 99 75 92 5.6-6.2 8536/8998=62...(6) HB3 LEU 108 + HE3 TRP 88 OK 68 68 100 100 2.8-3.1 3.2/10226=82...(14) QG2 THR 18 - HE3 TRP 17 poor 13 27 50 - 3.6-7.2 HG2 LYS 76 - HE3 TRP 88 far 0 100 0 - 6.8-7.5 QD1 LEU 26 - HE3 TRP 17 far 0 29 0 - 9.2-17.4 HG LEU 64 - HE3 TRP 88 far 0 78 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 11064 from cnoeabs.peaks (0.76, 7.20, 120.15 ppm; 4.65 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HE3 TRP 88 OK 100 100 100 100 3.3-3.5 8555/2.5=88...(17) QD1 LEU 108 + HE3 TRP 88 OK 97 97 100 100 1.8-2.1 2.1/10226=84...(27) QD2 LEU 108 + HE3 TRP 88 OK 65 65 100 100 3.3-4.3 2.1/9914=68, 10226=52...(21) QD1 LEU 79 - HE3 TRP 88 far 11 73 15 - 5.1-5.6 QD2 LEU 95 - HE3 TRP 88 far 0 83 0 - 5.4-5.8 QD1 LEU 72 - HE3 TRP 88 far 0 100 0 - 7.0-7.5 QD2 LEU 72 - HE3 TRP 88 far 0 100 0 - 7.0-7.5 QG2 THR 74 - HE3 TRP 88 far 0 68 0 - 8.7-8.9 QD1 ILE 136 - HE3 TRP 88 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 11065 from cnoeabs.peaks (0.92, 7.20, 120.15 ppm; 4.83 A): 2 out of 8 assignments used, quality = 1.00: QG2 ILE 91 + HE3 TRP 88 OK 99 99 100 100 2.8-3.2 8998=97, 8999/2.5=90...(17) HB2 LEU 108 + HE3 TRP 88 OK 98 99 100 100 2.9-4.1 3503/10226=79...(16) QG1 VAL 63 - HE3 TRP 17 far 2 33 5 - 4.7-11.8 QG2 VAL 63 - HE3 TRP 17 far 0 38 0 - 6.7-14.1 QD2 LEU 29 - HE3 TRP 17 far 0 38 0 - 8.2-17.2 HB2 LEU 64 - HE3 TRP 88 far 0 100 0 - 8.4-9.4 QG1 VAL 53 - HE3 TRP 17 far 0 32 0 - 9.7-17.9 QG2 VAL 80 - HE3 TRP 88 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 11066 from cnoeabs.peaks (1.07, 7.20, 120.15 ppm; 5.78 A): 1 out of 2 assignments used, quality = 0.68: HG13 ILE 91 + HE3 TRP 88 OK 68 68 100 100 2.1-2.4 2.1/8993=99, 3.2/8998=95...(16) QD2 LEU 26 - HE3 TRP 17 far 0 39 0 - 7.5-16.4 Violated in 0 structures by 0.00 A. Peak 11067 from cnoeabs.peaks (1.16, 6.53, 121.14 ppm; 5.69 A): 3 out of 5 assignments used, quality = 1.00: QG2 THR 92 + HZ3 TRP 88 OK 99 100 100 99 5.1-5.6 10086/2.5=89...(8) QD1 LEU 69 + HZ3 TRP 88 OK 97 97 100 100 2.5-3.0 8458=95, 9880/2.5=89...(12) HB2 LEU 72 + HZ3 TRP 88 OK 87 97 95 94 5.5-6.3 8536/8999=69...(6) HG2 LYS 76 - HZ3 TRP 88 far 0 99 0 - 6.9-7.7 HG LEU 64 - HZ3 TRP 88 far 0 87 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 11068 from cnoeabs.peaks (7.21, 7.00, 124.28 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 11069 from cnoeabs.peaks (7.45, 1.97, 31.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.96: H LEU 126 + HB3 ARG 124 OK 96 96 100 100 2.1-2.9 11083/1.8=93...(12) Violated in 0 structures by 0.00 A. Peak 11070 from cnoeabs.peaks (0.78, 1.66, 26.40 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.99: QG2 THR 74 + HG2 ARG 124 OK 91 100 100 91 1.8-2.7 11073/1.8=31...(12) QD2 LEU 126 + HG2 ARG 124 OK 89 99 90 100 3.2-4.6 2.1/11071=54, ~10676=35...(33) QG2 VAL 73 - HG2 ARG 124 far 0 63 0 - 7.3-8.5 QD1 LEU 79 - HG2 ARG 124 far 0 100 0 - 8.1-9.5 QD1 LEU 72 - HG2 ARG 124 far 0 68 0 - 9.4-10.1 QD2 LEU 72 - HG2 ARG 124 far 0 78 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 11071 from cnoeabs.peaks (0.64, 1.66, 26.40 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HG2 ARG 124 OK 100 100 100 100 1.9-3.1 10676/1.8=71...(30) QD2 LEU 79 - HG2 ARG 124 far 0 83 0 - 7.6-9.2 QD2 LEU 39 - HG2 ARG 124 far 0 63 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 11072 from cnoeabs.peaks (0.64, 1.58, 26.40 ppm; 4.08 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 3.5-4.2 10257/1.8=83...(33) QD2 LEU 79 + HG2 ARG 109 OK 25 33 80 97 3.6-5.3 9272/3.9=26...(36) QD2 LEU 79 - HG3 ARG 109 far 2 48 5 - 4.2-6.3 QD2 LEU 64 - HG2 ARG 109 far 0 47 0 - 8.4-9.0 QD2 LEU 64 - HG3 ARG 109 far 0 66 0 - 8.5-9.7 QD2 LEU 79 - HG3 ARG 124 far 0 76 0 - 8.6-10.3 QD1 LEU 126 - HG2 ARG 109 far 0 51 0 - 9.4-10.6 QD2 LEU 39 - HG3 ARG 124 far 0 71 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 11073 from cnoeabs.peaks (0.80, 1.58, 26.40 ppm; 3.70 A): 3 out of 9 assignments used, quality = 0.96: QG2 THR 74 + HG3 ARG 124 OK 88 95 100 93 2.7-4.2 11070/1.8=35, 2399=28...(11) QD1 LEU 79 + HG3 ARG 109 OK 40 61 70 93 2.9-4.9 2400/1.8=29, 9271/3.9=22...(22) QD1 LEU 79 + HG2 ARG 109 OK 39 43 100 92 2.0-3.5 9271/3.9=22, 2400=19...(25) QD2 LEU 126 - HG3 ARG 124 poor 20 99 20 - 4.2-5.3 QG1 VAL 80 - HG2 ARG 109 far 0 52 0 - 6.2-6.9 QG1 VAL 80 - HG3 ARG 109 far 0 73 0 - 6.6-7.3 QD1 LEU 79 - HG3 ARG 124 far 0 92 0 - 9.4-10.8 QD1 LEU 95 - HG2 ARG 109 far 0 37 0 - 9.5-10.4 QG2 THR 74 - HG2 ARG 109 far 0 45 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 11074 from cnoeabs.peaks (1.46, 3.30, 41.21 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 126 + HD2 ARG 124 OK 100 100 100 100 2.3-3.9 2.1/10254=87...(26) HB3 LYS 123 - HD2 ARG 124 far 0 99 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 11075 from cnoeabs.peaks (1.47, 3.22, 41.21 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.3-4.5 2.1/10255=91...(24) HB3 LYS 123 - HD3 ARG 124 far 9 89 10 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 11076 from cnoeabs.peaks (4.25, 1.84, 41.41 ppm; 6.03 A): 1 out of 2 assignments used, quality = 0.71: HA3 GLY 78 + HB3 LEU 126 OK 71 71 100 100 3.2-4.2 10680/1.8=91, ~10256=83...(19) HA PRO 118 - HB3 LEU 126 far 0 68 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 11077 from cnoeabs.peaks (4.26, 1.57, 41.41 ppm; 5.94 A): 1 out of 4 assignments used, quality = 0.83: HA3 GLY 78 + HB2 LEU 126 OK 83 83 100 100 3.6-4.9 10253/3.1=86, ~10256=81...(16) HA3 GLY 78 - HB3 LEU 79 poor 10 34 100 30 4.7-5.0 8712/8591=22, 10253/4279=8 HA PRO 118 - HB3 LEU 79 far 0 33 0 - 7.7-8.9 HA ALA 135 - HB3 LEU 79 far 0 48 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 11078 from cnoeabs.peaks (3.32, 0.64, 24.26 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.92: HD2 ARG 124 + QD1 LEU 126 OK 92 92 100 100 2.0-3.4 1.8/10255=92...(22) Violated in 0 structures by 0.00 A. Peak 11079 from cnoeabs.peaks (3.19, 0.64, 24.26 ppm; 5.68 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 73 + QD1 LEU 126 OK 100 100 100 100 5.6-5.9 3.2/10249=92...(9) HD3 ARG 124 + QD1 LEU 126 OK 65 65 100 100 2.0-4.3 1.8/10254=100...(19) HB3 TYR 117 - QD1 LEU 126 far 0 63 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 11081 from cnoeabs.peaks (1.97, 1.46, 27.00 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 1.9-2.2 9495/2.1=81...(31) HB3 GLU 75 - HG LEU 126 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11085 from cnoeabs.peaks (7.85, 4.73, 54.64 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.99: H TYR 119 + HA LEU 116 OK 99 100 100 99 3.0-4.0 9419/3.9=76...(7) Violated in 0 structures by 0.00 A. Peak 11086 from cnoeabs.peaks (0.53, 1.04, 44.17 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 42 + HB2 LEU 116 OK 93 93 100 100 4.6-5.2 9391/3.2=100, ~8156=94...(20) Violated in 0 structures by 0.00 A. Peak 11087 from cnoeabs.peaks (6.32, 1.01, 24.27 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + QD2 LEU 116 OK 99 100 100 99 3.7-4.3 8160/8143=65...(14) Violated in 3 structures by 0.01 A. Peak 11089 from cnoeabs.peaks (1.73, 1.01, 24.27 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 116 OK 100 100 100 100 3.0-4.8 2.9/11090=77, ~9393=70...(29) HB2 ARG 49 - QD2 LEU 116 far 0 95 0 - 9.2-10.6 HB3 LEU 95 - QD2 LEU 116 far 0 71 0 - 9.6-10.4 Violated in 2 structures by 0.01 A. Peak 11090 from cnoeabs.peaks (1.56, 1.01, 24.27 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 66 + QD2 LEU 116 OK 99 99 100 100 3.4-4.0 10689/2.1=50, ~10690=50...(32) HG3 ARG 124 - QD2 LEU 116 far 0 95 0 - 7.4-9.6 HB3 LEU 79 - QD2 LEU 116 far 0 93 0 - 8.3-8.8 HG2 ARG 55 - QD2 LEU 116 far 0 83 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 11091 from cnoeabs.peaks (3.24, 0.99, 27.97 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.90: HB2 TYR 112 + QD1 LEU 116 OK 90 90 100 100 3.0-4.2 2.7/9398=96...(22) HB3 TYR 117 - QD1 LEU 116 far 0 85 0 - 6.4-6.9 HG3 MET 46 - QD1 LEU 116 far 0 78 0 - 8.4-9.1 HD3 ARG 124 - QD1 LEU 116 far 0 83 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 11092 from cnoeabs.peaks (0.24, 1.01, 24.27 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 71 - QD2 LEU 116 far 0 100 0 - 5.4-6.2 Violated in 20 structures by 1.23 A. Peak 11093 from cnoeabs.peaks (2.77, 1.01, 24.27 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.95: HB3 TYR 119 + QD2 LEU 116 OK 95 96 100 99 3.4-4.1 2.7/11087=72...(15) HB3 PHE 43 - QD2 LEU 116 far 0 73 0 - 6.7-7.6 HB2 ASP 41 - QD2 LEU 116 far 0 100 0 - 7.4-9.2 HB3 ASP 41 - QD2 LEU 116 far 0 60 0 - 7.4-8.7 HG3 MET 113 - QD2 LEU 116 far 0 81 0 - 7.4-8.9 HE2 LYS 114 - QD2 LEU 116 far 0 97 0 - 7.6-10.0 HG3 GLN 111 - QD2 LEU 116 far 0 97 0 - 7.7-9.7 HB3 ASP 40 - QD2 LEU 116 far 0 90 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 11094 from cnoeabs.peaks (2.42, 1.40, 26.69 ppm; 5.75 A): 4 out of 10 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 100 100 100 100 5.2-6.1 10232/2.1=90...(8) QE MET 46 + HG2 ARG 49 OK 72 72 100 100 4.3-4.8 10491=100, 10693/3.0=75...(8) HB3 PRO 118 + HG2 ARG 49 OK 72 72 100 100 4.1-6.1 ~11511=67, ~10983=62...(24) HG2 MET 46 + HG2 ARG 49 OK 37 38 100 97 4.6-5.3 3.3/10491=84...(5) HG3 GLN 47 - HG2 ARG 49 far 3 68 5 - 6.0-7.4 HG2 GLN 47 - HG2 ARG 49 far 0 68 0 - 6.9-8.6 HG2 MET 46 - HG LEU 116 far 0 63 0 - 8.9-9.7 HB3 PRO 118 - HG LEU 116 far 0 100 0 - 9.2-10.3 HB ILE 91 - HG LEU 116 far 0 60 0 - 9.4-10.4 HG2 MET 68 - HG LEU 116 far 0 93 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 11095 from cnoeabs.peaks (2.70, 1.40, 26.69 ppm; 6.19 A): 3 out of 9 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 99 99 100 100 2.4-4.1 9377/2.1=100...(23) HB3 TYR 70 + HG LEU 116 OK 57 57 100 100 4.3-5.0 ~9373=88, ~9373=87...(17) HB3 MET 46 + HG2 ARG 49 OK 49 49 100 100 3.2-4.5 4.2/10491=82, ~11505=77...(16) HB3 GLU 120 - HG LEU 116 far 3 65 5 - 6.4-9.7 HB3 MET 46 - HG LEU 116 far 0 78 0 - 7.4-8.6 HB3 TYR 115 - HG2 ARG 49 far 0 69 0 - 8.3-10.6 HB2 PHE 43 - HG2 ARG 49 far 0 65 0 - 9.3-10.3 HB2 PHE 38 - HG LEU 116 far 0 57 0 - 9.8-10.9 HB3 CYS 121 - HG2 ARG 49 far 0 66 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 11096 from cnoeabs.peaks (2.97, 1.40, 26.69 ppm; 5.57 A): 1 out of 6 assignments used, quality = 0.90: HB2 TYR 115 + HG LEU 116 OK 90 90 100 100 2.7-4.2 ~9377=82, 4.7/7444=74...(21) HE3 LYS 48 - HG2 ARG 49 far 0 53 0 - 7.1-10.0 HE2 LYS 48 - HG2 ARG 49 far 0 59 0 - 7.4-9.5 HB2 TYR 115 - HG2 ARG 49 far 0 59 0 - 7.7-9.7 HB3 PHE 67 - HG LEU 116 far 0 92 0 - 8.3-9.3 HA VAL 71 - HG LEU 116 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 11097 from cnoeabs.peaks (0.36, 3.08, 61.73 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HG2 LYS 123 + HA TYR 119 OK 92 92 100 100 3.4-5.2 1.8/11098=85...(10) Violated in 0 structures by 0.00 A. Peak 11098 from cnoeabs.peaks (0.40, 3.08, 61.73 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: HG3 LYS 123 + HA TYR 119 OK 96 96 100 100 2.1-3.8 1.8/11097=85...(11) QD2 LEU 132 - HA TYR 119 far 0 99 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 11099 from cnoeabs.peaks (4.75, 2.90, 38.04 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: HA TYR 117 + HB2 TYR 119 OK 83 100 100 83 5.9-6.3 8158/11106=63...(5) HA LEU 116 + HB2 TYR 119 OK 75 76 100 100 3.1-4.4 11110/3.0=67...(8) Violated in 0 structures by 0.00 A. Peak 11100 from cnoeabs.peaks (4.74, 2.78, 38.04 ppm; 6.16 A): 2 out of 3 assignments used, quality = 0.98: HA LEU 116 + HB3 TYR 119 OK 94 95 100 99 2.2-3.6 3.9/11093=81...(7) HA TYR 117 + HB3 TYR 119 OK 74 99 100 75 5.7-6.1 8158/8148=49...(3) HA SER 127 - HB3 ASN 84 far 0 76 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 11101 from cnoeabs.peaks (1.47, 2.90, 38.04 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.71: HB3 LYS 123 + HB2 TYR 119 OK 71 73 100 97 5.2-7.0 ~11607=60, ~10704=53...(6) HB3 LEU 66 - HB2 TYR 119 far 0 73 0 - 7.5-8.6 HG LEU 126 - HB2 TYR 119 far 0 96 0 - 8.9-9.3 Violated in 13 structures by 0.04 A. Peak 11102 from cnoeabs.peaks (0.97, 2.90, 38.04 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 116 + HB2 TYR 119 OK 92 92 100 100 4.7-6.0 ~11093=95, ~11087=89...(12) QG2 THR 51 - HB2 TYR 119 far 0 92 0 - 8.0-8.5 QD1 LEU 29 - HB2 TYR 119 far 0 94 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 11103 from cnoeabs.peaks (0.66, 2.90, 38.04 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.85: HB3 LEU 116 + HB2 TYR 119 OK 80 80 100 100 3.1-5.0 ~11093=85, ~11087=77...(11) QD2 LEU 39 + HB2 TYR 119 OK 23 97 30 79 7.0-7.8 11439/11106=59...(6) QD2 LEU 66 - HB2 TYR 119 far 5 96 5 - 7.1-9.5 QD1 LEU 126 - HB2 TYR 119 lone 2 83 85 2 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 11104 from cnoeabs.peaks (1.52, 2.78, 38.04 ppm; 5.53 A): 3 out of 7 assignments used, quality = 1.00: QB ALA 135 + HB3 ASN 84 OK 99 99 100 100 2.9-4.3 9645=93, 8848/3.5=93...(13) HG3 LYS 85 + HB3 ASN 84 OK 99 99 100 100 4.0-6.0 8864/1.8=95, 6962/4.7=80...(10) HB2 GLU 122 + HB3 TYR 119 OK 36 90 40 99 5.9-6.8 3988/3.0=73, ~4072=58...(9) HB2 LYS 123 - HB3 TYR 119 far 5 98 5 - 5.3-7.2 HB3 LEU 79 - HB3 ASN 84 far 0 69 0 - 8.8-10.9 HB3 LEU 79 - HB3 TYR 119 far 0 71 0 - 9.2-10.1 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 11105 from cnoeabs.peaks (0.52, 2.78, 38.04 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HB3 TYR 119 OK 100 100 100 100 2.3-2.7 8149/1.8=99, 8160/2.7=97...(17) Violated in 0 structures by 0.00 A. Peak 11106 from cnoeabs.peaks (0.52, 2.90, 38.04 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HB2 TYR 119 OK 100 100 100 100 3.0-3.5 8148/1.8=94, 8149=91...(20) Violated in 0 structures by 0.00 A. Peak 11107 from cnoeabs.peaks (0.81, 2.78, 38.04 ppm; 6.57 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 42 + HB3 TYR 119 OK 98 98 100 100 4.8-5.4 2.1/11105=96, ~8149=94...(18) QG1 VAL 80 + HB3 ASN 84 OK 96 96 100 100 3.7-4.9 8847/3.5=97, 8765/3.5=96...(7) QG2 THR 74 + HB3 TYR 119 OK 34 76 75 59 6.7-7.3 9438/4.4=56, 8618/797=4 QD1 LEU 79 - HB3 ASN 84 far 0 69 0 - 7.5-9.0 QD1 LEU 79 - HB3 TYR 119 far 0 71 0 - 8.7-9.7 QD2 LEU 126 - HB3 ASN 84 far 0 88 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 11108 from cnoeabs.peaks (9.07, 2.90, 38.04 ppm; 5.63 A): 1 out of 1 assignment used, quality = 0.85: H GLU 120 + HB2 TYR 119 OK 85 85 100 100 2.3-3.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 11109 from cnoeabs.peaks (9.04, 2.78, 38.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: H GLU 120 + HB3 TYR 119 OK 98 98 100 100 3.1-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 11110 from cnoeabs.peaks (4.74, 3.08, 61.73 ppm; 6.16 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 116 + HA TYR 119 OK 97 99 100 98 4.8-6.2 11085/2.8=73...(7) HA TYR 117 - HA TYR 119 far 0 95 0 - 6.9-7.1 Violated in 1 structures by 0.00 A. Peak 11113 from cnoeabs.peaks (0.66, 2.95, 41.04 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 66 + HB2 TYR 115 OK 96 96 100 100 1.8-4.6 8403=93, 2.1/9860=85...(27) QD2 LEU 64 - HB2 TYR 115 poor 18 71 25 - 5.0-6.7 HB3 LEU 116 - HB2 TYR 115 poor 16 78 20 - 5.1-6.2 QD2 LEU 39 - HB2 TYR 115 far 14 97 15 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 11114 from cnoeabs.peaks (2.30, 3.45, 37.52 ppm; 6.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 120 - HB2 TYR 117 far 5 100 5 - 6.1-9.0 HG3 GLU 120 - HB2 TYR 117 far 0 93 0 - 7.8-9.4 Violated in 19 structures by 1.40 A. Peak 11115 from cnoeabs.peaks (1.90, 1.38, 29.64 ppm; 4.75 A): 1 out of 12 assignments used, quality = 0.48: HG13 ILE 83 + HB VAL 82 OK 48 48 100 100 3.0-3.4 6913/6906=68...(17) HG13 ILE 83 - HB2 ARG 109 far 9 92 10 - 3.6-6.0 HB ILE 136 - HB2 ARG 109 far 0 95 0 - 6.8-7.6 HB2 ARG 140 - HB2 ARG 109 far 0 63 0 - 8.1-10.8 HB2 LYS 86 - HB VAL 82 far 0 45 0 - 8.2-8.8 HB3 GLN 111 - HB2 ARG 109 far 0 100 0 - 8.2-9.3 HB3 LEU 69 - HB VAL 82 far 0 56 0 - 8.5-9.0 HB2 ARG 144 - HB2 ARG 109 far 0 65 0 - 8.8-20.7 HB2 LYS 86 - HB2 ARG 109 far 0 89 0 - 9.5-11.5 HB3 LEU 69 - HB2 ARG 109 far 0 99 0 - 9.7-10.8 HB3 ARG 140 - HB2 ARG 109 far 0 99 0 - 9.8-11.1 HB3 LEU 132 - HB2 ARG 109 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 11117 from cnoeabs.peaks (1.28, 1.72, 29.64 ppm; 5.43 A): 1 out of 9 assignments used, quality = 0.63: HG12 ILE 83 + HB3 ARG 109 OK 63 63 100 100 2.8-4.0 1.8/11118=72, ~11043=59...(16) HG LEU 87 - HB3 GLU 81 poor 12 40 30 - 5.0-6.3 HG LEU 87 - HB2 GLU 81 far 0 23 0 - 6.7-7.9 QB ALA 104 - HB3 ARG 109 far 0 100 0 - 7.2-7.9 HG12 ILE 83 - HB3 GLU 81 far 0 33 0 - 7.7-8.6 HB2 LEU 132 - HB2 GLU 81 far 0 31 0 - 8.2-8.5 HB2 LEU 132 - HB3 GLU 81 far 0 53 0 - 9.4-9.7 HB2 LEU 132 - HB3 ARG 109 far 0 90 0 - 9.4-10.4 HG LEU 87 - HB3 ARG 109 far 0 73 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 11118 from cnoeabs.peaks (1.91, 1.72, 29.64 ppm; 5.23 A increased from 4.65 A): 1 out of 11 assignments used, quality = 0.99: HG13 ILE 83 + HB3 ARG 109 OK 99 99 100 100 4.1-5.2 1.8/11117=77, ~9861=66...(19) HB2 PRO 118 - HB2 ARG 49 poor 19 32 70 86 5.1-6.2 10984/3.7=53...(8) HG13 ILE 83 - HB2 GLU 81 far 0 37 0 - 6.1-7.3 HG13 ILE 83 - HB3 GLU 81 far 0 61 0 - 6.1-6.9 HB ILE 136 - HB3 ARG 109 far 0 99 0 - 6.9-8.1 HB2 LYS 86 - HB3 ARG 109 far 0 97 0 - 8.1-11.1 HB3 GLN 111 - HB3 ARG 109 far 0 99 0 - 8.3-9.2 HB2 ARG 140 - HB3 ARG 109 far 0 81 0 - 9.0-11.1 HB3 LEU 69 - HB3 ARG 109 far 0 100 0 - 9.4-10.3 HB3 LEU 132 - HB2 GLU 81 far 0 30 0 - 9.8-10.2 HB2 LYS 86 - HB3 GLU 81 far 0 60 0 - 9.9-10.3 Violated in 1 structures by 0.00 A. Peak 11119 from cnoeabs.peaks (7.51, 1.38, 29.64 ppm; 6.80 A): 4 out of 7 assignments used, quality = 0.91: HD1 TRP 88 + HB2 ARG 109 OK 68 68 100 100 3.8-5.9 ~8920=79, ~10531=70...(15) H ILE 91 + HB VAL 82 OK 40 40 100 100 6.9-7.2 11597/2.1=98...(8) HD1 TRP 88 + HB VAL 82 OK 32 32 100 100 5.3-5.8 ~8925=89, ~8830=84...(11) H TRP 88 + HB VAL 82 OK 29 29 100 100 4.9-5.5 9973/2.1=94, ~8826=88...(13) H TRP 88 - HB2 ARG 109 far 6 63 10 - 6.8-9.0 H ILE 91 - HB2 ARG 109 far 0 81 0 - 9.6-11.5 H TYR 70 - HB VAL 82 far 0 43 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 11120 from cnoeabs.peaks (7.50, 1.72, 29.64 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.86: HD1 TRP 88 + HB3 ARG 109 OK 78 78 100 100 3.2-5.4 2.6/10556=80, ~8920=79...(13) HE ARG 49 + HB2 ARG 49 OK 35 35 100 100 3.6-4.8 5.1=100 HE21 GLN 47 - HB2 ARG 49 far 1 28 5 - 7.0-10.2 H ILE 91 - HB3 ARG 109 far 0 71 0 - 9.1-11.2 HD1 TRP 88 - HB3 GLU 81 far 0 43 0 - 9.2-9.7 H ILE 91 - HB3 GLU 81 far 0 38 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 11121 from cnoeabs.peaks (6.45, 1.38, 29.64 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HH2 TRP 88 + HB2 ARG 109 OK 85 85 100 100 4.8-6.4 ~9267=81, ~9267=80...(21) HH2 TRP 88 + HB VAL 82 OK 43 43 100 100 4.2-4.7 10005/2.1=94, ~8828=89...(14) Violated in 0 structures by 0.00 A. Peak 11122 from cnoeabs.peaks (5.07, 3.11, 43.65 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 11123 from cnoeabs.peaks (5.13, 3.30, 43.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11124 from cnoeabs.peaks (6.82, 3.30, 43.65 ppm; 5.95 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + HD3 ARG 109 OK 100 100 100 100 3.8-4.8 10737/1.8=92...(20) HE21 GLN 133 - HD3 ARG 109 far 5 97 5 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 11125 from cnoeabs.peaks (6.83, 3.11, 43.65 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + HD2 ARG 109 OK 100 100 100 100 3.5-5.2 10741/1.8=71...(21) HE21 GLN 133 - HD2 ARG 109 far 9 87 10 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 11126 from cnoeabs.peaks (7.35, 3.30, 43.65 ppm; 6.49 A): 1 out of 2 assignments used, quality = 1.00: H ARG 109 + HD3 ARG 109 OK 100 100 100 100 4.5-5.9 5.7=100 H GLU 81 - HD3 ARG 109 far 0 85 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 11127 from cnoeabs.peaks (3.83, 3.11, 43.65 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.81: HA THR 110 + HD2 ARG 109 OK 81 85 100 95 3.9-5.0 9337/9338=70...(10) HA GLN 133 - HD2 ARG 109 far 10 100 10 - 5.3-6.6 HB2 SER 100 - HD2 ARG 145 far 0 94 0 - 7.7-31.2 HB2 SER 100 - HD3 ARG 145 far 0 93 0 - 9.3-31.5 HA ALA 104 - HD2 ARG 145 far 0 91 0 - 9.4-27.9 HB2 SER 127 - HD2 ARG 109 far 0 97 0 - 9.8-12.1 Violated in 4 structures by 0.02 A. Peak 11130 from cnoeabs.peaks (1.60, 3.96, 60.28 ppm; 5.61 A): 1 out of 4 assignments used, quality = 0.78: HG3 ARG 109 + HA PHE 106 OK 78 78 100 100 4.5-6.0 2.8/3539=87, 2.8/3428=77...(10) HG LEU 108 - HA PHE 106 far 15 99 15 - 5.0-6.5 HG2 ARG 144 - HA PHE 106 far 0 100 0 - 8.0-17.2 HG3 ARG 144 - HA PHE 106 far 0 90 0 - 8.5-18.4 Violated in 1 structures by 0.02 A. Peak 11132 from cnoeabs.peaks (3.10, 0.99, 28.66 ppm; 6.71 A): 1 out of 4 assignments used, quality = 0.97: HD2 ARG 109 + HG12 ILE 136 OK 97 97 100 100 1.9-4.0 10335/2.3=100, ~9668=94...(29) HA LEU 79 - HG12 ILE 136 far 0 78 0 - 7.8-8.3 HB3 PHE 106 - HG12 ILE 136 far 0 81 0 - 8.1-10.2 HA ALA 105 - HG12 ILE 136 far 0 99 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 11135 from cnoeabs.peaks (1.77, 0.76, 13.00 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.92: HB ILE 83 + QD1 ILE 136 OK 92 92 100 100 3.6-3.9 9643/9689=74...(23) HG3 ARG 140 - QD1 ILE 136 far 0 63 0 - 6.6-7.0 HB2 GLU 81 - QD1 ILE 136 far 0 60 0 - 8.4-8.7 HB3 ARG 145 - QD1 ILE 136 far 0 73 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 11136 from cnoeabs.peaks (1.35, 1.91, 27.66 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.81: HB VAL 82 + HG13 ILE 83 OK 81 81 100 100 3.0-3.4 2.1/9991=68, 4.5/6913=65...(17) QB ALA 60 - HG2 PRO 12 far 0 63 0 - 6.3-11.5 HG LEU 132 - HG13 ILE 83 far 0 65 0 - 6.6-7.1 HG2 LYS 85 - HG13 ILE 83 far 0 63 0 - 7.1-7.8 QB ALA 60 - HG3 PRO 12 far 0 71 0 - 7.2-12.5 QB ALA 60 - HB3 GLN 111 far 0 53 0 - 9.7-10.9 HD3 LYS 76 - HG13 ILE 83 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 11137 from cnoeabs.peaks (1.66, 1.30, 27.66 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 136 + HG12 ILE 83 OK 100 100 100 100 4.0-4.9 10023/2.1=98...(19) HG2 ARG 140 - HG12 ILE 83 far 0 100 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 11138 from cnoeabs.peaks (3.29, 1.91, 27.66 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.93: HD3 ARG 109 + HG13 ILE 83 OK 89 89 100 100 3.7-6.0 ~9861=91, 10009/2.1=86...(22) HB2 TRP 88 + HG13 ILE 83 OK 34 92 40 94 6.7-7.9 5.3/8918=64...(7) HB3 TRP 17 - HG3 PRO 12 far 4 76 5 - 6.5-10.8 HB3 TRP 17 - HG2 PRO 12 far 3 68 5 - 7.4-11.0 HD3 ARG 109 - HB3 GLN 111 far 0 46 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 11140 from cnoeabs.peaks (3.12, 1.30, 27.66 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HA LEU 79 + HG12 ILE 83 OK 100 100 100 100 5.2-5.8 8794/9990=62...(14) HD2 ARG 109 + HG12 ILE 83 OK 99 99 100 100 3.2-4.1 ~10030=98, ~10009=97...(24) HA VAL 80 + HG12 ILE 83 OK 92 92 100 100 4.1-4.7 ~9984=92, ~9946=90...(20) HA ALA 105 + HG12 ILE 83 OK 42 97 95 45 6.7-7.4 9986/9990=25...(3) HB3 PHE 106 - HG12 ILE 83 far 0 100 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 11141 from cnoeabs.peaks (4.08, 2.94, 41.80 ppm; 3.61 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 90 - HE2 LYS 93 far 0 92 0 - 5.4-6.8 HA GLU 90 - HE3 LYS 93 far 0 100 0 - 5.7-8.0 HA THR 99 - HE3 LYS 93 far 0 71 0 - 7.5-9.3 HA PRO 52 - HE2 LYS 48 far 0 68 0 - 7.9-10.7 HA THR 99 - HE2 LYS 93 far 0 60 0 - 8.1-9.5 HA PRO 52 - HE3 LYS 48 far 0 77 0 - 9.3-11.0 HA GLU 90 - HE3 LYS 85 far 0 99 0 - 9.7-13.4 HA GLU 90 - HE2 LYS 85 far 0 94 0 - 9.9-13.7 HA LEU 132 - HE2 LYS 85 far 0 94 0 - 10.0-13.5 Violated in 20 structures by 1.70 A. Peak 11142 from cnoeabs.peaks (2.28, 1.23, 42.32 ppm; 6.46 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.6-4.0 ~10973=97, ~8898=67...(23) HG3 GLU 90 + HB3 LEU 87 OK 83 83 100 100 1.9-2.3 10973/1.8=75, ~8898=67...(26) HG3 GLU 75 - HB3 LEU 87 poor 19 96 20 - 6.9-8.7 HG3 GLU 81 - HB3 LEU 87 far 0 97 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 11143 from cnoeabs.peaks (2.28, 1.30, 26.06 ppm; 6.80 A): 6 out of 13 assignments used, quality = 1.00: HG2 GLU 90 + HG LEU 87 OK 99 99 100 100 3.7-6.3 ~10973=91, ~8898=84...(22) HB3 MET 113 + HG LEU 79 OK 80 80 100 100 4.2-6.6 9323/2.1=97, ~9326=88...(27) HG3 GLU 90 + HG LEU 87 OK 76 76 100 100 2.1-5.2 ~8898=84, ~8898=84...(24) HG2 MET 113 + HG LEU 79 OK 44 44 100 100 2.9-6.7 ~8725=97, ~8725=97...(24) HG3 GLU 75 + HG LEU 87 OK 43 98 75 59 6.4-9.4 2237/11406=34...(8) HG3 GLU 81 + HG LEU 87 OK 25 99 25 100 5.9-8.1 8789/2.1=98, ~8781=95...(14) HG2 GLU 120 - HG LEU 79 poor 13 65 20 - 6.6-8.6 HG2 GLU 131 - HG LEU 79 far 12 83 15 - 7.1-9.5 HG3 GLN 62 - HG12 ILE 58 far 0 49 0 - 7.4-9.3 HG2 GLN 62 - HG13 ILE 58 far 0 66 0 - 7.5-8.4 HG3 GLN 62 - HG13 ILE 58 far 0 63 0 - 7.7-8.9 HG2 GLN 62 - HG12 ILE 58 far 0 52 0 - 7.8-8.5 HG3 GLU 81 - HG LEU 79 far 0 82 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 11144 from cnoeabs.peaks (1.84, 1.23, 42.32 ppm; 6.51 A increased from 5.79 A): 2 out of 4 assignments used, quality = 0.99: HB3 LYS 76 + HB3 LEU 87 OK 92 92 100 100 4.3-6.3 ~10772=89, ~11145=88...(27) HB3 LYS 85 + HB3 LEU 87 OK 85 85 100 100 5.2-6.3 11673/7002=86, ~8904=72...(29) HB2 LYS 93 - HB3 LEU 87 far 0 100 0 - 8.7-9.1 HG LEU 69 - HB3 LEU 87 far 0 89 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 11145 from cnoeabs.peaks (1.44, 0.71, 25.72 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.92: HB2 LYS 76 + QD1 LEU 87 OK 92 92 100 100 1.6-1.9 3.5/8665=56, 2.9/8652=56...(36) HG12 ILE 91 - QD1 LEU 87 far 0 87 0 - 5.2-5.6 HG3 LYS 86 - QD1 LEU 87 far 0 71 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 11146 from cnoeabs.peaks (1.44, 0.71, 22.21 ppm; 4.27 A increased from 3.79 A): 2 out of 4 assignments used, quality = 0.97: HB2 LYS 76 + QD2 LEU 87 OK 92 92 100 100 2.7-4.1 10772/2.1=85...(37) HG12 ILE 91 + QD2 LEU 87 OK 64 87 75 98 2.8-5.7 ~10066=49, 2.1/10060=47...(13) HG3 LYS 86 - QD2 LEU 87 far 11 71 15 - 4.7-5.6 HG3 LYS 93 - QD2 LEU 87 far 0 60 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 11147 from cnoeabs.peaks (7.49, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 88 + HA ILE 83 OK 100 100 100 100 3.2-3.9 2.6/8832=100, ~8923=83...(16) Violated in 0 structures by 0.00 A. Peak 11148 from cnoeabs.peaks (7.64, 3.67, 64.81 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.99: H VAL 82 + HA ILE 83 OK 99 99 100 100 5.4-5.5 6897/2.9=98...(17) Violated in 0 structures by 0.00 A. Peak 11149 from cnoeabs.peaks (7.45, 0.85, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.89: HD22 ASN 84 + QG2 ILE 83 OK 89 89 100 100 4.1-6.2 4.5/10016=94...(5) Violated in 0 structures by 0.00 A. Peak 11151 from cnoeabs.peaks (6.44, 0.67, 15.13 ppm; 6.31 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 88 + QD1 ILE 83 OK 98 98 100 100 4.3-5.2 2.5/10039=100...(16) Violated in 0 structures by 0.00 A. Peak 11152 from cnoeabs.peaks (0.58, 1.30, 27.66 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG12 ILE 83 OK 100 100 100 100 3.6-4.1 10004/2.1=100...(20) Violated in 0 structures by 0.00 A. Peak 11153 from cnoeabs.peaks (0.77, 1.30, 27.66 ppm; 4.46 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HG12 ILE 83 OK 95 96 100 100 2.8-3.5 2401=44, 9937/4.4=38...(23) QD1 ILE 136 + HG12 ILE 83 OK 95 95 100 100 3.6-4.2 10759/3.0=69...(24) QG1 VAL 80 - HG12 ILE 83 far 0 65 0 - 5.4-5.9 QG2 VAL 73 - HG12 ILE 83 far 0 93 0 - 6.0-6.5 QD1 LEU 108 - HG12 ILE 83 far 0 76 0 - 6.3-7.1 QG2 THR 74 - HG12 ILE 83 far 0 93 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 11154 from cnoeabs.peaks (0.62, 3.82, 56.99 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 64 + HA LEU 66 OK 95 98 100 96 3.7-4.0 8478/8462=55...(11) QD1 ILE 56 - HA LEU 66 far 0 71 0 - 5.0-7.1 QD2 LEU 79 - HA LEU 66 far 0 100 0 - 8.6-9.3 Violated in 2 structures by 0.01 A. Peak 11155 from cnoeabs.peaks (0.88, 3.82, 56.99 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 64 + HA LEU 66 OK 88 89 100 100 2.2-3.2 2.1/11154=96...(9) QG2 ILE 56 + HA LEU 66 OK 54 97 60 93 5.2-6.2 9901/4.0=72...(7) QD1 LEU 97 - HA LEU 66 far 0 100 0 - 6.4-7.3 QG1 VAL 53 - HA LEU 66 far 0 60 0 - 6.7-7.6 HB3 LEU 42 - HA LEU 66 far 0 99 0 - 7.6-8.4 QD1 ILE 101 - HA LEU 66 far 0 98 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 11157 from cnoeabs.peaks (6.26, 0.57, 21.20 ppm; 6.59 A): 1 out of 2 assignments used, quality = 0.95: QE PHE 38 + QD1 LEU 66 OK 95 95 100 100 4.8-5.5 11158/2.1=84...(12) QE TYR 119 - QD1 LEU 66 far 0 93 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 11158 from cnoeabs.peaks (6.26, 0.67, 24.82 ppm; 6.52 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 38 + QD2 LEU 66 OK 94 95 100 100 4.2-5.6 11157/2.1=81...(14) QE TYR 119 - QD2 LEU 66 far 9 93 10 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 11159 from cnoeabs.peaks (0.03, 0.57, 21.20 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 39 + QD1 LEU 66 OK 97 97 100 100 5.3-5.8 ~11496=87, ~11497=83...(33) Violated in 0 structures by 0.00 A. Peak 11160 from cnoeabs.peaks (6.68, 1.73, 28.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 27 + HD2 LYS 36 OK 90 90 100 100 3.8-6.3 9805/2.9=90, 8101/653=83...(22) QE TYR 70 - HB2 GLU 81 far 0 52 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 11161 from cnoeabs.peaks (6.55, 3.02, 42.54 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 22 - HE2 LYS 36 far 0 100 0 - 7.9-12.4 HE22 GLN 22 - HE3 LYS 36 far 0 100 0 - 8.8-13.7 Violated in 20 structures by 3.16 A. Peak 11162 from cnoeabs.peaks (6.70, 3.02, 42.54 ppm; 5.24 A increased from 4.66 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 27 + HE2 LYS 36 OK 95 96 100 100 3.3-5.6 9779/3.9=71...(14) QE TYR 27 + HE3 LYS 36 OK 29 96 30 100 4.8-6.7 9779/3.9=71...(16) Violated in 1 structures by 0.00 A. Peak 11163 from cnoeabs.peaks (2.39, 3.02, 42.54 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 37 + HE2 LYS 36 OK 100 100 100 100 3.6-6.2 9800/3.9=93, ~10800=92...(17) HG3 GLU 37 + HE3 LYS 36 OK 100 100 100 100 2.3-5.1 9800/3.9=93, ~10800=92...(17) Violated in 0 structures by 0.00 A. Peak 11164 from cnoeabs.peaks (7.88, 2.06, 58.74 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: H PHE 38 + HA ARG 35 OK 100 100 100 100 3.4-3.9 6234=90, 6231/6215=84...(15) Violated in 0 structures by 0.00 A. Peak 11165 from cnoeabs.peaks (8.26, 2.06, 58.74 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: H LEU 39 + HA ARG 35 OK 99 99 100 100 3.6-4.0 6252=98, 6249/6234=77...(20) H ASP 32 + HA ARG 35 OK 95 100 95 100 5.3-6.2 11626/2.8=89, 8088=69...(8) Violated in 0 structures by 0.00 A. Peak 11167 from cnoeabs.peaks (7.07, 1.40, 30.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.96: QE PHE 67 + HB2 ARG 35 OK 93 93 100 100 2.9-5.5 ~9778=72, ~9803=66...(12) H MET 68 + HB2 ARG 35 OK 43 100 50 87 5.4-8.2 9801/3.0=73...(4) QD TYR 70 - HB2 ARG 35 far 0 97 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 11168 from cnoeabs.peaks (1.75, 2.89, 42.22 ppm; 5.76 A increased from 5.43 A): 1 out of 3 assignments used, quality = 0.85: HB3 ARG 35 + HB3 ASP 32 OK 85 85 100 100 3.2-6.0 1.8/11169=89...(8) HD2 LYS 36 - HB3 ASP 32 poor 18 89 20 - 5.6-10.2 HG LEU 39 - HB3 ASP 32 far 0 73 0 - 8.0-9.3 Violated in 1 structures by 0.01 A. Peak 11169 from cnoeabs.peaks (1.39, 2.89, 42.22 ppm; 5.42 A): 1 out of 3 assignments used, quality = 0.86: HB2 ARG 35 + HB3 ASP 32 OK 86 87 100 99 3.1-5.4 1.8/11168=74, ~10804=57...(10) HG2 LYS 36 - HB3 ASP 32 far 0 71 0 - 7.0-10.0 HB3 LEU 39 - HB3 ASP 32 far 0 97 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 11170 from cnoeabs.peaks (7.19, 1.50, 25.32 ppm; 6.04 A increased from 5.68 A): 2 out of 3 assignments used, quality = 1.00: H LYS 36 + HG2 LYS 34 OK 99 100 100 100 5.2-5.9 6194/6178=95...(4) H GLU 37 + HG2 LYS 34 OK 58 76 100 76 5.9-6.2 6214/6178=46...(3) QD TYR 27 - HG2 LYS 34 far 0 98 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 11171 from cnoeabs.peaks (7.30, 1.50, 25.32 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.99: H ARG 35 + HG2 LYS 34 OK 99 99 100 100 3.6-4.0 6178=99, 6172/6166=97...(14) H ASP 30 - HG2 LYS 34 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 11172 from cnoeabs.peaks (7.32, 1.96, 31.79 ppm; 6.29 A): 1 out of 4 assignments used, quality = 1.00: H ARG 35 + HB2 LYS 34 OK 100 100 100 100 2.9-3.7 4.6=100 H ASP 30 - HB2 LYS 34 far 0 99 0 - 7.5-9.0 H GLU 81 - HB3 ARG 124 far 0 49 0 - 8.8-9.2 H PHE 67 - HB2 LYS 34 far 0 71 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 11174 from cnoeabs.peaks (7.33, 1.63, 25.32 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.76: H ARG 35 + HG3 LYS 34 OK 76 76 100 100 3.8-4.3 4.6/6167=89, 6179=65...(11) H ASP 30 - HG3 LYS 34 far 0 68 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 11175 from cnoeabs.peaks (1.75, 3.79, 62.02 ppm; 5.68 A): 3 out of 4 assignments used, quality = 0.91: HG LEU 39 + HA TYR 27 OK 65 65 100 100 5.4-6.0 2.1/8046=100, ~11186=29...(12) HB3 ARG 35 + HA TYR 27 OK 61 78 85 91 3.2-6.5 2.9/8044=61, 4.3/287=31...(10) HD2 LYS 36 + HA TYR 27 OK 37 93 40 98 5.2-7.7 3.6/10971=73...(7) HG LEU 66 - HA TYR 27 far 0 78 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 11176 from cnoeabs.peaks (6.70, 7.20, 133.15 ppm; 5.77 A): 1 out of 2 assignments used, quality = 0.98: * QE TYR 27 + QD TYR 27 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 27 poor 15 93 40 40 5.9-7.2 8125/8127=11...(6) Violated in 0 structures by 0.00 A. Peak 11177 from cnoeabs.peaks (6.55, 7.20, 133.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.61: HE22 GLN 22 + QD TYR 27 OK 61 100 100 61 2.0-4.4 10985/4.6=41...(3) Violated in 0 structures by 0.00 A. Peak 11179 from cnoeabs.peaks (4.78, 7.20, 133.15 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 11180 from cnoeabs.peaks (3.86, 6.70, 118.79 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.94: HA LYS 36 + QE TYR 27 OK 94 94 100 100 2.7-4.3 11205=99, 3.8/9779=88...(22) Violated in 0 structures by 0.00 A. Peak 11181 from cnoeabs.peaks (1.59, 6.70, 118.79 ppm; 6.22 A): 1 out of 2 assignments used, quality = 0.96: * HG3 LYS 36 + QE TYR 27 OK 96 96 100 100 3.2-4.8 9779=99, 1.8/10777=93...(26) HB2 LEU 66 - QE TYR 27 far 0 68 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 11182 from cnoeabs.peaks (1.39, 6.70, 118.79 ppm; 6.80 A): 4 out of 4 assignments used, quality = 0.98: HG2 LYS 36 + QE TYR 27 OK 79 79 100 100 2.8-5.1 1.8/9779=99...(23) HB3 LEU 39 + QE TYR 27 OK 76 81 100 94 4.6-5.8 4.3/8137=53...(6) HB2 ARG 35 + QE TYR 27 OK 30 90 35 96 6.4-8.7 4.3/10776=77...(7) HG2 LYS 24 + QE TYR 27 OK 29 79 40 93 6.2-8.5 ~11341=68, 10901/4.5=66...(5) Violated in 0 structures by 0.00 A. Peak 11184 from cnoeabs.peaks (7.20, 4.42, 57.18 ppm; 6.76 A increased from 6.01 A): 2 out of 4 assignments used, quality = 1.00: QD TYR 27 + HA ASP 40 OK 98 100 100 98 6.1-6.8 2.2/10816=81, ~10815=58...(6) H GLU 37 + HA ASP 40 OK 86 90 95 100 7.0-7.4 ~757=75, ~877=74...(19) H LYS 36 - HA ASP 40 far 0 97 0 - 8.0-8.5 QD PHE 45 - HA ASP 40 far 0 78 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 11185 from cnoeabs.peaks (7.22, 2.75, 39.41 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.99: H GLU 37 + HB3 ASP 40 OK 98 98 100 100 4.8-5.5 2.8/883=96, ~757=90...(19) QD TYR 27 + HB3 ASP 40 OK 73 76 100 97 6.0-7.3 ~10815=68, ~10816=58...(7) QD PHE 45 - HB3 ASP 40 far 0 100 0 - 9.4-10.3 HE3 TRP 17 - HB2 ASN 54 far 0 88 0 - 9.4-22.2 Violated in 0 structures by 0.00 A. Peak 11188 from cnoeabs.peaks (1.07, 4.35, 52.40 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + HA ASP 65 OK 100 100 100 100 2.0-2.4 10901=100, 2.1/10562=73...(21) HG2 ARG 35 - HA ASP 65 far 0 100 0 - 6.7-10.1 QG2 VAL 53 - HA ASP 65 far 0 87 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 11189 from cnoeabs.peaks (4.47, 6.93, 131.46 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11190 from cnoeabs.peaks (3.18, 6.93, 131.46 ppm; 6.18 A): 0 out of 3 assignments used, quality = 0.00: HB2 TRP 17 - QD PHE 23 poor 12 61 20 - 4.7-11.9 HD2 ARG 55 - QD PHE 23 far 10 99 10 - 6.6-9.9 HD3 ARG 55 - QD PHE 23 far 10 98 10 - 5.8-10.2 Violated in 12 structures by 0.57 A. Peak 11191 from cnoeabs.peaks (2.82, 6.93, 131.46 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HB3 ASN 54 - QD PHE 23 far 0 98 0 - 8.6-10.9 HB2 ASP 40 - QD PHE 23 far 0 99 0 - 8.9-11.7 Violated in 20 structures by 1.75 A. Peak 11192 from cnoeabs.peaks (1.17, 6.93, 131.46 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 26 + QD PHE 23 OK 98 98 100 100 3.8-4.9 2.1/10555=91...(12) HG13 ILE 56 + QD PHE 23 OK 63 63 100 100 4.4-5.5 3.2/10605=96...(5) HG12 ILE 56 + QD PHE 23 OK 60 61 100 100 2.9-5.1 3.2/10605=96...(5) Violated in 0 structures by 0.00 A. Peak 11193 from cnoeabs.peaks (0.59, 6.93, 131.46 ppm; 6.07 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 56 + QD PHE 23 OK 99 99 100 100 2.0-4.0 1463/10605=91...(15) QG2 ILE 58 - QD PHE 23 poor 18 84 25 86 6.2-7.3 3.1/4797=61...(3) QD1 LEU 66 - QD PHE 23 far 0 80 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 11195 from cnoeabs.peaks (2.96, 6.88, 129.40 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11196 from cnoeabs.peaks (0.59, 6.88, 129.40 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 56 + HZ PHE 23 OK 99 99 100 100 3.5-4.8 8261/3.8=97, 11199=85...(7) QG2 ILE 58 + HZ PHE 23 OK 87 92 100 96 5.0-6.7 3.1/9813=68...(7) QD1 LEU 66 - HZ PHE 23 far 0 89 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 11198 from cnoeabs.peaks (0.88, 6.88, 129.40 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.96: QG2 ILE 56 + HZ PHE 23 OK 83 83 100 100 3.5-5.6 3.1/11199=83...(5) QG1 VAL 63 + HZ PHE 23 OK 76 76 100 99 3.0-5.5 10635/2.2=72...(11) QG1 VAL 53 - HZ PHE 23 poor 18 79 75 30 5.3-9.2 9869/11199=16...(3) QD1 LEU 64 - HZ PHE 23 far 0 69 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 11199 from cnoeabs.peaks (6.89, 0.60, 11.24 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.88: HZ PHE 23 + QD1 ILE 56 OK 88 95 100 94 3.5-4.8 3.8/8261=67...(6) HE21 GLN 25 - QD1 ILE 56 far 5 100 5 - 2.5-8.8 HE21 GLN 22 - QD1 ILE 56 far 5 99 5 - 4.7-11.4 HE21 GLN 111 - QD1 ILE 56 far 0 99 0 - 5.4-10.3 H LEU 29 - QD1 ILE 56 far 0 89 0 - 7.5-8.4 HD2 HIS 14 - QD1 ILE 56 far 0 100 0 - 8.1-14.3 Violated in 4 structures by 0.01 A. Peak 11200 from cnoeabs.peaks (6.89, 0.86, 17.79 ppm; 5.55 A): 1 out of 8 assignments used, quality = 0.97: HZ PHE 23 + QG2 ILE 56 OK 97 97 100 100 3.5-5.6 11199/1463=84...(5) HE21 GLN 111 - QG2 ILE 56 lone 6 100 45 13 4.9-7.6 4.6/11025=11 HE21 GLN 25 - QG2 ILE 56 far 5 100 5 - 3.4-8.7 HD2 HIS 14 - QG2 ILE 101 far 0 47 0 - 6.7-16.6 HE21 GLN 111 - QG2 ILE 101 far 0 48 0 - 7.1-9.9 HD2 HIS 14 - QG2 ILE 56 far 0 99 0 - 7.2-13.4 HE21 GLN 22 - QG2 ILE 56 far 0 97 0 - 7.3-11.8 H LEU 29 - QG2 ILE 56 far 0 83 0 - 8.5-9.0 Violated in 1 structures by 0.00 A. Peak 11202 from cnoeabs.peaks (4.04, 0.60, 11.24 ppm; 5.07 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.97: HA VAL 63 + QD1 ILE 56 OK 97 97 100 99 4.6-4.9 3.2/9866=75...(13) HA LYS 24 - QD1 ILE 56 far 0 73 0 - 6.1-8.9 HA GLN 25 - QD1 ILE 56 far 0 99 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 11203 from cnoeabs.peaks (4.47, 0.60, 11.24 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: HA SER 44 - QD1 ILE 56 far 0 100 0 - 9.9-11.3 Violated in 20 structures by 5.84 A. Peak 11204 from cnoeabs.peaks (4.46, 0.86, 17.79 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.83: HA ILE 58 + QG2 ILE 56 OK 70 73 100 95 3.3-4.1 4.1/10135=79...(7) HA SER 103 + QG2 ILE 101 OK 43 43 100 99 3.8-4.9 3.6/10604=81...(15) HA ILE 58 - QG2 ILE 101 far 0 29 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 11205 from cnoeabs.peaks (6.70, 3.87, 59.28 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: * QE TYR 27 + HA LYS 36 OK 99 99 100 100 2.7-4.3 4789=74, 9779/3.8=62...(22) HZ PHE 43 - HA LYS 36 far 0 95 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 11206 from cnoeabs.peaks (6.91, 7.20, 133.15 ppm; 5.96 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 22 + QD TYR 27 OK 94 99 100 96 2.2-5.3 1.7/11177=95, 6078/4.6=8 H LEU 29 + QD TYR 27 OK 92 99 100 92 5.4-6.0 6113/5.0=82...(6) HE21 GLN 25 - QD TYR 27 far 0 93 0 - 6.6-11.1 HZ PHE 23 - QD TYR 27 far 0 67 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 11207 from cnoeabs.peaks (6.95, 3.87, 59.28 ppm; 6.08 A increased from 5.41 A): 1 out of 2 assignments used, quality = 0.91: QD PHE 38 + HA LYS 36 OK 91 92 100 99 5.7-6.0 6260/6253=73...(11) QD PHE 23 - HA LYS 36 far 0 97 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 11208 from cnoeabs.peaks (3.87, 2.97, 38.91 ppm; 5.99 A increased from 4.79 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + HB3 TYR 27 OK 100 100 100 100 4.9-6.1 11205/4.5=74, ~10970=56...(18) HA LYS 36 - HB3 PHE 67 far 0 33 0 - 6.6-7.6 Violated in 1 structures by 0.01 A. Peak 11209 from cnoeabs.peaks (7.82, 4.20, 61.03 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: H SER 44 + HA PHE 43 OK 100 100 100 100 3.5-3.6 3.6=100 H SER 44 + HA PHE 45 OK 57 57 100 100 5.2-5.4 6355/3.6=95...(9) H ARG 55 - HA PHE 43 far 0 73 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 11211 from cnoeabs.peaks (4.19, 7.35, 131.53 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: HA PHE 43 + QD PHE 43 OK 96 96 100 100 2.1-2.6 3.1=100 HB3 SER 44 + QD PHE 43 OK 49 65 100 75 5.9-7.2 6353/5.0=31...(5) HB2 SER 44 + QD PHE 43 OK 41 65 100 63 5.6-6.2 6352/5.0=31, ~11500=24...(5) HA PHE 38 - QD PHE 43 far 0 87 0 - 7.8-8.0 HA PHE 67 - QD PHE 43 far 0 99 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 11212 from cnoeabs.peaks (7.83, 7.35, 131.53 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.89: H SER 44 + QD PHE 43 OK 89 89 100 100 3.7-4.4 5.0=100 H ARG 55 - QD PHE 43 poor 20 99 20 - 6.6-8.7 H TYR 119 - QD PHE 43 far 0 78 0 - 8.1-9.9 H TYR 27 - QD PHE 43 far 0 94 0 - 8.3-9.0 H LEU 26 - QD PHE 43 far 0 99 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 11214 from cnoeabs.peaks (0.67, 4.20, 61.03 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 39 + HA PHE 43 OK 98 100 100 98 6.1-6.6 8130/6.2=72...(9) QD2 LEU 66 + HA PHE 43 OK 95 100 95 100 4.8-7.5 8394/4.8=88, 8395/6.2=72...(8) HB3 LEU 116 - HA PHE 43 far 0 99 0 - 9.0-10.0 QD2 LEU 66 - HA PHE 45 far 0 56 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 11215 from cnoeabs.peaks (1.66, 4.22, 60.96 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.97: HD3 LYS 48 + HA PHE 45 OK 85 89 100 96 2.0-3.4 3.0/10469=48...(13) HD2 LYS 48 + HA PHE 45 OK 80 97 85 97 1.9-5.2 3.0/10469=48...(12) HD2 LYS 48 - HA PHE 43 far 0 52 0 - 7.4-9.4 HD3 LYS 48 - HA PHE 43 far 0 45 0 - 7.7-8.8 HG LEU 97 - HA ILE 101 far 0 60 0 - 8.9-9.5 HB3 LEU 26 - HA PHE 43 far 0 41 0 - 9.2-9.8 HB2 LYS 114 - HA PHE 43 far 0 56 0 - 9.6-10.5 HB2 ARG 145 - HA ILE 101 far 0 92 0 - 9.8-26.8 Violated in 0 structures by 0.00 A. Peak 11216 from cnoeabs.peaks (7.83, 7.00, 129.93 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.88: H LEU 26 + QE PHE 43 OK 62 98 100 63 6.4-6.9 10869/4755=34...(3) H TYR 27 + QE PHE 43 OK 50 92 100 54 6.1-7.0 11186/4755=28...(4) H TYR 119 + HZ PHE 45 OK 36 36 100 100 2.6-5.2 2.8/9429=97, ~9428=83...(10) H ARG 55 - QE PHE 43 far 5 99 5 - 7.0-9.2 H SER 44 - QE PHE 43 lone 2 86 100 2 5.7-6.1 H TYR 119 - QE PHE 43 far 0 79 0 - 8.7-10.6 H SER 44 - HZ PHE 45 far 0 40 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 11217 from cnoeabs.peaks (4.22, 7.00, 129.93 ppm; 6.80 A): 4 out of 6 assignments used, quality = 0.95: HA PHE 43 + QE PHE 43 OK 72 72 100 100 4.4-4.7 4.8=100 HA PHE 67 + HZ PHE 67 OK 53 62 100 87 6.0-6.4 7.2=85, 1929/2.2=7 HA PHE 45 + HZ PHE 45 OK 51 51 100 100 6.4-6.6 6.2=100 HA PHE 67 + QE PHE 43 OK 25 62 100 41 6.1-7.1 8396/5562=15...(5) HA PHE 43 - HZ PHE 45 far 0 32 0 - 8.6-9.7 HA PHE 45 - QE PHE 43 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 11218 from cnoeabs.peaks (2.08, 7.00, 129.93 ppm; 5.41 A): 6 out of 15 assignments used, quality = 1.00: HB VAL 53 + QE PHE 43 OK 93 93 100 100 3.7-5.1 2.1/10632=99...(13) HB2 LEU 26 + QE PHE 43 OK 92 95 100 97 4.2-4.9 ~10883=58, ~10962=49...(11) HG2 PRO 118 + HZ PHE 45 OK 52 52 100 100 2.0-4.3 ~9426=65, ~10301=54...(14) HG2 GLU 122 + HZ PHE 45 OK 50 50 100 100 2.3-5.6 9444/2.2=84, 10323=80...(16) HA ARG 35 + HZ PHE 67 OK 49 64 100 76 4.1-4.6 9776/2.2=46, 9778/3.8=32...(4) HD2 ARG 49 + HZ PHE 45 OK 44 44 100 100 2.7-4.9 10665=90, 9804/2.2=78...(9) HB3 LYS 36 - QE PHE 43 far 0 99 0 - 6.6-7.8 HG2 PRO 33 - HZ PHE 67 far 0 91 0 - 7.3-8.8 HA ARG 35 - QE PHE 43 far 0 64 0 - 7.6-8.2 HB3 GLN 25 - QE PHE 43 far 0 96 0 - 8.1-9.9 HG2 PRO 118 - QE PHE 43 far 0 100 0 - 8.5-10.5 HG3 PRO 33 - HZ PHE 67 far 0 99 0 - 8.6-10.1 HD2 ARG 49 - QE PHE 43 far 0 92 0 - 9.5-12.2 HB3 LYS 36 - HZ PHE 67 far 0 99 0 - 9.8-10.8 HB2 PRO 129 - HZ PHE 45 far 0 49 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 11219 from cnoeabs.peaks (1.06, 7.00, 129.93 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.98: QG2 VAL 53 + QE PHE 43 OK 98 98 100 100 3.0-4.0 9809=98, 2.1/10632=79...(17) QD2 LEU 26 - QE PHE 43 far 9 93 10 - 4.6-4.9 HG2 ARG 35 - HZ PHE 67 far 0 98 0 - 5.3-7.2 HG2 ARG 35 - QE PHE 43 far 0 98 0 - 6.9-9.9 HB2 LEU 116 - QE PHE 43 far 0 67 0 - 7.4-9.2 QG2 VAL 53 - HZ PHE 45 far 0 49 0 - 8.7-9.7 HB2 LEU 116 - HZ PHE 45 far 0 29 0 - 8.8-11.3 QD2 LEU 26 - HZ PHE 67 far 0 93 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 11220 from cnoeabs.peaks (0.91, 7.00, 129.93 ppm; 4.24 A): 1 out of 8 assignments used, quality = 0.99: QG1 VAL 53 + QE PHE 43 OK 99 99 100 100 2.6-3.7 10632=99, 10631/2.2=81...(16) QG2 VAL 63 - QE PHE 43 far 0 89 0 - 5.8-6.4 QD2 LEU 29 - QE PHE 43 far 0 99 0 - 6.3-6.9 QG1 VAL 63 - QE PHE 43 far 0 99 0 - 7.4-8.2 QD2 LEU 29 - HZ PHE 67 far 0 99 0 - 8.1-9.0 HB2 LEU 64 - QE PHE 43 far 0 98 0 - 9.3-10.2 QG2 ILE 91 - HZ PHE 67 far 0 89 0 - 9.4-10.2 QG2 ILE 91 - QE PHE 43 far 0 89 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 11221 from cnoeabs.peaks (0.66, 7.00, 129.93 ppm; 4.24 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 66 + QE PHE 43 OK 97 98 100 99 1.7-3.7 8395/2.2=68, 8394=57...(18) QD2 LEU 39 + QE PHE 43 OK 97 98 100 98 2.9-3.7 8130/2.2=70, 8131=45...(15) QD2 LEU 64 - QE PHE 43 far 0 59 0 - 6.3-7.2 QD2 LEU 39 - HZ PHE 67 far 0 98 0 - 6.6-7.0 HB3 LEU 116 - QE PHE 43 far 0 86 0 - 7.0-8.6 HB3 LEU 116 - HZ PHE 45 far 0 40 0 - 7.9-10.5 QD2 LEU 66 - HZ PHE 45 far 0 49 0 - 9.2-13.2 QD2 LEU 39 - HZ PHE 45 far 0 50 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 11222 from cnoeabs.peaks (0.59, 7.00, 129.93 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 56 + QE PHE 43 OK 99 99 100 100 3.6-4.5 8260/2.2=99, ~10606=61...(7) QG1 VAL 71 + HZ PHE 67 OK 94 96 100 97 4.4-5.3 2.1/8525=62, 8527/2.2=58...(5) QD1 LEU 66 + QE PHE 43 OK 89 89 100 100 3.4-4.6 ~8395=92, 9893/8163=76...(13) QD2 LEU 79 - HZ PHE 45 far 0 28 0 - 8.7-10.4 QD1 LEU 66 - HZ PHE 45 far 0 42 0 - 9.6-12.0 QD2 LEU 79 - QE PHE 43 far 0 64 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 11224 from cnoeabs.peaks (0.30, 7.00, 129.93 ppm; 5.46 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 42 + QE PHE 43 OK 99 99 100 100 1.9-3.1 8163=99, 8405/8394=49...(13) QD2 LEU 42 - HZ PHE 45 far 0 51 0 - 7.0-8.9 QD2 LEU 42 - HZ PHE 67 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 11225 from cnoeabs.peaks (7.19, 3.51, 38.81 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 11226 from cnoeabs.peaks (6.32, 3.51, 38.81 ppm; 6.71 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HB2 PHE 45 OK 100 100 100 100 3.7-4.5 4753/2.4=93...(8) Violated in 0 structures by 0.00 A. Peak 11227 from cnoeabs.peaks (6.34, 3.46, 38.81 ppm; 6.03 A): 1 out of 1 assignment used, quality = 0.65: QD TYR 119 + HB3 PHE 45 OK 65 65 100 99 4.3-4.8 2.2/11502=74, ~9818=61...(7) Violated in 0 structures by 0.00 A. Peak 11228 from cnoeabs.peaks (4.76, 7.01, 129.35 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 117 - HZ PHE 45 far 9 90 10 - 7.1-9.0 Violated in 20 structures by 1.40 A. Peak 11229 from cnoeabs.peaks (3.09, 7.01, 129.35 ppm; 6.12 A): 2 out of 4 assignments used, quality = 1.00: HA TYR 119 + HZ PHE 45 OK 100 100 100 100 2.9-4.8 9429=99, 9428/2.2=99...(12) HD3 ARG 49 + HZ PHE 45 OK 99 99 100 100 2.8-4.1 9828/2.2=97...(12) HB3 ASP 30 - HZ PHE 67 lone 5 44 90 12 4.3-7.0 8450/4828=10 HE3 LYS 34 - HZ PHE 67 lone 4 30 100 13 3.9-6.4 4.6/11230=12 Violated in 0 structures by 0.00 A. Peak 11230 from cnoeabs.peaks (1.94, 7.01, 129.35 ppm; 5.43 A): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 122 + HZ PHE 45 OK 100 100 100 100 3.5-4.8 10322=100, 10247/2.2=92...(16) HB2 PRO 118 + HZ PHE 45 OK 78 78 100 100 1.9-3.6 9426/2.2=63, ~10301=59...(18) HB2 LYS 34 + HZ PHE 67 OK 39 42 100 91 2.8-4.8 10805/2.2=62, ~9795=50...(6) Violated in 0 structures by 0.00 A. Peak 11236 from cnoeabs.peaks (8.03, 7.08, 133.19 ppm; 6.18 A): 1 out of 1 assignment used, quality = 0.57: H VAL 73 + QD TYR 70 OK 57 60 100 96 5.3-6.1 ~6771=57, ~11538=51...(8) Violated in 0 structures by 0.00 A. Peak 11237 from cnoeabs.peaks (7.24, 7.14, 131.28 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 106 + QD PHE 106 OK 99 99 100 100 3.8-3.8 3.8=100 QD PHE 45 + QE PHE 45 OK 30 30 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 11238 from cnoeabs.peaks (7.24, 7.28, 131.68 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 11240 from cnoeabs.peaks (1.06, 7.28, 131.68 ppm; 6.03 A): 1 out of 2 assignments used, quality = 0.41: QG2 THR 110 + QE PHE 106 OK 41 68 100 59 3.8-5.1 9278=59 HG3 LYS 114 - QE PHE 106 far 0 99 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 11241 from cnoeabs.peaks (2.69, 7.16, 118.50 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HB3 TYR 115 + QE TYR 115 OK 100 100 100 100 4.4-4.5 4.5=100 HB2 PHE 43 - QE TYR 115 far 0 100 0 - 7.5-9.7 HB3 ASP 16 - QE TYR 115 far 0 97 0 - 7.9-16.0 Violated in 0 structures by 0.00 A. Peak 11243 from cnoeabs.peaks (4.40, 0.63, 25.34 ppm; 5.34 A increased from 5.03 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 57 + QD2 LEU 64 OK 100 100 100 100 4.8-5.2 2.3/10593=97...(13) HA ILE 58 + QD2 LEU 64 OK 45 63 100 72 5.5-5.8 3.6/11022=36...(7) HA ASN 96 - QD2 LEU 64 far 0 63 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 11244 from cnoeabs.peaks (4.63, 0.63, 25.34 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 111 + QD2 LEU 64 OK 97 97 100 100 4.1-4.7 10181=92, 2.9/11014=87...(18) HG1 THR 110 - QD2 LEU 64 far 0 97 0 - 6.6-8.8 HA GLN 62 - QD2 LEU 64 far 0 63 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 11246 from cnoeabs.peaks (9.99, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HE1 TRP 17 + HA2 GLY 15 OK 88 100 100 88 1.9-7.1 8033=55, 2.6/10960=39...(4) HE1 TRP 17 + HA3 GLY 15 OK 86 100 95 90 3.7-8.2 8033/1.8=67...(4) Violated in 0 structures by 0.00 A. Peak 11247 from cnoeabs.peaks (10.00, 2.99, 30.32 ppm; 6.57 A): 1 out of 1 assignment used, quality = 0.87: HE1 TRP 17 + HB3 HIS 14 OK 87 89 100 98 3.0-6.1 2.8/11248=81...(3) Violated in 0 structures by 0.00 A. Peak 11248 from cnoeabs.peaks (7.30, 2.99, 30.32 ppm; 6.24 A): 1 out of 1 assignment used, quality = 0.83: HZ2 TRP 17 + HB3 HIS 14 OK 83 96 100 86 3.4-6.4 2.8/11247=69, 5.0/11249=52 Violated in 4 structures by 0.01 A. Peak 11249 from cnoeabs.peaks (7.06, 2.99, 30.32 ppm; 6.64 A): 1 out of 1 assignment used, quality = 0.92: HD1 TRP 17 + HB3 HIS 14 OK 92 99 100 93 3.8-6.7 2.6/11247=80, 5.0/11248=63 Violated in 2 structures by 0.00 A. Peak 11252 from cnoeabs.peaks (9.99, 2.22, 31.89 ppm; 6.27 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HB3 PRO 12 OK 100 100 100 100 2.8-4.7 8040/1.8=100...(11) Violated in 0 structures by 0.00 A. Peak 11253 from cnoeabs.peaks (7.02, 4.33, 63.12 ppm; 6.13 A): 1 out of 1 assignment used, quality = 0.78: HH2 TRP 17 + HA PRO 12 OK 78 78 100 100 3.1-6.2 ~9771=67, ~11048=66...(7) Violated in 2 structures by 0.00 A. Peak 11254 from cnoeabs.peaks (7.02, 1.92, 27.30 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.84: HH2 TRP 17 + HG3 PRO 12 OK 64 68 95 100 2.9-7.7 ~10665=81, ~9771=78...(9) HH2 TRP 17 + HG2 PRO 12 OK 54 68 80 100 4.6-7.8 2.5/10665=96, ~9771=78...(8) Violated in 1 structures by 0.01 A. Peak 11258 from cnoeabs.peaks (5.02, 3.65, 66.86 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 92 + HA THR 92 OK 100 100 100 100 3.4-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 11260 from cnoeabs.peaks (4.28, 1.14, 21.59 ppm; 2.84 A): 2 out of 5 assignments used, quality = 0.87: * HA THR 18 + QG2 THR 18 OK 83 96 100 86 2.0-3.2 10851=78, 3.0/11271=29, ~10851=9 HA ARG 89 + QG2 THR 92 OK 25 31 100 79 3.0-3.3 8947=31, 7064/7076=22...(11) HB THR 99 - QG2 THR 92 far 0 33 0 - 4.8-5.2 HA SER 100 - QG2 THR 92 far 0 23 0 - 6.4-7.3 HA LEU 95 - QG2 THR 92 far 0 36 0 - 6.8-6.9 Violated in 1 structures by 0.00 A. Peak 11262 from cnoeabs.peaks (4.38, 1.14, 21.59 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 18 + QG2 THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HA ASN 96 - QG2 THR 92 far 0 38 0 - 6.7-7.1 HA ASP 65 - QG2 THR 92 far 0 22 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 11263 from cnoeabs.peaks (1.14, 4.38, 70.33 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + HB THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 11264 from cnoeabs.peaks (4.29, 4.38, 70.33 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 18 + HB THR 18 OK 99 99 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 11265 from cnoeabs.peaks (4.38, 4.38, 70.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 18 + HB THR 18 OK 100 100 - 100 Peak 11266 from cnoeabs.peaks (1.14, 4.29, 61.03 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + HA THR 18 OK 100 100 100 100 2.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 11267 from cnoeabs.peaks (4.28, 4.29, 61.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA THR 18 + HA THR 18 OK 99 99 - 100 Peak 11268 from cnoeabs.peaks (4.39, 4.29, 61.03 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 18 + HA THR 18 OK 100 100 100 100 2.4-2.7 3.0=100 HA PRO 57 - HA THR 18 far 0 76 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 11269 from cnoeabs.peaks (7.10, 4.29, 61.03 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 11270 from cnoeabs.peaks (7.11, 4.38, 70.33 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 11271 from cnoeabs.peaks (8.30, 1.14, 21.59 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.92: * H THR 18 + QG2 THR 18 OK 92 100 100 92 2.0-3.6 4.0=70, 3.0/10851=64 H THR 99 - QG2 THR 92 poor 17 34 70 70 3.8-5.5 3.0/10163=39...(9) H GLN 25 - QG2 THR 18 far 3 63 5 - 4.0-13.4 H LEU 64 - QG2 THR 92 far 0 33 0 - 7.8-8.3 H LEU 64 - QG2 THR 18 far 0 96 0 - 8.7-14.7 H VAL 71 - QG2 THR 92 far 0 37 0 - 9.3-9.5 Violated in 3 structures by 0.00 A. Peak 11272 from cnoeabs.peaks (8.29, 4.38, 70.33 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: H THR 18 + HB THR 18 OK 99 99 100 100 2.7-3.9 3.9=100 H GLN 25 - HB THR 18 far 0 77 0 - 6.7-15.7 Violated in 0 structures by 0.00 A. Peak 11273 from cnoeabs.peaks (8.28, 4.29, 61.03 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.85: H THR 18 + HA THR 18 OK 85 85 100 100 2.8-2.9 3.0=100 H GLN 25 - HA THR 18 far 0 98 0 - 7.6-15.3 Violated in 0 structures by 0.00 A. Peak 11289 from cnoeabs.peaks (6.54, 0.58, 16.80 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11296 from cnoeabs.peaks (4.58, 1.26, 25.29 ppm; 5.54 A): 0 out of 4 assignments used, quality = 0.00: HA MET 59 - HG2 LYS 61 poor 14 71 20 - 5.9-8.2 HA MET 59 - HG3 LYS 61 far 10 67 15 - 5.9-8.1 HA HIS 10 - HG2 LYS 61 far 0 68 0 - 6.3-14.1 HA HIS 10 - HG3 LYS 61 far 0 64 0 - 7.4-14.7 Violated in 19 structures by 0.30 A. Peak 11298 from cnoeabs.peaks (5.02, 3.06, 38.91 ppm; 6.21 A): 0 out of 1 assignment used, quality = 0.00: HG1 THR 92 - HB3 ASP 65 far 0 65 0 - 9.2-11.6 Violated in 20 structures by 4.93 A. Peak 11299 from cnoeabs.peaks (5.03, 2.97, 38.91 ppm; 6.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 11300 from cnoeabs.peaks (7.33, 4.55, 55.40 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.87: H ASP 30 + HA GLU 28 OK 87 87 100 100 3.8-4.2 6127/3.6=87...(4) H ARG 35 - HA GLU 28 lone 1 92 60 2 6.4-8.6 Violated in 0 structures by 0.00 A. Peak 11303 from cnoeabs.peaks (4.42, 0.91, 21.64 ppm; 4.52 A increased from 4.25 A): 1 out of 6 assignments used, quality = 0.92: HA ILE 58 + QG1 VAL 63 OK 92 92 100 100 4.2-4.5 8363/2.1=86...(19) HA ASP 40 - QG1 VAL 53 far 0 63 0 - 6.4-7.2 HA PRO 57 - QG1 VAL 53 far 0 62 0 - 6.6-7.5 HA PRO 57 - QG1 VAL 63 far 0 99 0 - 7.3-7.6 HA ILE 58 - QG1 VAL 53 far 0 54 0 - 8.3-9.1 HA ASP 30 - QG1 VAL 63 far 0 60 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 11305 from cnoeabs.peaks (4.31, 0.91, 22.18 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.85: HA ILE 56 + QG1 VAL 53 OK 85 100 100 85 3.3-4.0 9876=50, 3.8/11612=19...(10) HA PRO 12 - QG1 VAL 63 far 0 57 0 - 6.0-13.0 HA ILE 56 - QG1 VAL 63 far 0 65 0 - 6.6-6.9 HA THR 18 - QG1 VAL 63 far 0 44 0 - 6.8-11.7 HA THR 18 - QG1 VAL 53 far 0 78 0 - 7.0-14.9 Violated in 0 structures by 0.00 A. Peak 11306 from cnoeabs.peaks (4.35, 0.93, 20.65 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 65 + QG2 VAL 63 OK 100 100 100 100 3.5-3.6 3.0/11453=84...(10) HB THR 18 - QG2 VAL 63 far 0 60 0 - 8.3-13.0 HA PRO 12 - QG2 VAL 63 far 0 60 0 - 8.5-15.1 HA ASN 96 - QG2 VAL 63 far 0 78 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 11308 from cnoeabs.peaks (4.06, 1.90, 33.14 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.3-2.6 3.0=100 HA GLN 25 - HB2 LYS 24 far 0 89 0 - 5.4-5.7 HA LEU 26 - HB2 LYS 24 far 0 97 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 11309 from cnoeabs.peaks (4.06, 1.80, 33.14 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 HA GLN 25 + HB3 LYS 24 OK 57 89 90 71 3.8-5.4 10889/3.0=26...(8) HA LEU 26 - HB3 LYS 24 far 0 97 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 11310 from cnoeabs.peaks (4.06, 1.41, 24.28 ppm; 3.48 A): 2 out of 4 assignments used, quality = 0.94: * HA LYS 24 + HG2 LYS 24 OK 90 100 95 95 2.6-4.1 4.0=64, 11319/3.0=49...(8) HA GLN 25 + HG2 LYS 24 OK 37 89 55 75 3.5-5.8 10890=29, 10889/1.8=23...(11) HA GLU 90 - HG3 LYS 93 far 0 76 0 - 4.6-5.1 HA LEU 26 - HG2 LYS 24 far 0 97 0 - 7.1-9.0 Violated in 4 structures by 0.05 A. Peak 11311 from cnoeabs.peaks (4.06, 1.30, 24.28 ppm; 3.89 A increased from 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.8-3.9 4.0=90, 11320/1.8=83...(7) HA GLN 25 + HG3 LYS 24 OK 63 89 95 74 3.3-5.3 10890/1.8=28...(8) HA LEU 26 - HG3 LYS 24 far 0 97 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 11312 from cnoeabs.peaks (4.06, 1.63, 29.31 ppm; 3.84 A increased from 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.2-4.1 11319=100, 3.0/11362=73...(8) HA GLN 25 - HD2 LYS 24 poor 18 89 20 - 3.0-6.7 HA LEU 26 - HD2 LYS 24 far 0 97 0 - 7.1-9.6 Violated in 2 structures by 0.02 A. Peak 11313 from cnoeabs.peaks (4.06, 4.06, 59.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 24 + HA LYS 24 OK 100 100 - 100 Peak 11314 from cnoeabs.peaks (3.06, 4.06, 59.94 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.96: HB2 TYR 27 + HA LYS 24 OK 96 100 100 97 2.2-2.9 2.6/11340=61...(10) Violated in 0 structures by 0.00 A. Peak 11315 from cnoeabs.peaks (2.93, 4.06, 59.94 ppm; 4.19 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 35 - HA LYS 24 far 0 83 0 - 6.8-11.9 Violated in 20 structures by 5.24 A. Peak 11316 from cnoeabs.peaks (2.13, 4.06, 59.94 ppm; 5.25 A): 0 out of 1 assignment used, quality = 0.00: HG LEU 29 - HA LYS 24 far 0 81 0 - 7.1-7.7 Violated in 20 structures by 2.22 A. Peak 11317 from cnoeabs.peaks (1.90, 4.06, 59.94 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 24 + HA LYS 24 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LYS 36 - HA LYS 24 far 0 68 0 - 6.9-9.2 HG3 PRO 12 - HA LYS 24 far 0 73 0 - 8.4-23.1 HG2 PRO 12 - HA LYS 24 far 0 65 0 - 9.8-22.0 Violated in 0 structures by 0.00 A. Peak 11318 from cnoeabs.peaks (1.78, 4.06, 59.94 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.81: HB3 LYS 24 + HA LYS 24 OK 81 81 100 100 2.7-3.0 3.0=100 HB3 ARG 35 - HA LYS 24 far 0 98 0 - 8.2-11.5 HG LEU 39 - HA LYS 24 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11319 from cnoeabs.peaks (1.63, 4.06, 59.94 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HA LYS 24 OK 100 100 100 100 2.2-4.1 11312=95, 11362/3.0=71...(8) HB3 LEU 26 - HA LYS 24 far 0 99 0 - 6.1-6.8 Violated in 2 structures by 0.03 A. Peak 11320 from cnoeabs.peaks (1.44, 4.06, 59.94 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.60: HG2 LYS 24 + HA LYS 24 OK 60 63 100 95 2.6-4.1 4.0=69, 3.0/11319=51...(8) HG2 LYS 36 - HA LYS 24 far 0 63 0 - 8.7-11.3 Violated in 4 structures by 0.06 A. Peak 11321 from cnoeabs.peaks (1.31, 4.06, 59.94 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HA LYS 24 OK 100 100 100 100 2.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 11322 from cnoeabs.peaks (1.90, 1.90, 33.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 24 + HB2 LYS 24 OK 100 100 - 100 Peak 11323 from cnoeabs.peaks (1.81, 1.90, 33.14 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: HB3 LYS 24 + HB2 LYS 24 OK 97 97 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11324 from cnoeabs.peaks (1.63, 1.90, 33.14 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HB2 LYS 24 OK 100 100 100 100 1.9-3.6 3.7=100 HB3 LEU 26 - HB2 LYS 24 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 11325 from cnoeabs.peaks (1.42, 1.90, 33.14 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: HG2 LYS 24 + HB2 LYS 24 OK 97 97 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 11326 from cnoeabs.peaks (1.31, 1.90, 33.14 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11327 from cnoeabs.peaks (2.94, 1.80, 33.14 ppm; 6.05 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 35 - HB3 LYS 24 far 0 65 0 - 9.2-14.0 HB2 HIS 14 - HB3 LYS 24 far 0 93 0 - 9.6-18.6 Violated in 20 structures by 4.43 A. Peak 11328 from cnoeabs.peaks (1.90, 1.80, 33.14 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: HB2 LYS 24 + HB3 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB3 LYS 24 far 0 73 0 - 6.0-20.4 HG2 PRO 12 - HB3 LYS 24 far 0 65 0 - 7.2-19.3 HB2 GLN 62 - HB3 LYS 24 far 0 65 0 - 9.2-13.4 HB2 LYS 36 - HB3 LYS 24 far 0 68 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 11329 from cnoeabs.peaks (1.79, 1.80, 33.14 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 24 + HB3 LYS 24 OK 99 99 - 100 Peak 11330 from cnoeabs.peaks (1.64, 1.80, 33.14 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.1-3.5 3.7=100 HB3 LEU 26 - HB3 LYS 24 far 0 100 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 11331 from cnoeabs.peaks (1.42, 1.80, 33.14 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: HG2 LYS 24 + HB3 LYS 24 OK 93 93 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11332 from cnoeabs.peaks (1.30, 1.80, 33.14 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11333 from cnoeabs.peaks (2.93, 1.41, 24.28 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.91: HE3 LYS 93 + HG3 LYS 93 OK 79 79 100 100 2.1-3.6 3.8=100 HE2 LYS 93 + HG3 LYS 93 OK 59 59 100 100 2.1-3.5 3.8=100 HD2 ARG 35 - HG2 LYS 24 far 0 95 0 - 7.0-12.9 Violated in 0 structures by 0.00 A. Peak 11334 from cnoeabs.peaks (1.30, 1.41, 24.28 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 104 - HG3 LYS 93 far 0 61 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 11335 from cnoeabs.peaks (2.93, 1.30, 24.28 ppm; 3.40 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 35 - HG3 LYS 24 far 0 87 0 - 7.8-13.3 Violated in 20 structures by 7.19 A. Peak 11336 from cnoeabs.peaks (1.90, 1.30, 24.28 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 12 - HG3 LYS 24 far 0 65 0 - 7.0-21.1 HB2 LYS 36 - HG3 LYS 24 far 0 76 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 11337 from cnoeabs.peaks (1.62, 1.30, 24.28 ppm; 3.01 A increased from 2.83 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.7-3.0 3.0=100 HB3 LEU 26 - HG3 LYS 24 far 0 93 0 - 7.9-9.9 Violated in 1 structures by 0.00 A. Peak 11338 from cnoeabs.peaks (1.30, 1.30, 24.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HG3 LYS 24 OK 100 100 - 100 Peak 11339 from cnoeabs.peaks (1.42, 1.30, 24.28 ppm; 2.57 A): 1 out of 3 assignments used, quality = 0.99: HG2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HG3 LYS 24 far 0 95 0 - 8.6-13.6 HG2 LYS 36 - HG3 LYS 24 far 0 99 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 11340 from cnoeabs.peaks (7.19, 4.06, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.89: * QD TYR 27 + HA LYS 24 OK 89 92 100 96 2.8-4.4 2.6/11314=74...(6) H LYS 36 - HA LYS 24 far 0 100 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 11341 from cnoeabs.peaks (7.19, 1.90, 33.14 ppm; 5.90 A increased from 5.55 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 27 + HB2 LYS 24 OK 96 97 100 100 4.7-5.8 11340/3.0=92, ~11314=66...(10) HE3 TRP 17 - HB2 LYS 24 far 3 65 5 - 3.3-20.6 Violated in 0 structures by 0.00 A. Peak 11342 from cnoeabs.peaks (7.34, 1.80, 33.14 ppm; 4.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 11344 from cnoeabs.peaks (7.40, 1.30, 24.28 ppm; 6.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 11345 from cnoeabs.peaks (7.39, 1.63, 29.31 ppm; 5.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 11346 from cnoeabs.peaks (7.34, 4.06, 59.94 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 43 - HA LYS 24 far 0 98 0 - 9.6-10.4 Violated in 20 structures by 4.79 A. Peak 11347 from cnoeabs.peaks (7.83, 4.06, 59.94 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.89: * H TYR 27 + HA LYS 24 OK 89 95 100 95 3.3-3.6 3.9/11314=47...(12) H LEU 26 - HA LYS 24 poor 17 99 25 70 4.5-4.9 10895/3.6=32...(9) H TRP 17 - HA LYS 24 far 0 100 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 11348 from cnoeabs.peaks (8.30, 4.06, 59.94 ppm; 5.70 A): 0 out of 1 assignment used, quality = 0.00: H THR 18 - HA LYS 24 far 0 100 0 - 8.6-14.7 Violated in 20 structures by 6.28 A. Peak 11349 from cnoeabs.peaks (7.44, 1.90, 33.14 ppm; 5.56 A): 0 out of 0 assignments used, quality = 0.00: Peak 11350 from cnoeabs.peaks (7.73, 1.90, 33.14 ppm; 5.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 11351 from cnoeabs.peaks (8.43, 1.90, 33.14 ppm; 5.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 11352 from cnoeabs.peaks (7.42, 1.80, 33.14 ppm; 5.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 11353 from cnoeabs.peaks (7.84, 1.80, 33.14 ppm; 5.61 A): 2 out of 3 assignments used, quality = 0.90: H TYR 27 + HB3 LYS 24 OK 76 81 100 94 5.3-5.7 11347/3.0=75...(7) H LEU 26 + HB3 LYS 24 OK 60 93 95 68 5.0-6.3 10895/4.6=40...(4) H TRP 17 - HB3 LYS 24 far 10 100 10 - 5.8-14.2 Violated in 0 structures by 0.00 A. Peak 11354 from cnoeabs.peaks (8.29, 1.80, 33.14 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.95: H GLN 25 + HB3 LYS 24 OK 95 95 100 100 2.1-3.8 4.6=100 H THR 18 - HB3 LYS 24 far 5 92 5 - 5.9-13.8 Violated in 0 structures by 0.00 A. Peak 11356 from cnoeabs.peaks (8.10, 1.41, 24.28 ppm; 6.34 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.66: H ASN 96 + HG3 LYS 93 OK 66 68 100 97 6.1-6.6 11692/3015=71...(5) H ASP 16 - HG2 LYS 24 far 0 100 0 - 8.5-17.5 Violated in 3 structures by 0.02 A. Peak 11359 from cnoeabs.peaks (7.83, 1.63, 29.31 ppm; 6.55 A increased from 6.16 A): 2 out of 3 assignments used, quality = 0.95: H TYR 27 + HD2 LYS 24 OK 93 95 100 99 4.2-6.5 11347/11319=80...(7) H LEU 26 + HD2 LYS 24 OK 21 99 25 85 5.1-7.9 4.7/11360=70...(4) H TRP 17 - HD2 LYS 24 far 10 100 10 - 6.3-16.8 Violated in 0 structures by 0.00 A. Peak 11360 from cnoeabs.peaks (8.29, 1.63, 29.31 ppm; 5.81 A): 1 out of 3 assignments used, quality = 0.89: H GLN 25 + HD2 LYS 24 OK 89 89 100 100 2.2-5.8 3.6/11319=93...(9) H THR 18 - HD2 LYS 24 far 0 97 0 - 6.9-16.5 H ASP 32 - HD2 LYS 24 far 0 57 0 - 9.8-13.5 Violated in 1 structures by 0.00 A. Peak 11361 from cnoeabs.peaks (2.93, 1.63, 29.31 ppm; 2.52 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 35 - HD2 LYS 24 far 0 83 0 - 7.0-13.7 Violated in 20 structures by 8.65 A. Peak 11362 from cnoeabs.peaks (1.90, 1.63, 29.31 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.87: HB2 LYS 24 + HD2 LYS 24 OK 87 100 95 92 1.9-3.6 3.7=53, 3.0/10913=49...(9) HB2 LYS 36 - HD2 LYS 24 far 0 57 0 - 6.4-12.1 HG3 PRO 12 - HD2 LYS 24 far 0 83 0 - 8.7-23.1 HB2 GLN 62 - HD2 LYS 24 far 0 76 0 - 9.8-15.4 HG2 PRO 12 - HD2 LYS 24 far 0 76 0 - 10.0-22.1 Violated in 4 structures by 0.11 A. Peak 11363 from cnoeabs.peaks (1.63, 1.63, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 24 + HD2 LYS 24 OK 100 100 - 100 Peak 11364 from cnoeabs.peaks (1.41, 1.63, 29.31 ppm; 3.00 A increased from 2.67 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.5-2.9 3.0=100 HG2 LYS 36 - HD2 LYS 24 far 0 100 0 - 7.8-14.4 HB2 ARG 35 - HD2 LYS 24 far 0 97 0 - 7.9-14.0 Violated in 0 structures by 0.00 A. Peak 11365 from cnoeabs.peaks (1.30, 1.63, 29.31 ppm; 3.03 A increased from 2.69 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11366 from cnoeabs.peaks (7.39, 4.06, 59.94 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 11367 from cnoeabs.peaks (4.04, 3.06, 38.91 ppm; 5.40 A): 4 out of 8 assignments used, quality = 1.00: HA GLN 25 + HB2 TYR 27 OK 94 100 100 94 5.1-5.6 11460/6104=71...(8) HA LYS 24 + HB2 TYR 27 OK 89 89 100 100 2.2-2.9 11314=83, 11368/1.8=77...(10) HA LEU 26 + HB2 TYR 27 OK 57 63 95 95 5.5-6.1 3.6/6096=85, 2.9/290=36...(9) HA LEU 26 + HB3 ASP 65 OK 25 34 85 87 4.3-6.6 3.8/10565=68...(11) HA GLN 25 - HB3 ASP 65 far 0 65 0 - 7.0-9.6 HA VAL 63 - HB3 ASP 65 far 0 52 0 - 8.2-8.7 HA GLU 37 - HB2 TYR 27 far 0 78 0 - 9.6-11.0 HA GLN 25 - HB2 PHE 67 far 0 31 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 11368 from cnoeabs.peaks (4.05, 2.97, 38.91 ppm; 5.01 A): 1 out of 8 assignments used, quality = 0.97: HA LYS 24 + HB3 TYR 27 OK 97 97 100 100 2.7-4.1 11314/1.8=91...(8) HA LEU 26 - HB3 PHE 67 poor 13 22 95 61 4.8-5.7 10851/10536=34...(6) HA LEU 26 - HB3 TYR 27 far 4 81 5 - 5.5-6.6 HA GLN 25 - HB3 TYR 27 far 0 99 0 - 5.8-6.6 HA GLN 25 - HB3 PHE 67 far 0 32 0 - 8.8-9.7 HA GLU 37 - HB3 TYR 27 far 0 60 0 - 8.9-10.6 HA LYS 34 - HB3 TYR 27 far 0 73 0 - 9.0-12.0 HD2 PRO 33 - HB3 TYR 27 far 0 100 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 11370 from cnoeabs.peaks (2.92, 1.90, 33.14 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 35 - HB2 LYS 24 far 0 99 0 - 8.7-13.8 Violated in 20 structures by 4.55 A. Peak 11371 from cnoeabs.peaks (4.65, 1.90, 33.14 ppm; 5.05 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 16 - HB2 LYS 24 far 0 63 0 - 6.8-17.7 HA MET 11 - HB2 LYS 24 far 0 97 0 - 8.8-24.4 HA GLN 62 - HB2 LYS 24 far 0 99 0 - 9.7-13.1 Violated in 20 structures by 4.88 A. Peak 11372 from cnoeabs.peaks (2.44, 1.30, 24.28 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 28 + HG3 LYS 24 OK 97 97 100 100 2.4-4.7 10862=95, 8054/1.8=82...(10) HG2 MET 11 - HG3 LYS 24 far 0 100 0 - 7.2-23.4 Violated in 0 structures by 0.00 A. Peak 11373 from cnoeabs.peaks (2.08, 1.30, 24.28 ppm; 6.06 A increased from 5.39 A): 1 out of 4 assignments used, quality = 0.76: HB3 GLN 25 + HG3 LYS 24 OK 76 87 100 88 4.8-5.9 2.9/10889=43, ~10890=32...(7) HB2 LEU 26 - HG3 LYS 24 far 0 100 0 - 7.0-8.5 HB3 GLN 62 - HG3 LYS 24 far 0 98 0 - 8.9-11.1 HB3 LYS 36 - HG3 LYS 24 far 0 95 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 11374 from cnoeabs.peaks (4.54, 7.96, 57.75 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 11375 from cnoeabs.peaks (1.21, 0.63, 25.34 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.89: QG2 THR 107 + QD2 LEU 64 OK 89 92 100 97 2.8-3.7 10406/10409=48...(15) HB3 LEU 108 - QD2 LEU 64 far 0 85 0 - 5.0-5.7 QD1 LEU 26 - QD2 LEU 64 far 0 68 0 - 5.2-5.8 HG13 ILE 56 - QD2 LEU 64 far 0 100 0 - 5.5-6.7 HG12 ILE 56 - QD2 LEU 64 far 0 100 0 - 5.5-7.7 HG12 ILE 101 - QD2 LEU 64 far 0 68 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 11376 from cnoeabs.peaks (0.64, 1.17, 23.77 ppm; 3.57 A increased from 3.36 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 64 + QD1 LEU 69 OK 99 100 100 99 3.2-3.5 11015/2.1=82...(17) QD2 LEU 79 - QD1 LEU 69 far 0 89 0 - 6.9-7.3 QD1 LEU 126 - QD1 LEU 69 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 11377 from cnoeabs.peaks (0.64, 1.90, 41.39 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 64 + HB3 LEU 69 OK 99 99 100 100 4.7-4.9 11015/3.2=93...(14) QD2 LEU 66 - HB3 LEU 69 far 6 60 10 - 5.4-6.2 QD2 LEU 39 - HB3 LEU 69 far 0 63 0 - 5.9-6.2 QD2 LEU 79 - HB3 LEU 69 far 0 83 0 - 6.6-7.1 QD1 LEU 126 - HB3 LEU 69 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 11378 from cnoeabs.peaks (0.64, 1.38, 41.39 ppm; 6.02 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 64 + HB2 LEU 69 OK 100 100 100 100 4.1-4.3 11015/3.2=99...(15) QD2 LEU 79 - HB2 LEU 69 far 0 89 0 - 7.9-8.4 QD1 LEU 126 - HB2 LEU 69 far 0 100 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 11379 from cnoeabs.peaks (2.70, 0.52, 22.80 ppm; 6.20 A): 5 out of 7 assignments used, quality = 1.00: HB3 TYR 115 + QD1 LEU 42 OK 95 95 100 100 3.8-5.2 9377/8143=94...(13) HB3 MET 46 + QD1 LEU 42 OK 89 89 100 100 3.1-4.7 3.0/8151=94, 4.2/8147=90...(13) HB2 PHE 43 + QD1 LEU 42 OK 89 89 100 100 6.0-6.5 3.0/8157=92, 3.8/6329=89...(8) HB3 TYR 70 + QD1 LEU 42 OK 65 71 100 91 4.4-5.0 ~8152=58, ~8152=36...(9) HB2 PHE 38 + QD1 LEU 42 OK 22 71 40 76 6.6-7.2 4.5/8159=44, 5.8/8159=31...(7) HB3 GLU 120 - QD1 LEU 42 far 8 78 10 - 6.0-7.7 HB3 CYS 121 - QD1 LEU 42 far 0 99 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 11382 from cnoeabs.peaks (1.43, 2.22, 36.00 ppm; 4.87 A): 2 out of 5 assignments used, quality = 0.88: HG2 LYS 24 + HG2 GLU 28 OK 73 81 90 100 3.3-5.8 8054/1.8=82, ~10862=61...(14) HG2 LYS 36 + HG2 GLU 37 OK 55 61 90 100 2.0-5.9 2.9/10800=82, ~9800=64...(11) HB2 ARG 35 - HG2 GLU 28 far 0 63 0 - 5.9-9.7 HB2 ARG 35 - HG2 GLU 37 far 0 46 0 - 6.2-8.6 HG2 LYS 36 - HG2 GLU 28 far 0 81 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 11385 from cnoeabs.peaks (1.24, 6.70, 117.94 ppm; 6.80 A increased from 6.62 A): 0 out of 2 assignments used, quality = 0.00: HD3 LYS 123 - QE TYR 70 lone 2 90 75 2 6.1-8.7 HB2 LEU 132 - QE TYR 70 far 0 68 0 - 8.8-11.5 Violated in 10 structures by 0.28 A. Peak 11386 from cnoeabs.peaks (2.85, 6.70, 117.94 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 CYS 121 - QE TYR 70 lone 2 92 100 2 6.9-7.2 Violated in 20 structures by 0.25 A. Peak 11389 from cnoeabs.peaks (4.37, 3.60, 44.61 ppm; 4.76 A increased from 4.01 A): 1 out of 1 assignment used, quality = 0.74: HA ASP 30 + HA2 GLY 31 OK 74 90 100 82 4.5-4.5 9770/3.5=50, ~6143=41, ~6144=40 Violated in 0 structures by 0.00 A. Peak 11393 from cnoeabs.peaks (1.73, 0.96, 19.03 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.97: HB2 ARG 49 + QG2 THR 51 OK 97 97 100 100 2.0-3.5 3.0/8226=79...(13) HG LEU 66 - QG2 THR 51 far 0 99 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 11395 from cnoeabs.peaks (7.71, 1.96, 30.27 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H GLN 62 + HB2 LYS 61 OK 95 95 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 11397 from cnoeabs.peaks (8.99, 2.29, 33.54 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.94: H MET 59 + HG3 GLN 62 OK 77 78 100 99 4.0-5.5 8338/4.9=83...(11) H MET 59 + HG2 GLN 62 OK 73 77 100 95 3.8-4.7 8338/4.9=83...(6) Violated in 0 structures by 0.00 A. Peak 11399 from cnoeabs.peaks (4.58, 2.29, 33.54 ppm; 5.36 A): 3 out of 5 assignments used, quality = 0.78: HA MET 59 + HG2 GLN 62 OK 56 89 100 63 5.3-5.6 3.0/11397=22...(5) HA MET 59 + HG3 GLN 62 OK 36 88 65 63 5.7-6.7 3.0/11397=24...(5) HA LEU 97 + HG2 GLN 62 OK 21 71 100 30 3.8-5.0 9172/10131=11...(3) HA LEU 97 - HG3 GLN 62 poor 20 70 100 29 3.9-5.4 8311/9852=11...(3) HA ASN 130 - HB3 MET 113 far 0 55 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 11400 from cnoeabs.peaks (8.34, 3.08, 43.05 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + HA2 GLY 78 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11401 from cnoeabs.peaks (7.64, 0.71, 25.72 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: H VAL 82 + QD1 LEU 87 OK 97 97 100 100 3.9-4.5 6896/8882=86...(26) H LYS 93 - QD1 LEU 87 far 0 83 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 11402 from cnoeabs.peaks (7.34, 0.71, 25.72 ppm; 5.59 A): 1 out of 3 assignments used, quality = 0.83: H GLY 77 + QD1 LEU 87 OK 83 83 100 100 4.6-5.4 3.6/8652=87...(14) H GLU 81 - QD1 LEU 87 far 15 97 15 - 5.9-6.4 H ARG 109 - QD1 LEU 87 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 11403 from cnoeabs.peaks (6.77, 0.71, 25.72 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.83: H LYS 76 + QD1 LEU 87 OK 83 83 100 100 4.5-5.1 3.0/8652=91...(17) QE TYR 112 - QD1 LEU 87 far 0 96 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 11404 from cnoeabs.peaks (7.77, 0.71, 22.21 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.85: H GLU 90 + QD2 LEU 87 OK 85 85 100 100 3.9-4.4 8954=73, 3.9/8898=52...(16) Violated in 1 structures by 0.00 A. Peak 11406 from cnoeabs.peaks (6.79, 1.30, 26.06 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.99: H LYS 76 + HG LEU 87 OK 95 100 95 100 5.4-7.5 ~8652=89, ~8652=88...(15) QE TYR 112 + HG LEU 79 OK 79 79 100 100 3.8-5.0 ~8717=98, ~8719=97...(13) HZ3 TRP 17 - HG13 ILE 58 far 5 50 10 - 4.1-14.4 HZ3 TRP 17 - HG12 ILE 58 far 4 39 10 - 5.1-16.1 HE21 GLN 133 - HG LEU 79 far 0 72 0 - 8.8-9.9 QE TYR 112 - HG LEU 87 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 11407 from cnoeabs.peaks (7.54, 1.23, 42.32 ppm; 6.75 A): 3 out of 3 assignments used, quality = 1.00: H TRP 88 + HB3 LEU 87 OK 100 100 100 100 4.3-4.5 4.6=100 H ILE 91 + HB3 LEU 87 OK 97 97 100 100 4.4-5.5 11024/8808=90, ~11690=71...(12) H LYS 86 + HB3 LEU 87 OK 92 92 100 100 6.2-6.4 4.7/7002=94...(10) Violated in 0 structures by 0.00 A. Peak 11408 from cnoeabs.peaks (4.16, 0.71, 22.21 ppm; 5.35 A increased from 5.03 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 76 + QD2 LEU 87 OK 100 100 100 100 4.8-5.3 8652/2.1=99, 2.9/8897=75...(29) HA TRP 88 + QD2 LEU 87 OK 69 92 75 100 2.5-6.1 10067/10771=66...(21) HG1 THR 74 - QD2 LEU 87 far 0 92 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 11413 from cnoeabs.peaks (0.34, 1.61, 42.32 ppm; 6.18 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 91 + HB2 LEU 87 OK 97 97 100 100 2.8-5.5 10066/3.2=90...(18) QD2 LEU 42 - HB3 LEU 64 far 0 67 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 11414 from cnoeabs.peaks (2.42, 4.27, 54.31 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.98: HG2 MET 68 + HA LEU 95 OK 97 97 100 100 3.4-4.0 3.3/8420=97...(16) HG3 GLN 133 + HA ALA 135 OK 21 86 25 100 7.2-8.6 10433/3.6=85...(8) HG3 GLU 131 - HA ALA 135 poor 13 63 20 - 6.9-7.8 HG3 GLN 25 - HA LEU 95 lone 1 85 55 2 6.9-8.0 HG2 GLN 133 - HA ALA 135 far 0 86 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 11415 from cnoeabs.peaks (3.65, 1.70, 42.25 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 95 OK 100 100 100 100 3.6-3.9 9067/3.1=100...(20) HA2 GLY 94 + HB3 LEU 95 OK 94 95 100 100 6.3-6.3 9061/3.0=96...(12) Violated in 0 structures by 0.00 A. Peak 11416 from cnoeabs.peaks (7.15, 0.78, 22.56 ppm; 5.53 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.99: QD TYR 117 + QD1 LEU 79 OK 99 99 100 100 4.7-5.4 8716/2.1=99, ~9981=74...(15) QD TYR 117 - QG2 THR 74 far 0 85 0 - 7.2-7.9 QD PHE 106 - QD1 LEU 79 far 0 90 0 - 7.6-8.6 QE TYR 115 - QD1 LEU 79 far 0 100 0 - 8.7-9.3 QD TYR 117 - QD2 LEU 126 far 0 53 0 - 9.0-10.0 QE TYR 115 - QD2 LEU 95 far 0 96 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 11417 from cnoeabs.peaks (9.20, 0.82, 26.88 ppm; 6.39 A): 2 out of 2 assignments used, quality = 0.98: H ASP 65 + QD1 LEU 95 OK 97 97 100 100 2.7-3.0 9931/2.1=96, 8389/2.1=56...(15) H TYR 112 + QD1 LEU 95 OK 34 96 60 59 6.6-7.4 9297/10116=45...(3) Violated in 0 structures by 0.00 A. Peak 11424 from cnoeabs.peaks (6.89, 1.60, 41.43 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 25 - HB2 LEU 97 far 0 100 0 - 9.2-12.2 Violated in 20 structures by 3.85 A. Peak 11426 from cnoeabs.peaks (3.63, 1.26, 41.43 ppm; 5.55 A): 1 out of 2 assignments used, quality = 0.83: HA THR 92 + HB3 LEU 97 OK 83 83 100 100 3.0-3.4 3.2/10105=93...(38) HA2 GLY 94 - HB3 LEU 97 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 11427 from cnoeabs.peaks (4.37, 0.85, 22.50 ppm; 3.79 A): 2 out of 6 assignments used, quality = 0.88: HA ASP 65 + QD1 LEU 64 OK 68 73 100 94 3.6-3.9 8386/2.1=50, 3.0/6627=41...(11) HA ASN 96 + QD2 LEU 97 OK 63 98 65 99 4.1-4.5 7150/7159=59...(18) HA ASP 65 - QD2 LEU 97 far 0 95 0 - 5.3-5.8 HA ASN 96 - QD1 LEU 64 far 0 78 0 - 7.8-8.2 HA ASP 30 - QD2 LEU 97 far 0 81 0 - 8.9-10.2 HA ASP 30 - QD1 LEU 64 far 0 59 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 11430 from cnoeabs.peaks (3.13, -0.23, 40.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HA LEU 39 + HB2 LEU 42 OK 97 97 100 100 3.2-3.7 825=95, 6304/3.8=87...(9) HB2 TYR 70 + HB2 LEU 42 OK 52 89 100 58 6.7-7.1 8152/3.1=41, ~10920=18 Violated in 0 structures by 0.00 A. Peak 11431 from cnoeabs.peaks (-0.23, 0.81, 26.98 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 42 + HG LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11433 from cnoeabs.peaks (-0.01, 0.52, 22.80 ppm; 6.80 A increased from 6.40 A): 1 out of 1 assignment used, quality = 0.57: QD1 LEU 39 + QD1 LEU 42 OK 57 57 100 100 6.4-6.7 ~8122=96, 11434/2.1=85...(11) Violated in 0 structures by 0.00 A. Peak 11434 from cnoeabs.peaks (0.00, 0.31, 25.30 ppm; 6.02 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 39 + QD2 LEU 42 OK 87 87 100 100 4.3-4.8 2.1/8122=95, ~11439=79...(14) Violated in 0 structures by 0.00 A. Peak 11436 from cnoeabs.peaks (0.30, 3.14, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 42 + HA LEU 39 OK 97 97 100 100 2.3-2.9 11062=100, 8122/862=99...(13) Violated in 0 structures by 0.00 A. Peak 11437 from cnoeabs.peaks (0.27, 0.02, 26.33 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11438 from cnoeabs.peaks (0.54, 0.02, 26.33 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 42 + QD1 LEU 39 OK 73 73 100 100 6.4-6.7 11439/2.1=100, ~8122=96...(11) QD1 ILE 58 - QD1 LEU 39 far 0 90 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 11439 from cnoeabs.peaks (0.54, 0.67, 22.21 ppm; 4.68 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 42 + QD2 LEU 39 OK 80 81 100 100 4.3-4.6 2.1/8122=90...(15) QD1 ILE 58 - QD2 LEU 39 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 11440 from cnoeabs.peaks (0.29, 1.45, 43.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 42 + HB3 LEU 66 OK 81 81 100 100 2.5-3.2 8405/3.1=86, 2.1/8145=79...(15) Violated in 0 structures by 0.00 A. Peak 11444 from cnoeabs.peaks (1.81, 2.47, 38.94 ppm; 6.03 A): 1 out of 4 assignments used, quality = 0.96: HB3 MET 68 + HB2 ASP 65 OK 96 96 100 100 1.9-3.8 1.8/11529=97...(15) HB3 LEU 72 - HB2 ASP 65 far 0 100 0 - 7.2-9.1 HG LEU 72 - HB2 ASP 65 far 0 65 0 - 7.9-9.9 HG2 PRO 57 - HB2 ASP 65 far 0 63 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 11445 from cnoeabs.peaks (1.67, 3.04, 38.94 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.6-3.5 3.1/8384=98, ~8382=87...(15) HB2 MET 68 + HB3 ASP 65 OK 98 98 100 100 3.5-4.8 1.8/11480=100...(13) HG LEU 26 + HB3 ASP 65 OK 74 87 85 100 6.5-8.0 ~10901=88, ~10553=86...(18) HG LEU 26 + HB2 TYR 27 OK 40 50 95 84 6.6-7.7 ~8044=37, 10139/3.9=25...(9) HB VAL 71 - HB3 ASP 65 far 15 100 15 - 7.0-7.8 HG LEU 97 - HB3 ASP 65 lone 3 95 40 7 5.3-7.7 10952/1.8=3, 9893/10564=3 HB2 PRO 57 - HB3 ASP 65 far 0 81 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 11446 from cnoeabs.peaks (1.18, 2.47, 38.94 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 26 + HB2 ASP 65 OK 100 100 100 100 5.5-6.6 10562/3.0=100...(16) QD1 LEU 69 + HB2 ASP 65 OK 82 96 100 86 4.1-5.6 9875/4.0=49...(6) QG2 THR 92 - HB2 ASP 65 lone 2 73 90 3 6.9-8.6 HB2 LEU 72 - HB2 ASP 65 far 0 96 0 - 8.8-10.7 HG12 ILE 56 - HB2 ASP 65 far 0 76 0 - 8.9-11.5 HB3 LEU 108 - HB2 ASP 65 far 0 99 0 - 9.3-12.0 HG13 ILE 56 - HB2 ASP 65 far 0 78 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 11447 from cnoeabs.peaks (4.03, 4.43, 58.05 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 63 + HA ILE 58 OK 100 100 100 100 1.8-2.0 8364=100, 8284/1586=60...(18) HB THR 107 - HA ILE 58 far 0 97 0 - 8.6-9.7 HA GLN 25 - HA ILE 58 far 0 92 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 11448 from cnoeabs.peaks (8.29, 4.43, 58.05 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 64 + HA ILE 58 OK 99 100 100 100 2.9-3.2 3.6/10955=66...(10) H GLN 25 - HA ILE 58 far 0 83 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 11450 from cnoeabs.peaks (8.97, 4.03, 62.73 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: H MET 59 + HA VAL 63 OK 100 100 100 100 2.9-3.3 8298=98, 1552/8364=90...(14) Violated in 0 structures by 0.00 A. Peak 11451 from cnoeabs.peaks (8.99, 0.91, 21.64 ppm; 5.62 A increased from 5.29 A): 1 out of 2 assignments used, quality = 0.85: H MET 59 + QG1 VAL 63 OK 85 85 100 100 5.1-5.4 3.6/9877=82...(15) H MET 59 - QG1 VAL 53 far 0 49 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 11452 from cnoeabs.peaks (9.00, 0.93, 20.65 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.65: H MET 59 + QG2 VAL 63 OK 65 65 100 99 4.5-5.0 3.6/8362=79...(10) Violated in 0 structures by 0.00 A. Peak 11453 from cnoeabs.peaks (9.20, 0.93, 20.65 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.98: H ASP 65 + QG2 VAL 63 OK 98 100 100 98 4.0-4.3 4.6/1807=55...(7) H TYR 112 - QG2 VAL 63 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 11454 from cnoeabs.peaks (9.19, 0.91, 21.64 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: H ASP 65 + QG1 VAL 63 OK 100 100 100 100 5.5-5.9 11453/2.1=100...(8) H TYR 112 - QG1 VAL 53 far 0 65 0 - 8.5-9.5 H ASP 65 - QG1 VAL 53 far 0 65 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 11455 from cnoeabs.peaks (1.68, 0.91, 21.64 ppm; 4.58 A increased from 3.67 A): 1 out of 8 assignments used, quality = 0.99: HG LEU 26 + QG1 VAL 63 OK 99 100 100 100 4.1-4.5 8352/2.1=56...(20) HG LEU 26 - QG1 VAL 53 far 3 64 5 - 5.0-6.1 HB ILE 58 - QG1 VAL 63 far 0 89 0 - 5.8-6.1 HB2 LEU 95 - QG1 VAL 63 far 0 87 0 - 6.8-7.7 HB3 LEU 95 - QG1 VAL 63 far 0 85 0 - 7.0-7.9 HG LEU 97 - QG1 VAL 63 far 0 100 0 - 8.2-9.2 HB ILE 58 - QG1 VAL 53 far 0 52 0 - 9.5-10.4 HB2 MET 68 - QG1 VAL 63 far 0 78 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 11457 from cnoeabs.peaks (8.34, 3.58, 50.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H ASP 13 + HD2 PRO 12 OK 100 100 100 100 2.8-5.3 6008=100, 6003/3.6=100...(6) Violated in 0 structures by 0.00 A. Peak 11458 from cnoeabs.peaks (8.14, 2.93, 30.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.3-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 11459 from cnoeabs.peaks (7.23, 3.29, 30.04 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HE3 TRP 17 + HB3 TRP 17 OK 97 97 100 100 2.4-4.0 4.2=100 QD TYR 27 - HB3 TRP 17 far 0 65 0 - 8.9-18.8 Violated in 0 structures by 0.00 A. Peak 11460 from cnoeabs.peaks (7.70, 4.04, 58.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.97: H GLU 28 + HA GLN 25 OK 97 100 100 97 3.2-3.5 6110/10860=41...(16) H GLN 62 - HA GLN 25 far 0 57 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 11461 from cnoeabs.peaks (7.50, 2.17, 28.45 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HE22 GLN 25 + HB2 GLN 25 OK 100 100 100 100 3.1-5.2 4.4=100 HD1 TRP 88 + HB3 LYS 86 OK 44 63 100 70 4.1-6.2 4747/3.0=32, ~8915=31...(5) HE22 GLN 62 + HB2 GLN 25 OK 29 68 100 42 5.5-6.8 8340/9873=39, 6416/2.9=3 Violated in 0 structures by 0.00 A. Peak 11462 from cnoeabs.peaks (7.18, 2.17, 28.45 ppm; 5.95 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 27 - HB2 GLN 25 far 4 89 5 - 6.5-7.9 HE3 TRP 88 - HB3 LYS 86 far 0 65 0 - 8.2-10.0 Violated in 20 structures by 1.09 A. Peak 11463 from cnoeabs.peaks (6.89, 2.10, 28.45 ppm; 6.63 A): 3 out of 5 assignments used, quality = 1.00: HE21 GLN 25 + HB3 GLN 25 OK 100 100 100 100 3.1-5.3 4.4=100 H LEU 29 + HB3 GLN 25 OK 77 89 100 87 6.3-7.2 200/2.9=45, 6078/4.6=30...(8) HZ PHE 23 + HB3 GLN 25 OK 52 95 70 78 5.1-7.6 9813/8290=51...(3) HE21 GLN 22 - HB3 GLN 25 far 10 99 10 - 6.1-10.4 HD2 HIS 14 - HB3 GLN 25 far 0 100 0 - 7.5-17.5 Violated in 0 structures by 0.00 A. Peak 11464 from cnoeabs.peaks (0.58, 1.69, 26.81 ppm; 4.23 A): 1 out of 8 assignments used, quality = 0.95: QD1 ILE 56 + HG LEU 26 OK 95 95 100 100 1.8-3.0 10911/2.1=94, 10597=71...(30) QD1 ILE 58 - HG LEU 26 far 0 68 0 - 5.6-6.3 QD1 LEU 66 - HG LEU 26 far 0 99 0 - 5.8-6.5 QD1 LEU 66 - HG LEU 97 far 0 87 0 - 7.9-8.8 QG2 ILE 58 - HG LEU 26 far 0 99 0 - 8.1-8.7 QG2 ILE 58 - HG LEU 97 far 0 88 0 - 8.5-9.2 QD1 ILE 58 - HG LEU 97 far 0 55 0 - 8.9-9.9 QD1 ILE 56 - HG LEU 97 far 0 81 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 11465 from cnoeabs.peaks (1.57, 1.08, 26.57 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 66 + QD2 LEU 26 OK 100 100 100 100 3.1-3.6 2.9/11466=58...(20) HG3 LYS 36 - HG2 ARG 35 far 0 73 0 - 4.8-9.0 HB2 LEU 66 - HG2 ARG 35 far 0 99 0 - 6.8-10.2 HG2 ARG 55 - QD2 LEU 26 far 0 65 0 - 9.2-10.9 HG3 LYS 36 - QD2 LEU 26 far 0 76 0 - 9.3-10.7 HG3 ARG 55 - QD2 LEU 26 far 0 71 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 11466 from cnoeabs.peaks (1.07, 1.72, 26.41 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + HG LEU 66 OK 100 100 100 100 2.9-4.4 2.1/11467=63...(20) QG2 VAL 53 - HG LEU 66 far 13 89 15 - 3.8-6.0 HG2 ARG 35 - HG LEU 66 far 0 100 0 - 8.8-12.2 Violated in 3 structures by 0.07 A. Peak 11467 from cnoeabs.peaks (1.18, 1.72, 26.41 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 26 + HG LEU 66 OK 100 100 100 100 2.6-3.3 2.1/11466=78...(19) HG13 ILE 56 - HG LEU 66 far 12 78 15 - 3.7-5.8 HG12 ILE 56 - HG LEU 66 far 8 76 10 - 3.6-6.6 QD1 LEU 69 - HG LEU 66 far 0 96 0 - 6.0-7.2 QG2 THR 92 - HG LEU 66 far 0 73 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 11468 from cnoeabs.peaks (8.10, 1.68, 26.52 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: H ASN 96 + HG LEU 97 OK 83 83 100 100 3.1-3.5 4.6/3209=94...(22) H ASP 16 - HG LEU 26 far 0 89 0 - 7.5-14.3 Violated in 0 structures by 0.00 A. Peak 11469 from cnoeabs.peaks (1.83, 2.23, 36.00 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.98: HD3 LYS 36 + HG2 GLU 37 OK 95 96 100 99 1.9-4.0 10800=72, 1.8/11470=60...(14) HB3 GLU 28 + HG2 GLU 28 OK 57 57 100 100 2.7-3.0 3.0=100 HD3 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.2-11.0 Violated in 0 structures by 0.00 A. Peak 11470 from cnoeabs.peaks (1.74, 2.23, 36.00 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.95: HD2 LYS 36 + HG2 GLU 37 OK 95 96 100 99 2.0-4.9 1.8/11486=76...(13) HB3 ARG 35 - HG2 GLU 28 far 0 55 0 - 6.0-9.0 HB3 ARG 35 - HG2 GLU 37 far 0 73 0 - 6.1-9.0 HG LEU 39 - HG2 GLU 37 far 0 60 0 - 6.4-9.0 HD2 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.5-10.7 HG LEU 39 - HG2 GLU 28 far 0 44 0 - 9.8-10.7 Violated in 1 structures by 0.01 A. Peak 11472 from cnoeabs.peaks (0.01, 0.96, 25.10 ppm; 6.40 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + QD1 LEU 29 OK 96 96 100 100 1.7-1.9 11064/2.1=93...(29) Violated in 0 structures by 0.00 A. Peak 11473 from cnoeabs.peaks (8.40, 2.98, 42.06 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: H GLY 31 + HB2 ASP 30 OK 100 100 100 100 2.7-3.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 11474 from cnoeabs.peaks (8.41, 3.07, 42.06 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.92: H GLY 31 + HB3 ASP 30 OK 92 92 100 100 3.6-4.0 4.4=100 H GLY 31 - HE2 LYS 34 far 0 63 0 - 8.7-10.9 H GLY 31 - HE3 LYS 34 far 0 74 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 11475 from cnoeabs.peaks (7.29, 3.07, 42.06 ppm; 4.56 A): 1 out of 9 assignments used, quality = 0.92: H ASP 30 + HB3 ASP 30 OK 92 92 100 100 2.7-3.2 3.8=100 H ARG 35 - HB3 ASP 30 far 0 87 0 - 5.8-7.5 H ARG 35 - HE3 LYS 34 far 0 68 0 - 5.9-7.5 H ARG 35 - HE2 LYS 34 far 0 59 0 - 6.1-7.1 H PHE 67 - HB3 ASP 30 far 0 100 0 - 7.1-8.1 QE PHE 106 - HE3 LYS 86 far 0 90 0 - 8.8-12.8 QE PHE 106 - HE2 LYS 86 far 0 91 0 - 9.3-12.5 H ASP 30 - HE2 LYS 34 far 0 63 0 - 9.7-11.5 H ASP 30 - HE3 LYS 34 far 0 74 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 11476 from cnoeabs.peaks (3.79, 2.09, 32.16 ppm; 5.60 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 27 + HB3 LYS 36 OK 100 100 100 100 3.4-5.0 10970/1.8=90...(23) HA2 GLY 125 - HB2 PRO 129 far 0 58 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 11478 from cnoeabs.peaks (0.94, 2.43, 31.81 ppm; 5.88 A): 2 out of 11 assignments used, quality = 0.94: QD2 LEU 29 + HG2 MET 68 OK 81 81 100 100 3.9-4.7 ~10992=73, 4.0/10847=72...(12) QD1 LEU 29 + HG2 MET 68 OK 68 68 100 100 2.6-3.8 10992/1.8=92...(15) HG3 ARG 35 - HB3 PRO 33 far 10 64 15 - 6.4-9.9 HG3 ARG 35 - HG2 MET 68 poor 4 71 30 21 4.7-8.7 11527/8447=9...(5) QG1 VAL 63 - HG2 MET 11 far 2 49 5 - 5.9-14.7 QG2 ILE 91 - HG2 MET 68 far 0 98 0 - 6.6-6.7 QG2 VAL 63 - HG2 MET 68 far 0 98 0 - 7.4-8.0 QG2 VAL 63 - HG2 MET 11 far 0 87 0 - 8.4-16.5 QG1 VAL 63 - HG2 MET 68 far 0 60 0 - 8.7-9.4 HB2 LEU 64 - HG2 MET 68 far 0 89 0 - 8.9-10.3 QD2 LEU 29 - HG2 MET 11 far 0 68 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 11479 from cnoeabs.peaks (2.09, 1.50, 25.32 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 33 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 6159/6166=70...(20) HG3 PRO 33 + HG2 LYS 34 OK 99 99 100 100 4.0-4.6 ~10968=53, ~10995=47...(20) HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 11480 from cnoeabs.peaks (3.04, 1.82, 30.27 ppm; 4.70 A): 1 out of 7 assignments used, quality = 1.00: HB3 ASP 65 + HB3 MET 68 OK 100 100 100 100 1.9-3.1 1.8/11481=78, ~11529=53...(15) HB3 ASP 30 - HB3 MET 68 far 0 65 0 - 5.7-6.6 HB2 PHE 67 - HB3 MET 68 far 0 100 0 - 6.1-6.3 HD3 ARG 35 - HB3 MET 68 far 0 71 0 - 6.9-11.3 HE3 LYS 86 - HB2 ARG 141 far 0 74 0 - 8.5-10.9 HE2 LYS 86 - HB2 ARG 141 far 0 71 0 - 9.3-10.5 HE2 LYS 86 - HB VAL 80 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 11481 from cnoeabs.peaks (2.48, 1.82, 30.27 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + HB3 MET 68 OK 99 99 100 100 1.9-3.8 1.8/11480=80...(15) HB3 GLU 131 - HB VAL 80 far 3 56 5 - 5.2-6.5 Violated in 0 structures by 0.00 A. Peak 11482 from cnoeabs.peaks (3.79, 1.87, 32.16 ppm; 5.55 A): 2 out of 5 assignments used, quality = 1.00: HA TYR 27 + HB2 LYS 36 OK 100 100 100 100 3.0-4.8 10971/1.8=92...(11) HA GLN 47 + HB3 LYS 48 OK 89 92 100 97 5.6-5.8 2.9/11664=72...(8) HA GLN 47 - HB2 LYS 48 far 0 91 0 - 6.5-6.6 HA3 GLY 50 - HB2 LYS 48 far 0 50 0 - 6.6-7.2 HA3 GLY 50 - HB3 LYS 48 far 0 51 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 11483 from cnoeabs.peaks (0.63, 2.13, 32.11 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 64 + HG2 GLN 111 OK 100 100 100 100 2.3-3.8 8372/1.8=99...(18) QD2 LEU 79 - HG2 GLN 111 far 0 93 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 11484 from cnoeabs.peaks (1.21, 2.13, 32.11 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: QG2 THR 107 + HG2 GLN 111 OK 98 98 100 100 1.9-2.8 9254/1.8=97, 10165=96...(17) HB3 LEU 108 + HG2 GLN 111 OK 57 71 80 100 6.3-7.6 3.0/10220=80, ~3474=73...(12) HG12 ILE 56 - HG2 GLN 111 far 0 97 0 - 7.7-11.1 HG13 ILE 56 - HG2 GLN 111 far 0 97 0 - 8.2-10.4 HG12 ILE 101 - HG2 GLN 111 far 0 83 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 11485 from cnoeabs.peaks (1.66, 2.13, 32.11 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.80: HB2 PRO 57 + HG2 GLN 111 OK 80 98 100 82 2.0-3.8 11514=66, 10593/8373=42 HB2 LYS 114 - HG2 GLN 111 far 0 99 0 - 5.8-6.7 HG LEU 97 - HG2 GLN 111 far 0 71 0 - 8.9-10.4 HB2 LEU 95 - HG2 GLN 111 far 0 99 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 11486 from cnoeabs.peaks (2.24, 1.82, 28.90 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 37 + HD3 LYS 36 OK 100 100 100 100 1.9-4.0 11470/1.8=82...(14) HG2 GLU 28 - HD3 LYS 36 far 0 89 0 - 7.2-11.0 HB2 GLU 28 - HD3 LYS 36 far 0 83 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 11487 from cnoeabs.peaks (2.23, 1.73, 28.90 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 37 + HD2 LYS 36 OK 100 100 100 100 2.0-4.9 11486/1.8=100...(13) HG2 GLU 28 - HD2 LYS 36 far 0 95 0 - 7.5-10.7 HG3 GLU 90 - HB3 GLU 81 far 0 62 0 - 8.0-8.8 HB2 GLU 28 - HD2 LYS 36 far 0 90 0 - 9.6-12.4 HG3 GLU 90 - HB2 GLU 81 far 0 60 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 11488 from cnoeabs.peaks (6.96, 3.06, 42.25 ppm; 5.44 A): 2 out of 5 assignments used, quality = 0.99: HD21 ASN 139 + HE2 LYS 86 OK 92 93 100 98 2.0-3.5 9731/3.0=54...(10) HD21 ASN 139 + HE3 LYS 86 OK 90 93 100 96 2.2-4.9 9731/3.0=54, 9743/1.8=43...(8) QD PHE 38 - HE3 LYS 34 far 4 72 5 - 6.0-8.9 QD PHE 38 - HE2 LYS 34 far 3 65 5 - 5.6-9.5 QD PHE 38 - HB3 ASP 30 far 0 97 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 11489 from cnoeabs.peaks (7.90, 3.06, 42.25 ppm; 5.92 A): 4 out of 6 assignments used, quality = 1.00: HD22 ASN 139 + HE2 LYS 86 OK 98 98 100 99 1.9-4.1 9735/10325=53, ~9731=52...(12) HD22 ASN 139 + HE3 LYS 86 OK 97 98 100 99 2.3-5.5 ~9731=52, ~11565=48...(8) H ASN 139 + HE2 LYS 86 OK 49 78 100 63 4.8-5.5 5.8/9743=28...(5) H ASN 139 + HE3 LYS 86 OK 28 78 80 45 4.2-6.6 5.8/9743=26, ~10362=21, ~4197=5 H ILE 83 - HE2 LYS 86 far 10 100 10 - 6.3-7.1 H ILE 83 - HE3 LYS 86 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 11490 from cnoeabs.peaks (6.69, 1.82, 28.90 ppm; 6.16 A increased from 5.48 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 27 + HD3 LYS 36 OK 100 100 100 100 5.0-5.8 9779/2.9=82...(22) Violated in 0 structures by 0.00 A. Peak 11491 from cnoeabs.peaks (7.12, 4.00, 58.65 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.66: QD TYR 117 + HA LYS 114 OK 66 81 100 82 3.8-5.5 2.7/9413=36, 2.7/9412=36...(7) QE PHE 45 - HA GLU 122 poor 18 89 20 - 5.6-6.5 QE PHE 45 - HA LYS 114 far 0 100 0 - 7.4-9.9 QD TYR 117 - HA GLU 122 far 0 66 0 - 8.6-9.7 Violated in 1 structures by 0.01 A. Peak 11492 from cnoeabs.peaks (1.62, 2.26, 36.00 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.99: HB2 LEU 87 + HG3 GLU 90 OK 97 99 100 99 3.6-4.0 3.1/9807=35, 3.2/9807=33...(29) HB2 LEU 87 + HG2 GLU 90 OK 54 70 80 97 3.9-5.5 ~8898=27, ~8898=27...(26) HG3 ARG 144 - HG3 GLU 142 far 4 44 10 - 4.7-11.4 HG2 ARG 141 - HG3 GLU 142 far 2 35 5 - 4.1-7.7 HG2 ARG 144 - HG3 GLU 142 far 0 31 0 - 6.1-10.1 HD3 LYS 93 - HG2 GLU 90 far 0 41 0 - 7.2-9.2 HD3 LYS 93 - HG3 GLU 90 far 0 65 0 - 8.8-10.5 HG LEU 108 - HG2 GLU 90 far 0 60 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 11493 from cnoeabs.peaks (1.76, 2.38, 36.00 ppm; 5.23 A): 3 out of 6 assignments used, quality = 0.99: HG LEU 95 + HB ILE 91 OK 92 97 100 95 4.8-5.1 10082/8968=39, ~9075=32...(12) HG LEU 72 + HB ILE 91 OK 65 65 100 100 4.9-5.1 ~8541=60, ~8541=60...(44) HD2 LYS 36 + HG3 GLU 37 OK 63 63 100 100 2.2-4.8 ~10800=82, 2.9/9800=77...(16) HG LEU 39 - HG3 GLU 37 far 0 95 0 - 6.5-8.9 HB3 ARG 35 - HG3 GLU 37 far 0 99 0 - 6.9-9.3 HB3 MET 59 - HB ILE 91 far 0 81 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 11494 from cnoeabs.peaks (1.80, 2.38, 36.00 ppm; 5.21 A): 3 out of 7 assignments used, quality = 1.00: HB3 LEU 72 + HB ILE 91 OK 97 97 100 100 4.4-4.6 8535/2.1=80, 8534/3.2=79...(50) HD3 LYS 36 + HG3 GLU 37 OK 90 90 100 100 2.3-5.4 10800/1.8=85...(16) HG LEU 72 + HB ILE 91 OK 75 75 100 100 4.9-5.1 ~8541=60, ~8541=60...(43) HD2 LYS 34 - HG3 GLU 37 far 14 95 15 - 4.5-9.1 HD3 LYS 34 - HG3 GLU 37 far 5 95 5 - 5.1-9.5 HB3 MET 68 - HB ILE 91 far 0 81 0 - 7.1-7.5 HB3 MET 59 - HB ILE 91 far 0 58 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 11495 from cnoeabs.peaks (3.86, 1.38, 40.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 36 + HB3 LEU 39 OK 98 98 100 100 3.2-5.1 8104/3.2=96, 6253/3.3=95...(20) HA MET 68 - HB3 LEU 39 far 0 87 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 11496 from cnoeabs.peaks (1.58, 0.67, 22.21 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 66 + QD2 LEU 39 OK 98 98 100 100 1.8-2.0 1.8/11497=62...(33) HG3 LYS 36 - QD2 LEU 39 far 0 93 0 - 7.8-9.0 HG3 ARG 124 - QD2 LEU 39 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 11497 from cnoeabs.peaks (1.43, 0.67, 22.21 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 66 + QD2 LEU 39 OK 90 90 100 100 2.5-2.9 1.8/11496=89...(38) HG2 LYS 36 - QD2 LEU 39 far 0 73 0 - 7.8-9.0 HB3 LYS 123 - QD2 LEU 39 far 0 90 0 - 9.6-11.8 HG2 LYS 24 - QD2 LEU 39 far 0 73 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 11498 from cnoeabs.peaks (8.75, 2.74, 36.36 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: H PHE 43 + HB3 PHE 43 OK 90 90 100 100 3.6-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 11499 from cnoeabs.peaks (2.96, 4.16, 62.87 ppm; 5.02 A increased from 4.72 A): 2 out of 4 assignments used, quality = 0.89: HE2 LYS 48 + HB3 SER 44 OK 86 97 100 89 3.5-5.1 10982=62, ~10461=27...(9) HE2 LYS 48 + HB2 SER 44 OK 20 97 25 84 4.5-6.3 10982/1.8=50, ~10461=27...(8) HE3 LYS 48 - HB3 SER 44 poor 19 93 20 - 4.4-6.6 HE3 LYS 48 - HB2 SER 44 far 0 93 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 11500 from cnoeabs.peaks (2.73, 4.16, 62.87 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.94: HB3 PHE 43 + HB2 SER 44 OK 68 90 100 75 5.9-6.2 4.5/6353=50...(4) HB3 PHE 43 + HB3 SER 44 OK 68 90 100 75 5.6-6.9 4.5/6353=49, ~10730=22...(5) HB3 ASP 40 + HB2 SER 44 OK 46 73 100 63 5.9-6.5 4.4/10730=59...(3) HB3 MET 46 - HB2 SER 44 lone 1 98 25 5 7.2-8.5 4570/10730=3 HB3 ASP 40 - HB3 SER 44 lone 1 73 35 4 6.5-7.9 4570/4814=2 HB3 MET 46 - HB3 SER 44 far 0 98 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 11501 from cnoeabs.peaks (6.21, 3.51, 38.81 ppm; 6.27 A): 1 out of 2 assignments used, quality = 0.57: QE TYR 119 + HB2 PHE 45 OK 57 57 100 99 2.4-3.3 2.2/11226=72, ~11227=68...(7) HZ PHE 38 - HB2 PHE 45 far 0 96 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 11502 from cnoeabs.peaks (6.25, 3.46, 38.81 ppm; 6.33 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 119 + HB3 PHE 45 OK 98 98 100 100 2.4-3.0 2.2/11227=86...(6) QE PHE 38 - HB3 PHE 45 far 0 87 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 11503 from cnoeabs.peaks (3.08, 3.90, 57.09 ppm; 5.88 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 49 + HA MET 46 OK 100 100 100 100 1.9-2.7 8194=100, 1.8/8193=99...(13) HA TYR 119 - HA MET 46 far 0 99 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 11504 from cnoeabs.peaks (2.08, 3.90, 57.09 ppm; 5.12 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 49 + HA MET 46 OK 99 99 100 100 2.7-3.7 8193=99, 1.8/8194=97...(11) HG2 PRO 118 + HA MET 46 OK 72 97 100 74 3.9-4.8 1298/8194=31...(10) HB2 PRO 52 - HA MET 46 far 0 78 0 - 6.8-7.5 HG2 GLU 122 - HA MET 46 far 0 100 0 - 6.9-10.0 HB VAL 53 - HA MET 46 far 0 81 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 11505 from cnoeabs.peaks (1.61, 3.90, 57.09 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 49 + HA MET 46 OK 100 100 100 100 2.3-4.1 9802=91, 1.8/11506=86...(16) HG3 LYS 48 - HA MET 46 poor 19 93 20 - 4.4-7.4 Violated in 0 structures by 0.00 A. Peak 11506 from cnoeabs.peaks (1.37, 3.90, 57.09 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.96: HG2 ARG 49 + HA MET 46 OK 96 97 100 100 1.5-2.8 1.8/11505=67...(16) HG LEU 116 - HA MET 46 far 0 65 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 11507 from cnoeabs.peaks (4.20, 2.39, 34.70 ppm; 6.12 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 43 + HG2 MET 46 OK 100 100 100 100 2.5-3.4 9187=94, 971/3.0=90...(19) HA PHE 45 + HG2 MET 46 OK 89 90 100 99 6.1-6.5 ~8172=69, 3.6/6388=64...(10) Violated in 0 structures by 0.00 A. Peak 11508 from cnoeabs.peaks (4.19, 3.22, 34.70 ppm; 6.63 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 43 + HG3 MET 46 OK 100 100 100 100 1.9-2.3 971/3.0=95, 10486/3.3=95...(16) HA PHE 45 + HG3 MET 46 OK 71 71 100 100 5.1-5.7 3.1/8172=95, 3.6/9795=90...(11) HA PHE 38 - HG3 MET 46 far 0 73 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 11509 from cnoeabs.peaks (4.16, 2.95, 41.80 ppm; 5.17 A increased from 4.86 A): 3 out of 9 assignments used, quality = 0.97: HB3 SER 44 + HE2 LYS 48 OK 94 100 100 94 3.5-5.1 11499=78, ~10461=28...(9) HB2 SER 44 + HE2 LYS 48 OK 32 100 35 90 4.5-6.3 1.8/11499=65, ~10461=28...(8) HA LYS 76 + HE3 LYS 85 OK 29 94 40 76 3.9-8.4 8652/10052=29, ~2600=11...(17) HB3 SER 44 - HE3 LYS 48 poor 20 99 20 - 4.4-6.6 HA LYS 76 - HE2 LYS 85 far 15 98 15 - 5.2-7.5 HB2 SER 44 - HE3 LYS 48 far 0 99 0 - 5.8-7.9 HA TRP 88 - HE3 LYS 85 far 0 93 0 - 8.0-11.6 HA TRP 88 - HE2 LYS 85 far 0 97 0 - 8.4-11.9 HA LEU 126 - HE3 LYS 85 far 0 92 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 11510 from cnoeabs.peaks (4.27, 2.95, 41.80 ppm; 6.80 A): 4 out of 15 assignments used, quality = 1.00: HB THR 99 + HE2 LYS 93 OK 99 100 100 100 5.7-7.3 ~10116=97, ~9154=84...(6) HB THR 99 + HE3 LYS 93 OK 92 93 100 100 4.9-7.0 2.1/10116=91, ~9154=84...(5) HA ARG 49 + HE3 LYS 48 OK 45 100 55 82 6.1-8.7 4.8/1145=43, ~1215=37...(4) HA ARG 49 + HE2 LYS 48 OK 28 100 35 79 7.0-9.2 ~1215=37, 4.8/1217=34...(4) HB THR 92 - HE3 LYS 93 far 0 57 0 - 7.9-8.9 HA ARG 89 - HE3 LYS 93 far 0 66 0 - 7.9-10.2 HA ARG 89 - HE2 LYS 93 far 0 76 0 - 7.9-9.5 HA3 GLY 78 - HE3 LYS 85 far 0 96 0 - 8.2-11.4 HA LEU 95 - HE3 LYS 93 far 0 94 0 - 8.5-11.6 HB THR 92 - HE2 LYS 93 far 0 65 0 - 8.6-9.0 HA ALA 135 - HE2 LYS 85 far 0 98 0 - 8.7-11.9 HA3 GLY 78 - HE2 LYS 85 far 0 98 0 - 8.9-11.2 HA ALA 135 - HE3 LYS 85 far 0 96 0 - 8.9-11.6 HA LEU 95 - HE2 LYS 93 far 0 100 0 - 9.3-11.7 HA2 GLY 50 - HE3 LYS 48 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 11511 from cnoeabs.peaks (1.93, 3.08, 44.17 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.99: HB2 PRO 118 + HD3 ARG 49 OK 99 99 100 100 3.2-4.7 2.3/10983=76...(26) HB3 GLU 122 - HD3 ARG 49 far 0 95 0 - 6.4-8.0 HG2 PRO 52 - HD3 ARG 49 far 0 97 0 - 9.2-11.1 HB3 PRO 52 - HD3 ARG 49 far 0 98 0 - 9.3-10.9 Violated in 1 structures by 0.00 A. Peak 11512 from cnoeabs.peaks (2.16, 3.08, 44.17 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.65: HG3 PRO 118 + HD3 ARG 49 OK 65 65 100 100 2.1-4.6 2.3/11511=100, ~3959=41...(21) Violated in 0 structures by 0.00 A. Peak 11513 from cnoeabs.peaks (2.72, 0.96, 19.03 ppm; 6.50 A): 2 out of 6 assignments used, quality = 1.00: HB3 MET 46 + QG2 THR 51 OK 100 100 100 100 1.8-3.3 3.0/10462=94...(7) HB3 PHE 43 + QG2 THR 51 OK 24 68 95 36 6.6-7.2 1077/10462=22, 1069/8229=17 HB3 TYR 115 - QG2 THR 51 poor 16 60 100 27 5.7-7.1 1085/10700=20, 10688/10462=7 HG3 MET 113 - QG2 THR 51 far 0 60 0 - 8.6-10.2 HB3 CYS 121 - QG2 THR 51 far 0 97 0 - 8.7-11.1 HB3 GLU 120 - QG2 THR 51 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 11514 from cnoeabs.peaks (2.11, 1.65, 31.87 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.83: HG2 GLN 111 + HB2 PRO 57 OK 83 92 100 91 2.0-3.8 11485=85, 11483/10424=33 HB2 GLU 75 - HB VAL 71 far 0 69 0 - 5.4-5.6 HB VAL 73 - HB VAL 71 far 0 70 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 11515 from cnoeabs.peaks (0.91, 1.92, 35.50 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HB2 LEU 64 + HB2 MET 59 OK 99 99 100 100 2.3-4.9 10988/1.8=99...(19) QD1 ILE 101 + HB2 MET 59 OK 68 68 100 100 3.0-4.8 ~10140=73, 10177/4.8=55...(32) QG2 ILE 101 + HB2 MET 59 OK 60 60 100 100 2.6-5.6 10140/3.0=46, ~9181=42...(26) QG2 VAL 63 + HB2 MET 59 OK 54 92 75 78 5.5-7.5 11452/3.9=74...(3) QG1 VAL 63 + HB2 MET 59 OK 38 100 45 85 6.4-8.2 11451/3.9=82...(3) HB2 LEU 108 - HB2 MET 59 poor 18 89 30 68 6.5-8.3 ~10414=26, ~9265=19...(6) QD2 LEU 29 - HB2 MET 59 far 0 100 0 - 7.6-10.1 QG2 ILE 91 - HB2 MET 59 far 0 92 0 - 8.4-9.8 QG1 VAL 53 - HB2 MET 59 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 11516 from cnoeabs.peaks (6.88, 1.93, 32.69 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.83: HE21 GLN 62 + HB2 GLN 62 OK 76 76 100 100 2.9-4.3 4.6=100 HE21 GLN 25 + HB2 GLN 62 OK 31 95 55 60 4.7-9.3 9836/8342=35, 8181=23...(4) HD2 HIS 14 - HB2 GLN 62 far 9 89 10 - 6.6-13.4 HZ PHE 23 - HB2 GLN 62 far 0 100 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 11517 from cnoeabs.peaks (1.77, 0.92, 42.22 ppm; 5.70 A): 3 out of 3 assignments used, quality = 1.00: HB3 MET 59 + HB2 LEU 64 OK 96 97 100 99 2.4-4.9 4.2/10634=73, ~8374=36...(19) HG2 PRO 57 + HB2 LEU 64 OK 90 90 100 100 4.6-5.7 9879/3.1=96...(27) HG LEU 95 + HB2 LEU 64 OK 46 98 50 93 5.9-7.3 ~9838=53, 8389/4.4=37...(11) Violated in 0 structures by 0.00 A. Peak 11518 from cnoeabs.peaks (2.19, 3.85, 57.42 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 75 + HA LEU 72 OK 100 100 100 100 2.8-3.3 8645=100, 2224/6787=85...(13) Violated in 0 structures by 0.00 A. Peak 11519 from cnoeabs.peaks (2.30, 3.85, 57.42 ppm; 6.46 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 75 + HA LEU 72 OK 99 99 100 100 1.5-1.6 1.8/8645=100...(17) HG2 GLU 90 - HA LEU 72 far 4 76 5 - 5.9-9.0 HG2 GLU 120 - HA LEU 72 far 0 100 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 11520 from cnoeabs.peaks (7.64, 1.57, 43.18 ppm; 6.73 A): 1 out of 1 assignment used, quality = 1.00: H LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-2.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 11521 from cnoeabs.peaks (7.64, 1.45, 43.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H LEU 66 + HB3 LEU 66 OK 100 100 100 100 3.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 11522 from cnoeabs.peaks (7.14, 0.67, 24.82 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.92: QE TYR 115 + QD2 LEU 66 OK 92 92 100 100 3.1-4.6 9903/2.1=82, 4.5/8403=52...(21) QE PHE 45 - QD2 LEU 66 far 0 78 0 - 7.1-10.9 QD TYR 117 - QD2 LEU 66 far 0 100 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 11523 from cnoeabs.peaks (7.33, 0.67, 24.82 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.94: QD PHE 43 + QD2 LEU 66 OK 85 90 95 99 3.1-5.4 2.2/8394=82, 3.8/8395=61...(15) QD TYR 115 + QD2 LEU 66 OK 63 63 100 100 1.8-4.2 2.2/11522=71...(31) H ASP 30 - QD2 LEU 66 far 0 68 0 - 8.8-10.6 H ARG 109 - QD2 LEU 66 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 11524 from cnoeabs.peaks (6.66, 0.67, 24.82 ppm; 5.48 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QD2 LEU 66 far 0 100 0 - 6.5-8.9 Violated in 20 structures by 2.27 A. Peak 11525 from cnoeabs.peaks (0.98, 3.04, 38.31 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HB2 LEU 39 + HB2 PHE 67 OK 100 100 100 100 4.3-4.9 ~8118=85, ~8128=71...(18) QD1 LEU 116 + HB2 PHE 67 OK 91 98 100 93 5.4-6.2 8407/3.7=43, ~8412=39...(7) QD1 LEU 29 + HB2 PHE 67 OK 85 85 100 100 2.2-3.0 ~10536=92, 8407/3.7=53...(19) HG3 ARG 35 + HB2 PHE 67 OK 57 83 100 69 3.0-6.3 ~10802=20, 3.9/11622=20...(10) QD2 LEU 116 + HB2 PHE 67 OK 53 63 100 85 5.2-5.9 8412/3.0=45, ~8412=39...(7) QD1 LEU 29 - HB2 TYR 27 poor 14 22 100 61 6.0-7.1 10835/3.9=31, ~8045=15...(5) HG3 ARG 35 - HB2 TYR 27 poor 12 21 55 - 6.0-8.4 HB2 LEU 39 - HB2 TYR 27 poor 11 31 35 - 7.0-8.7 QD2 LEU 69 - HB2 PHE 67 far 0 60 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 11526 from cnoeabs.peaks (0.66, 3.04, 38.31 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 39 + HB2 PHE 67 OK 99 99 100 100 1.9-2.2 8118/1.8=99, 6652/3.7=98...(22) QD2 LEU 66 + HB2 PHE 67 OK 92 99 100 92 5.8-6.1 1921/3.7=49...(11) QD2 LEU 39 - HB2 TYR 27 far 1 30 5 - 7.4-8.4 HB3 LEU 116 - HB2 PHE 67 far 0 89 0 - 8.3-9.0 QD2 LEU 66 - HB2 TYR 27 far 0 30 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 11527 from cnoeabs.peaks (0.95, 2.95, 38.31 ppm; 6.57 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 29 + HB3 PHE 67 OK 96 97 100 100 1.7-2.0 2.1/10536=89...(14) HG3 ARG 35 + HB3 PHE 67 OK 57 97 100 58 2.7-6.5 ~10802=18, ~10903=14...(9) HG3 ARG 35 - HB3 TYR 27 poor 20 30 65 - 5.2-8.4 QD1 LEU 29 - HB3 TYR 27 poor 16 30 55 - 6.3-7.4 QG2 VAL 63 - HB3 PHE 67 lone 1 73 40 2 7.0-7.5 QG2 ILE 91 - HB3 PHE 67 far 0 73 0 - 7.9-8.2 HB2 LEU 108 - HB2 PHE 106 far 0 53 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 11528 from cnoeabs.peaks (6.96, 3.04, 38.31 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 38 + HB2 PHE 67 OK 100 100 100 100 2.6-3.0 9911/3.0=99, 9867/3.7=92...(20) QD PHE 23 - HB2 PHE 67 far 0 65 0 - 9.6-10.9 QD PHE 38 - HB2 TYR 27 far 0 31 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 11529 from cnoeabs.peaks (2.48, 1.66, 30.27 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 65 + HB2 MET 68 OK 100 100 100 100 3.4-5.3 11481/1.8=88, ~11480=68...(12) Violated in 1 structures by 0.01 A. Peak 11530 from cnoeabs.peaks (3.05, 1.66, 30.27 ppm; 6.47 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + HB2 MET 68 OK 100 100 100 100 3.5-4.8 1.8/11529=100...(14) HB3 ASP 30 + HB2 MET 68 OK 70 81 100 87 5.8-6.6 8450/1965=67...(3) HB2 PHE 67 - HB2 MET 68 far 0 100 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 11531 from cnoeabs.peaks (0.96, 2.54, 31.81 ppm; 5.34 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 29 + HG3 MET 68 OK 99 100 100 100 3.8-4.9 9779/2.9=87, 9915/1.8=80...(11) QG2 ILE 91 - HG3 MET 68 far 0 57 0 - 6.1-6.3 HG3 ARG 35 - HG3 MET 68 far 0 100 0 - 6.2-10.2 QG2 VAL 63 - HG3 MET 68 far 0 57 0 - 7.6-8.3 HB2 LEU 108 - HG3 MET 68 far 0 63 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 11533 from cnoeabs.peaks (0.92, 4.00, 58.18 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.96: QG2 ILE 91 + HA LEU 69 OK 96 100 100 96 1.8-2.1 8975=53, 2963/8964=32...(14) HB2 LEU 108 - HA LEU 69 far 0 99 0 - 5.2-5.6 HB2 LEU 64 - HA LEU 69 far 0 100 0 - 7.4-8.3 QG1 VAL 53 - HA LYS 114 far 0 62 0 - 7.7-8.6 QD2 LEU 29 - HA LEU 69 far 0 99 0 - 7.9-8.2 QG2 VAL 63 - HA LEU 69 far 0 100 0 - 9.2-9.4 QG2 VAL 80 - HA LYS 114 far 0 40 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 11534 from cnoeabs.peaks (6.47, 1.86, 26.80 ppm; 5.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 11536 from cnoeabs.peaks (3.91, 1.17, 23.77 ppm; 5.49 A increased from 4.62 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 112 + QD1 LEU 69 OK 100 100 100 100 5.1-5.5 3.7/8457=87...(18) HA LEU 29 - QD1 LEU 69 far 0 60 0 - 8.5-9.2 HD3 PRO 98 - QD1 LEU 69 far 0 92 0 - 9.0-9.3 HA LYS 86 - QD1 LEU 69 far 0 83 0 - 9.2-10.0 Violated in 3 structures by 0.01 A. Peak 11537 from cnoeabs.peaks (6.86, 4.33, 62.26 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 11538 from cnoeabs.peaks (8.24, 4.33, 62.26 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.87: H THR 74 + HA TYR 70 OK 87 87 100 100 3.6-3.8 3.2/6754=82, 6771=80...(9) H ARG 124 - HA TYR 70 far 0 65 0 - 8.2-9.0 H GLY 125 - HA TYR 70 far 0 97 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 11539 from cnoeabs.peaks (6.78, 3.15, 38.83 ppm; 5.57 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 112 + HB2 TYR 70 OK 100 100 100 100 4.1-4.7 8492/3.0=78...(9) H LYS 76 - HB2 TYR 70 far 0 97 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 11540 from cnoeabs.peaks (6.25, 3.15, 38.83 ppm; 5.84 A): 2 out of 3 assignments used, quality = 0.94: HZ PHE 38 + HB2 TYR 70 OK 81 83 100 98 1.9-2.4 9400/9376=84...(5) QE PHE 38 + HB2 TYR 70 OK 67 68 100 98 2.6-3.2 8396/1931=47...(11) QE TYR 119 - HB2 TYR 70 lone 6 100 30 19 5.9-7.2 8162/8152=16, 11541/1.8=2 Violated in 0 structures by 0.00 A. Peak 11541 from cnoeabs.peaks (6.22, 2.73, 38.83 ppm; 6.03 A): 3 out of 4 assignments used, quality = 0.99: HZ PHE 38 + HB3 TYR 70 OK 96 100 100 96 1.8-2.5 4740/9374=60...(9) HZ PHE 38 + HB2 PHE 38 OK 73 73 100 100 5.8-5.8 5.8=100 QE TYR 119 + HB2 PHE 38 OK 23 52 90 49 4.9-6.7 5561/2.6=29, 5564/4.5=27 QE TYR 119 - HB3 TYR 70 poor 7 81 40 21 5.9-7.3 5561/5557=9...(4) Violated in 0 structures by 0.00 A. Peak 11542 from cnoeabs.peaks (6.82, 2.73, 38.83 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 67 + HB3 TYR 70 OK 98 100 100 99 5.5-6.4 8524/8504=91...(5) QD PHE 67 + HB2 PHE 38 OK 73 73 100 100 1.9-2.5 8107/3.2=98, ~8109=87...(11) HZ2 TRP 88 - HB3 TYR 70 far 0 99 0 - 9.8-10.9 H LYS 76 - HB3 TYR 70 far 0 68 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 11543 from cnoeabs.peaks (6.96, 2.73, 38.83 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD PHE 38 + HB3 TYR 70 OK 98 100 100 98 5.1-5.7 9868/1932=64, 5557=48...(11) QD PHE 38 + HB2 PHE 38 OK 73 73 100 100 2.5-2.6 2.6=100 QD TYR 112 + HB3 TYR 70 OK 57 57 100 100 4.7-5.3 ~11539=83, ~8492=78...(11) Violated in 0 structures by 0.00 A. Peak 11544 from cnoeabs.peaks (3.70, 1.17, 42.88 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 91 + HB2 LEU 72 OK 100 100 100 100 2.0-2.2 3.2/8536=98...(27) HB THR 74 - HB2 LEU 72 far 0 85 0 - 8.4-8.6 HA LEU 108 - HB2 LEU 72 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 11545 from cnoeabs.peaks (3.69, 3.85, 57.42 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.98: HA ILE 91 + HA LEU 72 OK 98 98 100 100 4.4-4.7 2987/8990=81...(20) HB THR 74 - HA LEU 72 far 0 76 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 11546 from cnoeabs.peaks (3.98, 1.81, 42.88 ppm; 6.17 A): 2 out of 3 assignments used, quality = 0.97: HA3 GLY 94 + HB3 LEU 72 OK 83 83 100 100 4.3-4.5 9258/3.1=97, ~9053=67...(14) HA LEU 69 + HB3 LEU 72 OK 81 81 100 100 3.3-3.4 8992/8534=72...(16) HA GLU 75 - HB3 LEU 72 far 0 100 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 11547 from cnoeabs.peaks (3.68, 1.81, 42.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.81: HA ILE 91 + HB3 LEU 72 OK 71 71 100 100 2.3-2.7 3.2/8535=95, 4.2/8534=93...(28) HA THR 92 + HB3 LEU 72 OK 36 76 100 47 6.2-6.4 8451/1994=17...(5) Violated in 0 structures by 0.00 A. Peak 11548 from cnoeabs.peaks (0.23, 0.76, 22.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 71 + QD2 LEU 72 OK 99 99 100 100 3.9-4.0 4.3/2141=99...(24) QG2 VAL 71 + QD2 LEU 95 OK 42 42 100 100 5.1-5.2 8435/8427=84...(8) Violated in 0 structures by 0.00 A. Peak 11549 from cnoeabs.peaks (0.23, 0.76, 26.47 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 71 + QD1 LEU 72 OK 96 96 100 100 5.3-5.6 10999/2.1=99...(20) QG2 VAL 71 - QD1 LEU 108 far 0 81 0 - 9.0-9.4 Violated in 4 structures by 0.01 A. Peak 11550 from cnoeabs.peaks (7.11, 2.14, 28.90 ppm; 5.95 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 45 + HG3 PRO 118 OK 97 97 100 100 1.9-3.7 10301/2.3=86...(14) QD TYR 70 - HB2 GLU 75 far 0 34 0 - 6.9-7.9 QD TYR 70 - HG3 PRO 118 far 0 57 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 11551 from cnoeabs.peaks (7.86, 2.14, 28.90 ppm; 6.18 A): 1 out of 1 assignment used, quality = 1.00: H TYR 119 + HG3 PRO 118 OK 100 100 100 100 2.2-3.9 7466=100, 7465/1.8=99...(10) Violated in 0 structures by 0.00 A. Peak 11552 from cnoeabs.peaks (3.08, 2.09, 28.90 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 49 + HG2 PRO 118 OK 100 100 100 100 3.2-4.7 10983/1.8=100...(25) HA TYR 119 + HG2 PRO 118 OK 100 100 100 100 4.1-5.8 2.8/7465=98, ~7466=85...(10) HB2 TYR 27 + HB3 GLN 25 OK 29 47 100 62 6.2-7.2 290/4.6=28, 11367/2.9=24...(5) Violated in 0 structures by 0.00 A. Peak 11553 from cnoeabs.peaks (2.29, 1.16, 24.82 ppm; 5.67 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 75 + HG2 LYS 76 OK 100 100 100 100 2.9-3.5 2237/6814=85...(21) HG2 GLU 90 - HG2 LYS 76 far 5 92 5 - 4.1-6.8 HG3 GLU 81 - HG2 LYS 76 far 0 100 0 - 7.9-8.7 HG3 GLN 62 - QD1 LEU 26 far 0 57 0 - 8.7-10.7 HG2 GLU 120 - HG2 LYS 76 far 0 97 0 - 9.1-12.7 HG2 GLN 62 - QD1 LEU 26 far 0 57 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 11554 from cnoeabs.peaks (2.14, 1.16, 24.82 ppm; 5.30 A): 3 out of 6 assignments used, quality = 0.93: HB2 GLU 75 + HG2 LYS 76 OK 78 78 100 100 4.5-5.0 1.8/8636=78, 4.4/6814=77...(19) HG LEU 29 + QD1 LEU 26 OK 49 49 100 100 4.3-5.0 2.1/8075=98, 2.1/8074=92...(20) HB VAL 73 + HG2 LYS 76 OK 33 73 45 100 5.7-6.1 8802/11055=45, ~2164=42...(15) HB2 GLN 25 - QD1 LEU 26 poor 13 37 35 - 5.1-7.0 HG2 GLU 81 - HG2 LYS 76 far 0 100 0 - 6.6-7.3 HG2 GLN 111 - QD1 LEU 26 far 0 49 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 11555 from cnoeabs.peaks (1.98, 1.16, 24.82 ppm; 5.25 A increased from 4.42 A): 4 out of 7 assignments used, quality = 1.00: HB3 GLU 75 + HG2 LYS 76 OK 100 100 100 100 4.7-5.3 8636=89, 1.8/8629=79...(18) HB VAL 63 + QD1 LEU 26 OK 46 49 95 100 5.3-6.0 ~8352=78, 10919/2.1=72...(15) HB3 GLU 90 + HG2 LYS 76 OK 45 60 90 84 4.8-6.0 3.0/10972=50...(6) HB ILE 56 + QD1 LEU 26 OK 40 40 100 100 4.4-5.2 ~10911=67, ~10595=63...(27) QE MET 59 - QD1 LEU 26 far 0 50 0 - 7.5-9.3 HB2 GLN 111 - QD1 LEU 26 far 0 40 0 - 8.1-9.0 HB2 LYS 34 - QD1 LEU 26 far 0 50 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 11556 from cnoeabs.peaks (2.21, 1.53, 24.82 ppm; 6.19 A): 1 out of 1 assignment used, quality = 0.92: HG2 GLU 75 + HG3 LYS 76 OK 92 92 100 100 3.7-4.2 8646/2285=79...(21) Violated in 0 structures by 0.00 A. Peak 11557 from cnoeabs.peaks (1.38, 0.62, 26.93 ppm; 4.39 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 132 + QD2 LEU 79 OK 100 100 100 100 3.9-4.4 2.1/8738=93, ~10979=53...(21) HB2 ARG 109 - QD2 LEU 79 far 0 100 0 - 5.3-6.7 HG LEU 116 - QD2 LEU 79 far 0 78 0 - 5.6-6.5 HB VAL 82 - QD2 LEU 79 far 0 98 0 - 5.8-6.0 HD2 LYS 114 - QD2 LEU 79 far 0 65 0 - 7.0-9.1 HB2 LEU 69 - QD2 LEU 79 far 0 100 0 - 7.9-8.4 HG2 ARG 49 - QD2 LEU 79 far 0 99 0 - 9.8-11.5 Violated in 1 structures by 0.00 A. Peak 11558 from cnoeabs.peaks (1.39, 0.78, 22.56 ppm; 3.44 A increased from 3.24 A): 2 out of 17 assignments used, quality = 0.96: HB2 LEU 69 + QD2 LEU 95 OK 89 90 100 99 3.5-3.7 9073/2.1=53...(25) HB VAL 82 + QD1 LEU 79 OK 67 73 100 92 3.2-3.4 2.1/9982=52, 2.1/8616=42...(13) HB2 ARG 109 - QD1 LEU 79 far 14 92 15 - 3.8-5.4 HG LEU 132 - QD1 LEU 79 far 0 87 0 - 5.3-5.9 HG LEU 116 - QD1 LEU 79 far 0 99 0 - 6.0-7.0 HG LEU 116 - QD2 LEU 95 far 0 94 0 - 7.0-7.8 HB2 LEU 69 - QD1 LEU 79 far 0 96 0 - 7.0-7.5 HB2 LEU 69 - QG2 THR 74 far 0 80 0 - 7.0-7.4 HG LEU 116 - QG2 THR 74 far 0 85 0 - 7.1-7.7 HB VAL 82 - QG2 THR 74 far 0 58 0 - 7.1-7.5 HG3 LYS 93 - QD2 LEU 95 far 0 78 0 - 7.2-7.6 HB2 ARG 35 - QD2 LEU 95 far 0 93 0 - 7.9-10.2 HD2 LYS 114 - QD1 LEU 79 far 0 96 0 - 7.9-9.9 HB VAL 82 - QD2 LEU 126 far 0 34 0 - 8.6-9.2 HB VAL 82 - QD2 LEU 95 far 0 67 0 - 8.8-9.1 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 9.4-10.5 HB3 LEU 39 - QD2 LEU 95 far 0 78 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 11559 from cnoeabs.peaks (6.77, 0.62, 26.93 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 112 + QD2 LEU 79 OK 98 98 100 100 1.8-3.1 2.2/8717=100, ~8719=98...(12) H LYS 76 - QD2 LEU 79 far 0 89 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 11560 from cnoeabs.peaks (6.75, 0.78, 22.56 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 11561 from cnoeabs.peaks (7.90, 1.80, 29.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HD22 ASN 139 + HD3 LYS 86 OK 100 100 100 100 3.0-6.5 ~11565=71, 11562/1.8=69...(9) H ILE 83 + HD3 LYS 86 OK 28 100 50 56 5.7-8.6 11562/1.8=27, ~10012=22 Violated in 0 structures by 0.00 A. Peak 11562 from cnoeabs.peaks (7.89, 1.70, 29.40 ppm; 5.74 A): 2 out of 2 assignments used, quality = 0.98: HD22 ASN 139 + HD2 LYS 86 OK 98 99 100 98 2.5-6.0 1.7/11565=59...(9) H ILE 83 + HD2 LYS 86 OK 39 97 85 47 5.6-7.3 ~10012=16, ~2531=15...(4) Violated in 1 structures by 0.00 A. Peak 11563 from cnoeabs.peaks (8.13, 1.70, 29.40 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: H LEU 87 + HD2 LYS 86 OK 99 99 100 100 4.6-5.2 6991/2726=82...(9) H SER 138 - HD2 LYS 86 far 0 85 0 - 7.4-9.1 Violated in 2 structures by 0.01 A. Peak 11564 from cnoeabs.peaks (8.12, 1.80, 29.40 ppm; 6.19 A increased from 5.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HD3 LYS 86 OK 100 100 100 100 4.9-6.2 6991/2737=99...(8) H SER 138 - HD3 LYS 86 far 0 78 0 - 7.6-9.5 Violated in 2 structures by 0.00 A. Peak 11565 from cnoeabs.peaks (6.96, 1.70, 29.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HD21 ASN 139 + HD2 LYS 86 OK 97 97 100 100 2.6-4.6 1.7/11562=70...(9) Violated in 0 structures by 0.00 A. Peak 11566 from cnoeabs.peaks (1.29, 0.42, 24.59 ppm; 3.93 A increased from 3.69 A): 1 out of 6 assignments used, quality = 0.93: HG LEU 87 + QG2 VAL 82 OK 93 93 100 100 3.2-3.9 2.1/8882=84...(39) HG12 ILE 83 - QG2 VAL 82 far 0 87 0 - 5.5-6.2 HG LEU 79 - QG2 VAL 82 far 0 81 0 - 5.8-6.2 QB ALA 104 - QG2 VAL 82 far 0 99 0 - 8.0-8.5 HB2 LEU 132 - QG2 VAL 82 far 0 68 0 - 8.6-9.0 QG2 THR 99 - QG2 VAL 82 far 0 63 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 11567 from cnoeabs.peaks (1.75, 0.42, 24.59 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 81 + QG2 VAL 82 OK 98 99 100 99 4.1-4.3 4.6/6896=45, 4.0/8776=35...(21) HB3 GLU 81 + QG2 VAL 82 OK 85 85 100 100 3.1-3.3 10061/8882=49...(20) HB ILE 83 - QG2 VAL 82 far 0 99 0 - 6.0-6.2 HB3 ARG 109 - QG2 VAL 82 far 0 73 0 - 6.5-8.2 HG3 ARG 89 - QG2 VAL 82 far 0 81 0 - 6.7-8.9 HG LEU 95 - QG2 VAL 82 far 0 95 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 11568 from cnoeabs.peaks (1.53, 0.42, 24.59 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 76 + QG2 VAL 82 OK 100 100 100 100 2.1-2.8 1.8/8800=65, 3.0/8801=51...(24) HG3 LYS 85 - QG2 VAL 82 far 15 98 15 - 3.8-4.3 HD2 LYS 76 - QG2 VAL 82 far 0 100 0 - 4.6-4.9 HB3 LEU 79 - QG2 VAL 82 far 0 81 0 - 5.7-6.0 QB ALA 135 - QG2 VAL 82 far 0 99 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 11569 from cnoeabs.peaks (2.27, 1.57, 28.74 ppm; 4.79 A): 2 out of 12 assignments used, quality = 0.99: HG3 GLU 81 + HD3 LYS 85 OK 93 93 100 100 2.6-4.9 8787/3.0=56, ~8779=53...(36) HG3 GLU 81 + HD2 LYS 85 OK 86 86 100 100 2.2-4.2 8787/3.0=56, ~8779=53...(31) HG2 GLN 62 - HD3 LYS 61 far 0 48 0 - 6.0-8.2 HG2 GLN 62 - HD2 LYS 61 far 0 48 0 - 6.5-8.4 HG3 GLU 90 - HD3 LYS 85 far 0 90 0 - 6.8-8.5 HG3 GLU 90 - HD2 LYS 85 far 0 83 0 - 6.8-8.5 HG3 GLN 62 - HD3 LYS 61 far 0 45 0 - 7.5-9.8 HG3 GLN 62 - HD2 LYS 61 far 0 45 0 - 8.0-9.9 HG2 GLU 90 - HD3 LYS 85 far 0 100 0 - 8.3-10.0 HG2 GLU 90 - HD2 LYS 85 far 0 96 0 - 8.3-10.1 HG3 GLU 75 - HD2 LYS 85 far 0 83 0 - 9.0-10.5 HG3 GLU 75 - HD3 LYS 85 far 0 90 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 11570 from cnoeabs.peaks (2.14, 1.57, 28.74 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + HD2 LYS 85 OK 100 100 100 100 2.3-4.0 8779/3.0=66, 8780/3.0=59...(27) HG2 GLU 81 + HD3 LYS 85 OK 96 96 100 100 2.6-4.9 8779/3.0=66, 8780/3.0=59...(32) HB2 GLU 75 - HD2 LYS 85 far 0 87 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 11571 from cnoeabs.peaks (0.77, 3.30, 29.09 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 73 + HB2 TRP 88 OK 96 97 100 100 5.8-6.7 8555/6.4=70, 8554/6.5=64...(10) QD1 LEU 79 + HB2 TRP 88 OK 91 92 100 99 6.7-7.2 8720/6.5=69, 9932/5.3=60...(12) QD1 LEU 108 + HB2 TRP 88 OK 83 83 100 100 1.8-3.4 9221/9211=94...(19) QD2 LEU 95 - HB2 TRP 88 lone 3 97 25 12 7.3-8.9 9935/6.4=7, 8944/7.3=3 QD1 LEU 72 - HB2 TRP 88 far 0 98 0 - 8.4-9.2 QD2 LEU 72 - HB2 TRP 88 far 0 100 0 - 8.8-9.9 QD1 ILE 136 - HB2 TRP 88 far 0 97 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 11572 from cnoeabs.peaks (0.70, 3.07, 29.09 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HB3 TRP 88 OK 98 100 100 99 4.2-6.5 10771/10641=87...(9) QD1 LEU 87 + HB3 TRP 88 OK 90 100 100 90 6.3-7.3 ~8904=44, 7014/7017=42...(9) QD2 LEU 108 + HB3 TRP 88 OK 68 68 100 100 4.0-6.0 ~10168=81, ~8932=69...(13) Violated in 0 structures by 0.00 A. Peak 11573 from cnoeabs.peaks (7.14, 7.49, 128.32 ppm; 6.75 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 106 + HD1 TRP 88 OK 92 100 100 92 6.3-7.0 10209/9210=87, 3.7/4747=34 Violated in 3 structures by 0.02 A. Peak 11574 from cnoeabs.peaks (0.89, 1.65, 27.04 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.95: QG2 ILE 136 + HG2 ARG 140 OK 95 96 100 100 2.1-2.7 11575/1.8=68...(16) QD1 ILE 101 - HG2 ARG 89 far 0 76 0 - 8.0-9.5 QD1 LEU 97 - HG2 ARG 89 far 0 70 0 - 8.5-9.2 QG2 ILE 101 - HG2 ARG 89 far 0 73 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 11575 from cnoeabs.peaks (0.89, 1.74, 27.04 ppm; 4.27 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 136 + HG3 ARG 140 OK 99 99 100 100 3.0-4.1 11574/1.8=82...(12) QD1 ILE 101 - HG3 ARG 89 far 0 68 0 - 6.6-9.0 QD1 LEU 97 - HG3 ARG 89 far 0 65 0 - 7.1-9.2 QG2 ILE 101 - HG3 ARG 89 far 0 66 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 11576 from cnoeabs.peaks (8.01, 3.19, 43.40 ppm; 5.38 A increased from 5.06 A): 4 out of 16 assignments used, quality = 1.00: H ARG 145 + HD3 ARG 144 OK 94 99 95 100 2.1-6.0 7888/4.0=89, 7889/4.0=80...(8) H ARG 145 + HD2 ARG 144 OK 93 98 95 100 2.4-6.3 7888/4.0=89, 7889/4.0=80...(8) H ARG 144 + HD3 ARG 144 OK 89 89 100 100 2.3-6.0 7878/4.0=68, 6.1=68...(22) H ARG 144 + HD2 ARG 144 OK 86 86 100 100 2.0-5.9 7878/4.0=68, 6.1=68...(22) H ARG 140 - HD2 ARG 141 poor 19 63 30 - 4.7-7.0 H ARG 140 - HD3 ARG 141 poor 15 51 30 - 4.5-7.4 H ILE 58 - HD2 ARG 55 far 10 64 15 - 4.7-10.2 H ILE 58 - HD3 ARG 55 far 7 71 10 - 5.0-9.5 H ARG 144 - HD3 ARG 141 far 3 55 5 - 4.6-11.5 H ARG 140 - HD2 ARG 144 far 0 80 0 - 6.1-16.0 H ARG 144 - HD2 ARG 141 far 0 69 0 - 6.1-11.6 H ARG 140 - HD3 ARG 144 far 0 83 0 - 6.7-15.6 H ARG 145 - HD3 ARG 141 far 0 68 0 - 7.8-15.8 H ALA 104 - HD3 ARG 144 far 0 92 0 - 8.1-21.4 H ARG 145 - HD2 ARG 141 far 0 82 0 - 8.7-15.7 H ALA 104 - HD2 ARG 144 far 0 89 0 - 8.7-20.4 Violated in 0 structures by 0.00 A. Peak 11577 from cnoeabs.peaks (1.90, 0.93, 18.02 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 69 + QG2 ILE 91 OK 97 99 100 98 3.8-4.0 3.0/11533=70...(16) QE MET 68 + QG2 ILE 91 OK 83 98 100 85 4.1-4.3 8454/8531=38...(9) HB3 LYS 93 - QG2 ILE 91 far 0 99 0 - 6.7-6.8 HG13 ILE 83 - QG2 ILE 91 far 0 90 0 - 7.3-7.9 HB3 GLN 111 - QG2 ILE 91 far 0 100 0 - 8.0-8.8 HB3 ARG 89 - QG2 ILE 91 far 0 100 0 - 8.0-8.1 HB2 MET 59 - QG2 ILE 91 far 0 81 0 - 8.4-9.8 HB ILE 101 - QG2 ILE 91 far 0 100 0 - 9.2-9.7 HB2 LYS 86 - QG2 ILE 91 far 0 87 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 11578 from cnoeabs.peaks (4.33, 1.15, 22.16 ppm; 3.98 A): 0 out of 5 assignments used, quality = 0.00: HA SER 100 - QG2 THR 92 far 0 78 0 - 6.4-7.3 HA ILE 56 - QG2 THR 18 far 0 33 0 - 6.6-14.8 HA PRO 12 - QG2 THR 18 far 0 40 0 - 7.0-10.8 HA ASP 65 - QG2 THR 92 far 0 60 0 - 8.4-8.7 HA TYR 70 - QG2 THR 92 far 0 100 0 - 9.6-9.9 Violated in 20 structures by 2.21 A. Peak 11579 from cnoeabs.peaks (7.67, 1.70, 42.25 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.90: H LEU 97 + HB3 LEU 95 OK 90 90 100 100 2.6-2.8 7135/4.6=83, 9098/3.9=78...(13) H LEU 66 - HB3 LEU 95 far 0 60 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 11580 from cnoeabs.peaks (8.09, 1.70, 42.25 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: H ASN 96 + HB3 LEU 95 OK 97 97 100 100 2.7-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 11581 from cnoeabs.peaks (8.10, 1.67, 42.25 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.81: H ASN 96 + HB2 LEU 95 OK 81 81 100 100 4.0-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 11582 from cnoeabs.peaks (2.33, 1.57, 41.41 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.98: HG3 GLU 120 + HB2 LEU 126 OK 95 96 100 99 5.1-6.1 10252/3.0=55...(13) HG2 GLU 120 + HB2 LEU 126 OK 59 63 95 99 6.0-7.7 ~10252=68, ~9494=51...(13) HG3 GLU 120 - HB3 LEU 79 lone 6 42 100 15 5.0-6.2 9494/4279=5, 11605=5 HG2 GLU 120 - HB3 LEU 79 lone 3 24 100 13 4.3-6.5 1.8/11605=4, 9494/4279=4 Violated in 0 structures by 0.00 A. Peak 11583 from cnoeabs.peaks (8.48, 1.59, 41.06 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: H VAL 80 + HB2 LEU 79 OK 99 99 100 100 3.6-3.8 4.1=100 H LEU 108 - HB2 LEU 97 far 6 39 15 - 7.3-8.2 H LEU 108 - HB2 LEU 79 far 0 63 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 11584 from cnoeabs.peaks (8.80, 1.59, 41.06 ppm; 6.64 A): 1 out of 1 assignment used, quality = 0.96: H LEU 79 + HB2 LEU 79 OK 96 96 100 100 2.4-2.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 11585 from cnoeabs.peaks (1.35, 0.88, 26.03 ppm; 4.00 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 60 + QD1 LEU 97 OK 98 99 100 99 3.6-4.1 11586/2.1=88...(17) HB VAL 82 - QD1 LEU 97 far 0 73 0 - 9.7-10.2 Violated in 1 structures by 0.00 A. Peak 11586 from cnoeabs.peaks (1.35, 0.85, 22.50 ppm; 3.22 A increased from 3.03 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 60 + QD2 LEU 97 OK 93 99 100 95 3.0-3.3 11585/2.1=46...(14) QB ALA 60 - QD1 LEU 64 far 0 79 0 - 6.1-7.0 HB3 LEU 39 - QD1 LEU 64 far 0 43 0 - 8.1-9.9 HB VAL 82 - QD1 LEU 64 far 0 53 0 - 9.3-9.7 Violated in 2 structures by 0.01 A. Peak 11587 from cnoeabs.peaks (9.20, 2.00, 27.32 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H TYR 112 + HB2 GLN 111 OK 100 100 100 100 2.1-3.0 4.6=100 H ASP 65 - HB2 GLN 111 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 11588 from cnoeabs.peaks (6.66, 1.22, 21.95 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 111 + QG2 THR 107 OK 100 100 100 100 3.4-5.4 3.5/9254=89...(8) Violated in 0 structures by 0.00 A. Peak 11589 from cnoeabs.peaks (6.87, 1.22, 21.95 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.87: HE21 GLN 111 + QG2 THR 107 OK 87 87 100 100 2.2-5.0 3.5/9254=98...(6) HZ PHE 23 - QG2 THR 107 far 0 95 0 - 9.3-11.8 HE21 GLN 62 - QG2 THR 107 far 0 97 0 - 9.8-11.4 HE21 GLN 25 - QG2 THR 107 far 0 68 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 11591 from cnoeabs.peaks (3.95, 1.58, 26.88 ppm; 4.80 A): 1 out of 14 assignments used, quality = 0.94: HA PHE 106 + HG3 ARG 109 OK 94 100 95 100 4.5-6.0 3539/2.8=70, 3428/2.8=58...(11) HB3 SER 103 - HG3 ARG 145 far 4 78 5 - 5.2-21.4 HA PHE 106 - HG2 ARG 109 far 4 72 5 - 5.2-6.0 HB3 SER 103 - HG2 ARG 145 far 0 83 0 - 5.9-22.3 HA LYS 86 - HG2 ARG 109 far 0 52 0 - 6.3-8.3 HA LYS 86 - HG3 ARG 109 far 0 81 0 - 6.5-8.0 HA GLU 75 - HG3 ARG 124 far 0 46 0 - 7.6-9.5 HA3 GLY 143 - HG2 ARG 145 far 0 68 0 - 8.0-10.7 HA2 GLY 143 - HG3 ARG 145 far 0 61 0 - 8.1-10.6 HA2 GLY 143 - HG2 ARG 145 far 0 66 0 - 8.1-11.3 HA3 GLY 143 - HG3 ARG 145 far 0 63 0 - 8.1-10.6 HA PHE 106 - HG2 ARG 145 far 0 86 0 - 8.2-22.4 HA PHE 106 - HG3 ARG 145 far 0 81 0 - 8.6-21.9 HB3 SER 103 - HG3 ARG 109 far 0 98 0 - 9.5-12.2 Violated in 2 structures by 0.07 A. Peak 11592 from cnoeabs.peaks (0.65, 2.00, 27.32 ppm; 6.25 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 64 + HB2 GLN 111 OK 89 89 100 100 2.2-2.8 2.1/11023=100...(17) QD2 LEU 66 + HB2 GLN 111 OK 24 83 100 30 5.4-6.8 ~9890=28 QD2 LEU 79 - HB2 GLN 111 far 3 60 5 - 6.6-7.6 QD1 ILE 83 - HB2 GLN 111 far 0 68 0 - 8.4-9.2 QD2 LEU 39 - HB2 GLN 111 far 0 85 0 - 8.6-9.6 QD2 LEU 66 - HG3 PRO 52 far 0 81 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 11593 from cnoeabs.peaks (9.20, 1.90, 27.32 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.95: H TYR 112 + HB3 GLN 111 OK 95 95 100 100 3.0-4.0 4.6=100 H ASP 65 - HB3 GLN 111 far 0 96 0 - 7.8-8.8 H TYR 112 - HG13 ILE 83 far 0 51 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 11594 from cnoeabs.peaks (2.69, 3.91, 62.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 TYR 115 + HA TYR 112 OK 100 100 100 100 2.7-6.1 7430/7415=96...(10) HB3 MET 46 - HA TYR 112 far 0 63 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 11595 from cnoeabs.peaks (7.15, 2.25, 32.48 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 117 + HG2 MET 113 OK 99 99 100 100 2.1-5.6 8716/9326=97...(11) QE TYR 115 - HG2 MET 113 far 0 99 0 - 7.5-9.9 QD PHE 106 - HG2 MET 113 far 0 92 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 11596 from cnoeabs.peaks (7.14, 2.75, 32.48 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 117 + HG3 MET 113 OK 100 100 100 100 2.5-5.4 9310/3.3=96...(10) QE TYR 115 - HG3 MET 113 far 9 87 10 - 7.0-9.8 QD PHE 106 - HG3 MET 113 far 0 100 0 - 8.8-11.2 QE PHE 45 - HG3 MET 113 far 0 85 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 11597 from cnoeabs.peaks (7.50, 0.42, 24.59 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.63: H ILE 91 + QG2 VAL 82 OK 63 63 100 100 4.4-4.8 4.5/8813=70...(13) HD1 TRP 88 - QG2 VAL 82 far 0 85 0 - 5.6-6.2 H TYR 70 - QG2 VAL 82 far 0 96 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 11599 from cnoeabs.peaks (0.30, 2.95, 41.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 42 + HB2 TYR 115 OK 100 100 100 100 2.7-3.4 10949=99, 9392/10290=95...(11) Violated in 0 structures by 0.00 A. Peak 11600 from cnoeabs.peaks (3.87, 3.22, 37.52 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HA MET 46 - HB3 TYR 117 far 0 63 0 - 8.5-10.0 HB2 SER 127 - HB3 TYR 117 far 0 60 0 - 8.9-12.0 Violated in 20 structures by 1.81 A. Peak 11601 from cnoeabs.peaks (4.08, 3.22, 37.52 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.93: HD3 PRO 118 + HB3 TYR 117 OK 93 93 100 100 3.2-3.4 4.5=100 HA LEU 132 - HB3 TYR 117 far 0 100 0 - 8.1-10.4 HB THR 110 - HB3 TYR 117 far 0 63 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 11602 from cnoeabs.peaks (8.56, 2.72, 30.57 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: H CYS 121 + HB3 GLU 120 OK 92 92 100 100 1.9-4.0 4.6=100 H LEU 72 - HB3 GLU 120 far 0 97 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 11603 from cnoeabs.peaks (8.53, 2.61, 30.57 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: H CYS 121 + HB2 GLU 120 OK 97 97 100 100 2.8-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 11604 from cnoeabs.peaks (1.85, 2.30, 36.86 ppm; 5.88 A): 3 out of 10 assignments used, quality = 1.00: HB3 LEU 126 + HG2 GLU 120 OK 95 97 100 98 4.6-6.0 ~10252=52, 3.1/9494=49...(13) HB3 LYS 76 + HG3 GLU 75 OK 78 78 100 100 4.7-5.6 6813/6810=82, ~8646=77...(25) HB3 LEU 126 + HG3 GLU 120 OK 67 68 100 98 3.6-4.5 3.0/10252=66...(12) HB2 LYS 93 - HG3 GLU 75 far 0 77 0 - 8.1-9.0 HG LEU 69 - HG2 GLU 120 far 0 98 0 - 8.1-10.5 HB3 LYS 76 - HG2 GLU 120 far 0 99 0 - 8.1-11.4 HG LEU 69 - HG3 GLU 75 far 0 76 0 - 9.1-9.5 HB3 LYS 76 - HG3 GLU 120 far 0 71 0 - 9.2-10.9 HB3 MET 68 - HG3 GLU 75 far 0 46 0 - 9.3-9.5 HG LEU 69 - HG3 GLU 120 far 0 69 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 11605 from cnoeabs.peaks (1.56, 2.32, 36.86 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: HB2 LEU 126 + HG3 GLU 120 OK 100 100 100 100 5.1-6.1 3.0/10252=73...(14) HG3 ARG 124 + HG3 GLU 120 OK 87 97 100 90 3.8-5.6 10676/9494=50...(11) HB2 LEU 126 + HG2 GLU 120 OK 69 73 95 100 6.0-7.7 ~10252=68, ~9494=51...(15) HG3 ARG 124 + HG2 GLU 120 OK 56 67 100 83 3.1-6.6 10676/9494=41, ~4854=29...(8) HB3 LEU 79 - HG3 GLU 120 lone 17 90 100 19 5.0-6.2 2378/9494=11, 11582=4 HB3 LEU 79 - HG2 GLU 120 lone 10 60 100 17 4.3-6.5 2378/9494=9, 11582/1.8=3 HG3 ARG 145 - HG2 GLU 142 far 0 77 0 - 9.4-15.8 HG2 ARG 109 - HG2 GLU 120 far 0 73 0 - 9.5-12.5 HG3 ARG 109 - HG2 GLU 142 far 0 68 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 11606 from cnoeabs.peaks (0.33, 1.94, 29.51 ppm; 5.95 A): 1 out of 2 assignments used, quality = 0.96: HG2 LYS 123 + HB3 GLU 122 OK 96 96 100 100 4.3-5.4 1.8/11034=93...(27) QD2 LEU 42 - HB3 GLU 122 far 0 83 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 11607 from cnoeabs.peaks (6.32, 0.34, 22.91 ppm; 6.30 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HG2 LYS 123 OK 100 100 100 100 3.1-4.5 2.2/9434=96, ~9464=81...(6) Violated in 0 structures by 0.00 A. Peak 11608 from cnoeabs.peaks (2.12, 0.76, 22.25 ppm; 4.84 A increased from 4.31 A): 1 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + QD2 LEU 72 OK 100 100 100 100 4.5-4.7 8630/2.1=91, ~8637=66...(23) HB VAL 73 - QD2 LEU 72 far 0 100 0 - 6.0-6.2 HB VAL 73 - QD2 LEU 95 far 0 45 0 - 6.2-6.5 HB2 GLU 75 - QD2 LEU 95 far 0 44 0 - 7.9-8.2 HG2 GLN 111 - QD2 LEU 95 far 0 40 0 - 8.3-9.4 HB3 GLN 25 - QD2 LEU 95 far 0 30 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 11609 from cnoeabs.peaks (1.97, 0.76, 22.25 ppm; 4.06 A): 0 out of 8 assignments used, quality = 0.00: QE MET 59 - QD2 LEU 95 far 2 37 5 - 4.3-6.0 HB3 GLU 75 - QD2 LEU 72 far 0 100 0 - 5.4-5.6 HB2 GLN 111 - QD2 LEU 95 far 0 28 0 - 7.3-8.3 QE MET 59 - QD2 LEU 72 far 0 92 0 - 7.4-9.0 HB3 GLU 75 - QD2 LEU 95 far 0 45 0 - 9.1-9.3 HB VAL 63 - QD2 LEU 95 far 0 36 0 - 9.5-9.9 HB2 LYS 34 - QD2 LEU 72 far 0 97 0 - 9.8-10.7 HB ILE 56 - QD2 LEU 95 far 0 33 0 - 10.0-11.1 Violated in 20 structures by 0.76 A. Peak 11610 from cnoeabs.peaks (3.07, 4.08, 57.69 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.93: HB2 TYR 27 + HA LEU 26 OK 65 66 100 98 5.5-6.1 6096/3.6=91, 290/2.9=39...(11) HE3 LYS 34 + HA LYS 34 OK 58 58 100 100 4.2-6.0 6.2=100 HE2 LYS 34 + HA LYS 34 OK 51 51 100 100 4.3-6.1 6.2=100 HB3 ASP 30 - HA LEU 26 far 0 75 0 - 7.8-8.6 HA2 GLY 78 - HA LEU 132 far 0 99 0 - 7.8-8.3 HB3 ASP 30 - HA LYS 34 far 0 68 0 - 8.8-10.4 HE2 LYS 86 - HA LEU 132 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 11611 from cnoeabs.peaks (0.99, 1.52, 18.21 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 136 + QB ALA 135 OK 100 100 100 100 3.6-3.8 2.1/9689=93...(15) QD2 LEU 69 - QB ALA 135 far 0 76 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11612 from cnoeabs.peaks (3.35, 0.91, 22.18 ppm; 5.36 A): 2 out of 4 assignments used, quality = 0.99: HD2 PRO 57 + QG1 VAL 53 OK 93 99 100 94 4.3-4.9 3.8/11305=77...(11) HD3 PRO 57 + QG1 VAL 53 OK 91 97 100 94 4.0-4.7 3.8/11305=77...(12) HD2 PRO 57 - QG1 VAL 63 far 0 62 0 - 6.5-6.7 HD3 PRO 57 - QG1 VAL 63 far 0 59 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 11614 from cnoeabs.peaks (1.64, 4.00, 62.89 ppm; 6.80 A): 2 out of 9 assignments used, quality = 0.87: HG2 ARG 140 + HB3 SER 138 OK 81 89 100 92 6.3-6.8 7764/10475=80...(6) HG2 ARG 140 + HB2 SER 138 OK 28 89 75 43 7.0-7.5 7826/9751=39, 10346/9720=4 HD3 LYS 93 - HB3 SER 100 far 0 71 0 - 7.9-10.1 HG13 ILE 136 - HB3 SER 138 far 0 90 0 - 8.1-8.7 HB2 PRO 57 - HB2 SER 103 far 0 45 0 - 8.7-10.3 HG2 ARG 89 - HB3 SER 100 far 0 44 0 - 9.0-11.3 HG3 ARG 144 - HB2 SER 138 far 0 81 0 - 9.0-15.7 HG13 ILE 136 - HB2 SER 138 far 0 90 0 - 9.2-10.0 HG3 ARG 144 - HB2 SER 103 far 0 34 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 11615 from cnoeabs.peaks (4.36, 4.22, 58.90 ppm; 4.15 A increased from 3.69 A): 1 out of 1 assignment used, quality = 0.81: HA ASN 96 + HA LYS 93 OK 81 83 100 98 3.8-4.0 9085=74, 3.0/11692=71...(9) Violated in 0 structures by 0.00 A. Peak 11616 from cnoeabs.peaks (0.90, 4.08, 57.69 ppm; 3.26 A): 2 out of 10 assignments used, quality = 1.00: QG2 VAL 80 + HA LEU 132 OK 100 100 100 100 1.7-1.9 8748=96, 8755/4511=57...(23) QD2 LEU 29 + HA LEU 26 OK 61 63 100 98 1.8-1.9 2.1/8060=59, 2.1/9769=51...(23) QG2 VAL 63 - HA LEU 26 poor 12 39 30 - 3.7-4.3 QG1 VAL 63 - HA LEU 26 far 0 73 0 - 5.0-5.4 QG2 ILE 136 - HA LEU 132 far 0 92 0 - 6.9-7.1 QG1 VAL 53 - HA LEU 26 far 0 74 0 - 7.8-8.4 HB2 LEU 64 - HA LEU 26 far 0 55 0 - 8.8-9.3 QD1 LEU 97 - HA LEU 26 far 0 63 0 - 8.9-10.0 HB3 LEU 42 - HA LEU 26 far 0 39 0 - 9.1-10.0 HB3 LEU 42 - HA LYS 34 far 0 35 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 11617 from cnoeabs.peaks (1.57, 3.65, 66.86 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 11618 from cnoeabs.peaks (3.97, 0.32, 10.52 ppm; 5.92 A): 3 out of 5 assignments used, quality = 1.00: HA GLU 75 + QD1 ILE 91 OK 98 99 100 99 6.3-6.5 3.6/8994=89, 3.0/8639=66...(4) HA3 GLY 94 + QD1 ILE 91 OK 92 93 100 99 5.7-5.8 9258/8541=89, ~10082=52...(7) HA LEU 69 + QD1 ILE 91 OK 65 65 100 100 4.2-4.5 4.1/9895=80...(11) HA PHE 106 - QD1 ILE 91 far 0 96 0 - 9.8-10.4 HA MET 113 - QD1 ILE 91 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 11619 from cnoeabs.peaks (4.05, 0.32, 10.52 ppm; 6.35 A): 1 out of 2 assignments used, quality = 0.63: HA GLU 90 + QD1 ILE 91 OK 63 63 100 100 4.4-4.8 3.6/2986=99, 2.9/8955=94...(19) HA GLU 81 - QD1 ILE 91 far 0 65 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 11621 from cnoeabs.peaks (2.91, 2.06, 58.74 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.1-5.0 4.8=100 HB3 ASP 32 + HA ARG 35 OK 62 78 80 100 4.4-6.2 ~10796=65, ~10813=47...(11) Violated in 0 structures by 0.00 A. Peak 11622 from cnoeabs.peaks (3.02, 2.06, 58.74 ppm; 5.06 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 35 + HA ARG 35 OK 100 100 100 100 1.7-5.4 4.8=100 HB2 PHE 67 + HA ARG 35 OK 65 68 100 96 3.3-3.8 2.6/9778=65, 4.4/9776=56...(14) HE3 LYS 36 - HA ARG 35 far 0 100 0 - 6.6-8.6 HB3 ASP 65 - HA ARG 35 far 0 68 0 - 7.3-10.0 HE2 LYS 36 - HA ARG 35 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 11623 from cnoeabs.peaks (3.87, 1.40, 30.17 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + HB2 ARG 35 OK 100 100 100 100 4.1-5.6 11235/6185=92, ~6195=84...(18) HA MET 68 - HB2 ARG 35 poor 17 68 25 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 11624 from cnoeabs.peaks (8.15, 1.40, 30.17 ppm; 6.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 11627 from cnoeabs.peaks (8.15, 2.06, 58.74 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11628 from cnoeabs.peaks (3.82, 1.07, 26.58 ppm; 5.67 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 66 + QD2 LEU 26 OK 99 99 100 100 4.3-4.7 2.8/11443=97...(16) HA MET 68 - HG2 ARG 35 far 0 81 0 - 6.6-9.7 HA MET 68 - QD2 LEU 26 far 0 78 0 - 7.1-7.7 HA LEU 66 - HG2 ARG 35 far 0 100 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 11629 from cnoeabs.peaks (7.29, 1.07, 26.58 ppm; 4.57 A): 3 out of 8 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 26 OK 98 98 100 100 3.2-3.8 8408/2.1=87, 11233=85...(18) H ARG 35 + HG2 ARG 35 OK 73 73 100 100 2.2-4.6 4.5=100 H ASP 30 + HG2 ARG 35 OK 49 81 100 61 2.0-5.1 6135/1.8=24, 593/2.9=15...(7) H PHE 67 - HG2 ARG 35 far 10 100 10 - 4.8-8.5 QD TYR 115 - QD2 LEU 26 far 0 82 0 - 5.9-7.0 H ASP 30 - QD2 LEU 26 far 0 78 0 - 6.4-6.7 H ARG 35 - QD2 LEU 26 far 0 70 0 - 8.4-9.3 HZ2 TRP 17 - QD2 LEU 26 far 0 99 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 11630 from cnoeabs.peaks (1.89, 1.22, 21.95 ppm; 5.18 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 100 100 100 100 3.9-4.6 3.0/9254=84...(15) HB ILE 101 + QG2 THR 107 OK 78 99 80 99 5.4-5.9 9168/11631=52, ~9179=47...(17) HB2 MET 59 + QG2 THR 107 OK 64 71 100 91 2.3-4.4 4.2/10567=48...(11) HB3 LEU 69 - QG2 THR 107 far 0 97 0 - 7.9-8.8 HG13 ILE 83 - QG2 THR 107 far 0 83 0 - 9.5-10.7 HB3 ARG 89 - QG2 THR 107 far 0 99 0 - 9.9-11.4 QE MET 68 - QG2 THR 107 far 0 95 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 11631 from cnoeabs.peaks (3.83, 1.22, 21.95 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.96: HA ALA 104 + QG2 THR 107 OK 96 96 100 100 3.9-4.1 3453/2.1=90...(14) HA THR 110 - QG2 THR 107 far 0 92 0 - 6.1-6.6 HA LEU 66 - QG2 THR 107 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 11632 from cnoeabs.peaks (2.67, 1.48, 17.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.81: HB2 ASP 137 + QB ALA 134 OK 81 81 100 100 4.8-5.0 1.8/9641=100, ~4573=100...(12) Violated in 0 structures by 0.00 A. Peak 11633 from cnoeabs.peaks (3.84, 1.48, 17.84 ppm; 5.26 A increased from 4.68 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 133 + QB ALA 134 OK 100 100 100 100 5.0-5.0 9614=99, 3.6/4575=98...(20) HB2 SER 127 - QB ALA 134 far 0 100 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 11634 from cnoeabs.peaks (3.84, 4.21, 54.36 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 133 + HA ALA 134 OK 98 98 100 100 4.8-4.8 4.9=100 Violated in 0 structures by 0.00 A. Peak 11635 from cnoeabs.peaks (0.41, 0.85, 16.44 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QG2 ILE 83 OK 97 97 100 100 5.6-5.8 9999/2520=100, ~10004=97...(15) QG2 VAL 82 + QG2 ILE 83 OK 93 93 100 100 6.1-6.2 2.1/9989=100...(28) Violated in 0 structures by 0.00 A. Peak 11636 from cnoeabs.peaks (1.60, 3.93, 45.14 ppm; 5.53 A increased from 4.66 A): 2 out of 3 assignments used, quality = 0.99: HG2 ARG 144 + HA2 GLY 143 OK 90 100 90 100 3.2-6.4 4.9/7875=76...(10) HG3 ARG 144 + HA2 GLY 143 OK 86 90 95 100 3.4-6.2 4.9/7875=76...(10) HG2 ARG 141 - HA2 GLY 143 far 0 99 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 11637 from cnoeabs.peaks (1.72, 3.93, 45.14 ppm; 5.88 A increased from 5.53 A): 1 out of 2 assignments used, quality = 0.96: HB3 ARG 144 + HA2 GLY 143 OK 96 96 100 100 4.5-5.8 4.0/7875=93...(11) HG3 ARG 140 - HA2 GLY 143 far 0 78 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 11638 from cnoeabs.peaks (1.88, 3.93, 45.14 ppm; 6.26 A increased from 5.89 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 144 + HA2 GLY 143 OK 99 99 100 100 5.0-6.3 7878/7875=97...(10) HB3 ARG 140 - HA2 GLY 143 far 0 96 0 - 7.2-9.9 HB3 ARG 141 - HA2 GLY 143 far 0 99 0 - 7.5-8.6 Violated in 1 structures by 0.00 A. Peak 11639 from cnoeabs.peaks (2.10, 3.93, 45.14 ppm; 5.88 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 142 + HA2 GLY 143 OK 100 100 100 100 4.2-5.1 7867/7870=95...(10) Violated in 0 structures by 0.00 A. Peak 11640 from cnoeabs.peaks (6.75, 0.24, 22.24 ppm; 4.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 11641 from cnoeabs.peaks (6.26, 0.24, 22.24 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 38 + QG2 VAL 71 OK 89 95 100 94 4.0-4.3 8490/8483=52...(9) QE TYR 119 - QG2 VAL 71 far 0 93 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 11642 from cnoeabs.peaks (2.75, 2.00, 28.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 76 + HB3 GLU 90 OK 95 100 100 95 2.3-3.5 10276=45, 1.8/10276=38...(13) HE3 LYS 76 + HB3 GLU 90 OK 93 99 100 95 2.4-4.3 10276=44, 1.8/10276=38...(13) Violated in 0 structures by 0.00 A. Peak 11643 from cnoeabs.peaks (7.94, 2.29, 33.54 ppm; 6.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 11644 from cnoeabs.peaks (8.30, 2.09, 30.00 ppm; 4.32 A increased from 4.07 A): 2 out of 3 assignments used, quality = 0.99: H ASN 128 + HB2 GLU 131 OK 99 99 100 100 3.0-4.9 9500=95, 10394/1.8=70...(14) H GLY 143 + HB3 GLU 142 OK 47 47 100 100 2.8-4.2 4.7=80, 3.6/4834=73...(14) H LEU 64 - HB3 LYS 61 far 0 72 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 11646 from cnoeabs.peaks (4.26, 3.12, 43.40 ppm; 4.47 A): 0 out of 8 assignments used, quality = 0.00: HA ARG 140 - HD3 ARG 145 far 0 96 0 - 6.9-16.7 HA ARG 141 - HD3 ARG 145 far 0 65 0 - 7.3-16.5 HA ALA 135 - HD2 ARG 109 far 0 94 0 - 7.6-9.2 HA ARG 141 - HD2 ARG 145 far 0 65 0 - 7.7-17.3 HA ARG 140 - HD2 ARG 145 far 0 96 0 - 8.4-17.3 HA ARG 140 - HD2 ARG 109 far 0 87 0 - 8.5-11.7 HA GLU 142 - HD2 ARG 145 far 0 90 0 - 8.7-14.4 HA SER 138 - HD2 ARG 109 far 0 94 0 - 10.0-12.6 Violated in 20 structures by 2.58 A. Peak 11647 from cnoeabs.peaks (6.84, 2.83, 39.70 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HB3 ASN 54 OK 100 100 100 100 3.0-3.8 3.5=100 QD PHE 67 - HB2 ASP 40 far 0 75 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 11648 from cnoeabs.peaks (6.84, 2.75, 39.70 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.1-4.0 3.5=100 QD PHE 67 - HB3 ASP 40 far 0 75 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 11662 from cnoeabs.peaks (7.84, 2.83, 39.70 ppm; 5.56 A): 1 out of 5 assignments used, quality = 1.00: H ARG 55 + HB3 ASN 54 OK 100 100 100 100 2.0-3.4 4.5=100 H SER 44 - HB2 ASP 40 far 0 69 0 - 6.5-6.7 H TYR 27 - HB2 ASP 40 far 0 77 0 - 7.8-8.8 H TRP 17 - HB3 ASN 54 far 0 100 0 - 8.7-19.4 H LEU 26 - HB2 ASP 40 far 0 86 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 11663 from cnoeabs.peaks (7.84, 2.75, 39.70 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: H ARG 55 + HB2 ASN 54 OK 100 100 100 100 2.5-4.0 4.5=100 H SER 44 - HB3 ASP 40 far 0 56 0 - 5.8-6.2 H TRP 17 - HB2 ASN 54 far 0 100 0 - 7.8-18.7 H TYR 27 - HB3 ASP 40 far 0 65 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 11664 from cnoeabs.peaks (1.88, 2.33, 28.08 ppm; 5.46 A increased from 4.60 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 48 + HB3 GLN 47 OK 100 100 100 100 4.8-5.6 ~10305=55, 3.8/1118=50...(15) HB2 LYS 48 - HB3 GLN 47 far 0 99 0 - 6.3-6.9 Violated in 3 structures by 0.01 A. Peak 11665 from cnoeabs.peaks (2.80, 2.14, 26.03 ppm; 4.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 11666 from cnoeabs.peaks (2.80, 1.98, 26.03 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 11667 from cnoeabs.peaks (3.57, 2.14, 26.03 ppm; 5.22 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 31 - HG LEU 29 far 0 25 0 - 8.1-8.6 Violated in 20 structures by 3.15 A. Peak 11668 from cnoeabs.peaks (3.57, 1.99, 26.03 ppm; 5.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 11669 from cnoeabs.peaks (1.98, 2.14, 26.03 ppm; 3.27 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 63 - HG LEU 29 far 0 39 0 - 8.5-9.0 HB2 LYS 34 - HG LEU 29 far 0 33 0 - 9.1-10.8 HB ILE 56 - HG LEU 29 far 0 24 0 - 9.6-10.1 QE MET 59 - HG LEU 29 far 0 40 0 - 9.7-11.9 Violated in 20 structures by 4.41 A. Peak 11670 from cnoeabs.peaks (2.14, 1.98, 26.03 ppm; 3.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 11700 from cnoeabs.peaks (8.40, 4.00, 60.14 ppm; 4.59 A increased from 4.32 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + HA MET 113 OK 99 100 100 99 1.9-4.7 9387=76, 3.9/10257=53...(10) H LEU 116 + HA MET 113 OK 74 78 100 95 3.2-5.1 9382=45, 9312/3.6=38...(9) Violated in 0 structures by 0.00 A. Peak 11701 from cnoeabs.peaks (3.44, 4.06, 49.98 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: HB2 TYR 117 + HD3 PRO 118 OK 99 99 100 100 1.5-1.8 4.5=100 HA LEU 42 - HD3 PRO 118 far 0 100 0 - 8.9-9.8 HB3 PHE 45 - HD3 PRO 118 far 0 87 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 11702 from cnoeabs.peaks (3.62, 3.83, 49.98 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 109 - HD2 PRO 118 far 0 100 0 - 10.0-11.4 Violated in 20 structures by 5.67 A. Peak 11703 from cnoeabs.peaks (3.45, 3.83, 49.98 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.96: HB2 TYR 117 + HD2 PRO 118 OK 96 100 100 96 2.2-2.5 4.5=94, ~4751=12...(6) HA LEU 42 - HD2 PRO 118 far 0 100 0 - 7.5-8.2 HB3 PHE 45 - HD2 PRO 118 far 0 95 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 11704 from cnoeabs.peaks (4.76, 3.83, 49.98 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA TYR 117 + HD2 PRO 118 OK 99 99 100 100 3.8-3.8 3.8=100 HA LEU 116 + HD2 PRO 118 OK 59 63 100 94 3.2-3.6 3.9/10292=38, ~11708=36...(7) Violated in 0 structures by 0.00 A. Peak 11705 from cnoeabs.peaks (0.88, 4.06, 49.98 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 80 - HD3 PRO 118 far 0 96 0 - 8.3-9.5 QG1 VAL 53 - HD3 PRO 118 far 0 73 0 - 9.1-10.2 Violated in 20 structures by 1.46 A. Peak 11706 from cnoeabs.peaks (6.85, 4.06, 49.98 ppm; 5.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 11707 from cnoeabs.peaks (8.41, 3.83, 49.98 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + HD2 PRO 118 OK 99 99 100 100 1.4-2.6 4.8=100 H LEU 116 + HD2 PRO 118 OK 50 65 100 77 3.0-5.0 3908/11703=25...(8) Violated in 0 structures by 0.00 A. Peak 11708 from cnoeabs.peaks (8.38, 4.06, 49.98 ppm; 6.19 A): 2 out of 2 assignments used, quality = 0.96: H LEU 116 + HD3 PRO 118 OK 83 100 100 83 4.3-6.1 9380/4.5=35, 7441/3.8=31...(7) H TYR 117 + HD3 PRO 118 OK 76 76 100 100 2.8-3.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 11709 from cnoeabs.peaks (8.29, 1.64, 41.95 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: H GLN 25 + HB3 LEU 26 OK 85 90 100 94 6.3-6.5 4.7/6082=57...(9) H LEU 39 + HB3 LEU 26 OK 80 85 100 94 5.8-6.8 4.3/10905=85, ~8461=22...(6) H LEU 64 + HB3 LEU 64 OK 53 53 100 100 2.1-2.1 3.8=100 H LEU 64 - HB3 LEU 26 far 0 100 0 - 8.3-8.9 H ASP 32 - HB3 LEU 26 far 0 60 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 11710 from cnoeabs.peaks (8.65, 3.34, 49.96 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: H ILE 56 + HD3 PRO 57 OK 100 100 100 100 4.7-4.9 4.7=100 H ILE 56 + HD2 PRO 57 OK 99 99 100 100 4.8-4.8 4.7=100 H LEU 69 - HD2 PRO 57 far 0 80 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 11713 from cnoeabs.peaks (6.92, 4.55, 55.40 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.99: H LEU 29 + HA GLU 28 OK 99 99 100 100 2.8-3.0 3.6=100 HE21 GLN 25 - HA GLU 28 far 0 73 0 - 5.4-9.1 HD2 HIS 14 - HA MET 59 far 0 37 0 - 6.0-16.1 HE21 GLN 22 - HA GLU 28 far 0 89 0 - 8.0-11.0 QD PHE 23 - HA GLU 28 far 0 81 0 - 8.6-10.1 HE21 GLN 25 - HA MET 59 far 0 32 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 11715 from cnoeabs.peaks (0.33, 4.15, 54.47 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LYS 76 OK 100 100 100 100 4.6-5.2 8979/4.1=87, 8994/3.0=87...(14) Violated in 0 structures by 0.00 A. Peak 11716 from cnoeabs.peaks (0.33, 1.86, 31.92 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 91 + HB3 LYS 76 OK 100 100 100 100 2.8-3.7 8979/3.0=95, 8661/3.0=80...(17) QD1 ILE 91 - HB2 LYS 93 far 0 73 0 - 6.1-6.3 QD1 ILE 91 - HB3 LYS 85 far 0 69 0 - 7.3-8.1 QD2 LEU 42 - HB2 LYS 36 far 0 54 0 - 9.4-10.1 QD2 LEU 42 - HB3 LYS 48 far 0 54 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 11717 from cnoeabs.peaks (0.41, 1.53, 24.82 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HG3 LYS 76 OK 99 99 100 100 2.1-2.8 11568=98, 8800/1.8=96...(24) Violated in 0 structures by 0.00 A. Peak 11718 from cnoeabs.peaks (0.41, 1.34, 27.80 ppm; 4.67 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HD3 LYS 76 OK 99 99 100 100 4.0-4.8 11568/3.0=86...(15) Violated in 1 structures by 0.01 A. Peak 11719 from cnoeabs.peaks (0.73, 2.76, 41.80 ppm; 3.68 A): 6 out of 16 assignments used, quality = 0.99: QD1 LEU 87 + HE3 LYS 76 OK 74 79 95 99 1.8-5.0 8662/3.0=47, 8665/3.0=42...(28) QD1 LEU 87 + HE2 LYS 76 OK 72 81 90 99 2.7-4.5 8662/3.0=47, 8665/3.0=42...(28) QD2 LEU 87 + HE3 LYS 76 OK 64 81 80 99 2.9-5.2 ~8665=33, ~8662=30...(29) QD2 LEU 87 + HE2 LYS 76 OK 53 83 65 99 3.5-5.1 ~8665=33, 2.1/8894=32...(29) QD1 LEU 72 + HE2 LYS 76 OK 36 63 95 61 2.5-4.3 8977/8983=15...(12) QD1 LEU 72 + HE3 LYS 76 OK 20 61 55 61 2.4-5.1 8977/8983=12...(16) QG2 VAL 73 - HE3 LYS 76 far 0 66 0 - 5.7-7.8 QG2 VAL 73 - HE2 LYS 76 far 0 68 0 - 6.1-7.6 QD1 LEU 108 - HE2 LYS 76 far 0 89 0 - 7.2-9.1 QD1 LEU 108 - HE3 LYS 76 far 0 87 0 - 7.4-9.0 QD2 LEU 108 - HE2 LYS 114 far 0 97 0 - 8.2-12.0 QD2 LEU 108 - HE2 LYS 76 far 0 100 0 - 8.4-11.0 QD2 LEU 108 - HE3 LYS 76 far 0 99 0 - 8.6-10.9 QG2 VAL 73 - HE2 LYS 114 far 0 63 0 - 9.4-12.8 QD1 ILE 136 - HE2 LYS 114 far 0 60 0 - 9.5-11.8 QD1 LEU 108 - HE2 LYS 114 far 0 83 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 11720 from cnoeabs.peaks (0.33, 2.76, 41.80 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 91 + HE2 LYS 76 OK 99 99 100 100 2.5-4.2 8983=59, 8979/3.9=58...(25) QD1 ILE 91 + HE3 LYS 76 OK 98 98 100 100 2.3-4.3 8979/3.9=58, 8666/3.0=52...(21) QD2 LEU 42 - HB2 ASP 41 far 0 58 0 - 6.0-7.4 HG2 LYS 123 - HB2 ASP 41 far 0 74 0 - 7.2-9.3 QD2 LEU 42 - HE2 LYS 114 far 0 75 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 11721 from cnoeabs.peaks (6.78, 2.76, 41.80 ppm; 5.59 A): 2 out of 5 assignments used, quality = 1.00: H LYS 76 + HE2 LYS 76 OK 97 97 100 100 4.7-5.7 6817/3.0=85, 2295/3.0=84...(35) H LYS 76 + HE3 LYS 76 OK 95 95 100 100 4.5-5.7 6817/3.0=85, 2295/3.0=84...(35) QE TYR 112 - HE3 LYS 76 far 0 99 0 - 8.9-11.4 QE TYR 112 - HE2 LYS 76 far 0 100 0 - 9.4-11.3 QE TYR 112 - HE2 LYS 114 far 0 97 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 11723 from cnoeabs.peaks (3.97, 0.76, 22.25 ppm; 3.37 A): 3 out of 8 assignments used, quality = 0.95: HA3 GLY 94 + QD2 LEU 72 OK 90 96 100 94 1.9-2.0 1.8/9053=53, 9258/2.1=49...(12) HA3 GLY 94 + QD2 LEU 95 OK 35 40 100 88 2.9-3.0 3.5/7119=40, 9056=26...(14) HA LEU 69 + QD2 LEU 95 OK 21 21 100 98 2.6-2.8 9066/2.1=48, 2.9/8466=48...(28) HA LEU 69 - QD2 LEU 72 far 0 60 0 - 4.1-4.4 HA LEU 29 - QD2 LEU 95 far 0 23 0 - 6.5-7.0 HA GLU 75 - QD2 LEU 72 far 0 98 0 - 6.7-6.9 HA LEU 29 - QD2 LEU 72 far 0 65 0 - 8.3-9.0 HA GLU 75 - QD2 LEU 95 far 0 42 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 11724 from cnoeabs.peaks (0.88, 3.14, 57.29 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.98: HB3 LEU 42 + HA LEU 39 OK 90 90 100 100 2.2-2.5 3.8/6304=90, 1.8/825=85...(6) QG1 VAL 53 + HA LEU 39 OK 80 81 100 100 6.5-6.9 11063=99, 9861/822=15 QG2 ILE 56 - HA LEU 39 far 0 85 0 - 8.1-8.9 QD1 LEU 64 - HA LEU 39 far 0 71 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 11725 from cnoeabs.peaks (0.67, -0.23, 40.39 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + HB2 LEU 42 OK 100 100 100 100 4.0-4.7 8122/3.1=100...(10) HB3 LEU 116 + HB2 LEU 42 OK 98 98 100 100 6.2-7.0 8156/3.1=94, ~9392=81...(20) QD2 LEU 66 + HB2 LEU 42 OK 85 100 85 100 4.8-7.6 8405/3.1=100, ~9893=87...(9) Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (4.52, 6.90, 119.39 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HD2 HIS 14 OK 100 100 100 100 3.3-3.4 127=100, 130/133=83 HA ASP 13 - HD2 HIS 14 far 0 70 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (2.90, 6.90, 119.39 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.69: * HB2 HIS 14 + HD2 HIS 14 OK 69 79 100 87 2.8-2.9 133=72, 3.0/127=53 Violated in 0 structures by 0.00 A. Peak 4503 from cnoeabs.peaks (2.97, 6.90, 119.39 ppm; 4.00 A increased from 3.37 A): 1 out of 1 assignment used, quality = 0.79: * HB3 HIS 14 + HD2 HIS 14 OK 79 79 100 100 3.9-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 4504 from cnoeabs.peaks (6.90, 6.90, 119.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 14 + HD2 HIS 14 OK 100 100 - 100 Peak 4508 from cnoeabs.peaks (4.81, 7.06, 125.96 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 4511 from cnoeabs.peaks (7.06, 7.06, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HD1 TRP 17 OK 100 100 - 100 Peak 4517 from cnoeabs.peaks (7.22, 7.22, 119.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HE3 TRP 17 OK 100 100 - 100 HE3 TRP 88 + HE3 TRP 88 OK 30 30 - 100 Peak 4518 from cnoeabs.peaks (6.77, 7.22, 119.63 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 17 + HE3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 QE TYR 112 - HE3 TRP 88 far 0 36 0 - 6.3-7.0 H LYS 76 - HE3 TRP 88 far 0 30 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (7.06, 6.77, 121.48 ppm; 5.04 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ3 TRP 17 far 0 100 0 - 6.7-6.7 Violated in 20 structures by 1.61 A. Peak 4522 from cnoeabs.peaks (7.22, 6.77, 121.48 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 QD TYR 27 - HZ3 TRP 17 far 0 90 0 - 8.6-22.0 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (6.77, 6.77, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ3 TRP 17 OK 100 100 - 100 Peak 4525 from cnoeabs.peaks (7.00, 6.77, 121.48 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 HD2 HIS 10 - HZ3 TRP 17 far 4 87 5 - 3.5-15.4 Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (7.06, 7.28, 114.28 ppm; 4.03 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ2 TRP 17 far 0 100 0 - 5.0-5.0 Violated in 20 structures by 1.01 A. Peak 4528 from cnoeabs.peaks (6.77, 7.28, 114.28 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (7.28, 7.28, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 4530 from cnoeabs.peaks (7.00, 7.28, 114.28 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 HD2 HIS 10 - HZ2 TRP 17 far 0 87 0 - 4.1-12.9 Violated in 0 structures by 0.00 A. Peak 4533 from cnoeabs.peaks (6.77, 7.00, 124.28 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4534 from cnoeabs.peaks (7.28, 7.00, 124.28 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 4540 from cnoeabs.peaks (6.94, 6.94, 131.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QD PHE 23 OK 100 100 - 100 Peak 4541 from cnoeabs.peaks (6.61, 6.94, 131.64 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QD PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (6.88, 6.94, 131.64 ppm; 5.64 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 23 + QD PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 HE21 GLN 25 - QD PHE 23 far 5 96 5 - 3.0-8.3 HE21 GLN 22 - QD PHE 23 lone 0 86 30 1 4.8-8.2 H LEU 29 - QD PHE 23 far 0 62 0 - 7.5-8.6 HD2 HIS 14 - QD PHE 23 far 0 91 0 - 7.7-14.8 HE21 GLN 62 - QD PHE 23 far 0 70 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 4543 from cnoeabs.peaks (6.94, 6.61, 130.73 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 23 + QE PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 H LEU 29 - QE PHE 23 far 0 61 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 4544 from cnoeabs.peaks (6.61, 6.61, 130.73 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + QE PHE 23 OK 99 99 - 100 Peak 4545 from cnoeabs.peaks (6.88, 6.61, 130.73 ppm; 5.52 A): 1 out of 7 assignments used, quality = 0.99: * HZ PHE 23 + QE PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 HE21 GLN 25 - QE PHE 23 far 9 95 10 - 4.3-9.0 HD2 HIS 14 - QE PHE 23 far 4 90 5 - 5.9-12.8 HE21 GLN 22 - QE PHE 23 far 0 85 0 - 6.2-10.1 HE21 GLN 62 - QE PHE 23 far 0 69 0 - 8.5-11.0 H LEU 29 - QE PHE 23 far 0 61 0 - 9.0-10.4 HE21 GLN 111 - QE PHE 23 far 0 99 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 4546 from cnoeabs.peaks (6.94, 6.88, 129.56 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + HZ PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (6.61, 6.88, 129.56 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + HZ PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (6.88, 6.88, 129.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 23 + HZ PHE 23 OK 100 100 - 100 Peak 4550 from cnoeabs.peaks (3.06, 7.20, 132.95 ppm; 6.52 A): 1 out of 4 assignments used, quality = 0.99: * HB2 TYR 27 + QD TYR 27 OK 99 99 100 100 2.3-2.8 2.6=100 HB2 PHE 67 - QD TYR 27 far 13 85 15 - 6.7-8.3 HB3 ASP 65 - QD TYR 27 far 0 85 0 - 8.5-11.8 HB3 ASP 30 - QD TYR 27 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (2.97, 7.20, 132.95 ppm; 5.91 A): 1 out of 3 assignments used, quality = 0.99: * HB3 TYR 27 + QD TYR 27 OK 99 99 100 100 2.3-2.7 2.6=100 HB3 PHE 67 - QD TYR 27 far 0 87 0 - 7.5-8.9 HB2 ASP 30 - QD TYR 27 far 0 97 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (7.20, 7.20, 132.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 27 + QD TYR 27 OK 99 99 - 100 Peak 4553 from cnoeabs.peaks (6.68, 7.20, 132.95 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.98: * QE TYR 27 + QD TYR 27 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 27 far 0 61 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 4554 from cnoeabs.peaks (7.20, 6.68, 118.75 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.97: * QD TYR 27 + QE TYR 27 OK 97 97 100 100 2.2-2.2 2.2=100 H GLU 37 - QE TYR 27 far 0 85 0 - 5.0-6.5 H LYS 36 - QE TYR 27 far 0 92 0 - 5.0-5.8 HE3 TRP 17 - QE TYR 27 far 0 81 0 - 9.7-21.3 Violated in 0 structures by 0.00 A. Peak 4555 from cnoeabs.peaks (6.68, 6.68, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * QE TYR 27 + QE TYR 27 OK 95 95 - 100 Peak 4556 from cnoeabs.peaks (4.17, 6.96, 131.02 ppm; 6.43 A): 2 out of 6 assignments used, quality = 0.99: * HA PHE 38 + QD PHE 38 OK 98 98 100 100 3.2-3.3 3.1=100 HA PHE 67 + QD PHE 38 OK 67 67 100 100 3.0-3.4 2.8/9867=97, ~8397=72...(13) HA GLU 120 - QD PHE 38 far 0 97 0 - 7.6-8.8 HG1 THR 74 - QD PHE 38 far 0 98 0 - 7.8-8.5 HA PHE 43 - QD PHE 38 far 0 56 0 - 8.2-8.6 HB2 SER 44 - QD PHE 38 far 0 95 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 4557 from cnoeabs.peaks (2.73, 6.96, 131.02 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + QD PHE 38 OK 98 98 100 100 2.5-2.6 2.6=100 HB3 TYR 70 + QD PHE 38 OK 96 98 100 98 5.1-5.7 1932/9868=64, 11543=43...(11) HB3 ASP 40 + QD PHE 38 OK 71 76 100 93 6.7-7.1 3.3/8136=76, ~6275=39...(8) HB3 GLU 120 - QD PHE 38 far 0 96 0 - 8.2-11.0 HB3 MET 46 - QD PHE 38 far 0 92 0 - 8.8-10.6 HB3 PHE 43 - QD PHE 38 far 0 91 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 4558 from cnoeabs.peaks (3.32, 6.96, 131.02 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: * HB3 PHE 38 + QD PHE 38 OK 97 97 100 100 2.3-2.3 2.6=100 HD2 ARG 124 - QD PHE 38 far 0 84 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 4559 from cnoeabs.peaks (6.96, 6.96, 131.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QD PHE 38 + QD PHE 38 OK 97 97 - 100 Peak 4560 from cnoeabs.peaks (6.26, 6.96, 131.02 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.97: * QE PHE 38 + QD PHE 38 OK 96 96 100 100 2.2-2.2 2.2=100 QE TYR 119 + QD PHE 38 OK 27 81 100 34 3.1-4.7 4566/3.8=14, ~4676=11...(4) Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (6.22, 6.96, 131.02 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QD PHE 38 OK 98 98 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 35 74 100 48 3.1-4.7 5564/2.2=25, ~4676=13...(4) Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (6.96, 6.26, 131.02 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.92: * QD PHE 38 + QE PHE 38 OK 92 92 100 100 2.2-2.2 2.2=100 QD TYR 112 - QE PHE 38 far 0 51 0 - 6.6-7.2 QD PHE 23 - QE PHE 38 far 0 72 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 4563 from cnoeabs.peaks (6.26, 6.26, 131.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * QE PHE 38 + QE PHE 38 OK 90 90 - 100 Peak 4565 from cnoeabs.peaks (6.96, 6.22, 128.90 ppm; 5.88 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 38 + HZ PHE 38 OK 99 99 100 100 3.8-3.8 3.8=100 QD TYR 112 - HZ PHE 38 poor 18 59 30 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 4566 from cnoeabs.peaks (6.26, 6.22, 128.90 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * QE PHE 38 + HZ PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 119 + HZ PHE 38 OK 65 83 100 78 4.3-5.7 2.2/5676=26...(9) Violated in 0 structures by 0.00 A. Peak 4567 from cnoeabs.peaks (6.22, 6.22, 128.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 38 + HZ PHE 38 OK 99 99 - 100 Peak 4569 from cnoeabs.peaks (2.69, 7.35, 131.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.4 2.7=100 HB3 TYR 115 + QD PHE 43 OK 90 100 100 90 4.3-6.9 9364/10631=51...(6) Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (2.74, 7.35, 131.53 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PHE 43 + QD PHE 43 OK 100 100 100 100 2.6-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 96 99 100 97 4.8-5.7 ~875=68, ~875=55...(9) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 4.9-6.0 ~971=81, ~9187=67...(17) HB2 ASP 41 - QD PHE 43 lone 5 68 95 8 6.6-7.6 9814/10730=5 HB2 ASN 54 - QD PHE 43 far 0 100 0 - 7.6-10.2 HB2 PHE 38 - QD PHE 43 far 0 89 0 - 8.3-8.5 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.7-9.5 HE2 LYS 114 - QD PHE 43 far 0 94 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (7.35, 7.35, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 4572 from cnoeabs.peaks (6.99, 7.35, 131.53 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QD PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 45 - QD PHE 43 far 0 92 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4574 from cnoeabs.peaks (7.35, 6.99, 129.99 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 H ASP 41 - QE PHE 43 far 0 64 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 4575 from cnoeabs.peaks (6.99, 6.99, 129.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 96 96 - 100 Peak 4576 from cnoeabs.peaks (6.71, 6.99, 129.99 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HZ PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 27 - QE PHE 43 lone 9 77 60 19 3.7-6.7 8125/4755=9, 6.6/11216=4...(4) QE TYR 70 - QE PHE 43 far 0 97 0 - 6.5-10.4 QE TYR 70 - HZ PHE 67 far 0 92 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 4578 from cnoeabs.peaks (6.99, 6.71, 127.93 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 43 + HZ PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4579 from cnoeabs.peaks (6.71, 6.71, 127.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 4580 from cnoeabs.peaks (4.22, 7.21, 132.28 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.96: * HA PHE 45 + QD PHE 45 OK 89 89 100 100 2.4-3.3 3.1=100 HA PHE 43 + QD PHE 45 OK 64 70 95 95 4.6-5.9 4.9/10746=44...(9) HA PHE 67 - QD PHE 45 far 0 62 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4581 from cnoeabs.peaks (3.53, 7.21, 132.28 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.82: * HB2 PHE 45 + QD PHE 45 OK 82 82 100 100 2.3-2.4 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 85 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 4582 from cnoeabs.peaks (3.48, 7.21, 132.28 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.87: * HB3 PHE 45 + QD PHE 45 OK 78 78 100 100 2.3-2.7 2.4=100 HA LEU 42 + QD PHE 45 OK 43 46 100 95 2.7-4.1 3.9/8161=61, 918/2.4=34...(10) HB2 TYR 117 - QD PHE 45 far 0 53 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (7.21, 7.21, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: * QD PHE 45 + QD PHE 45 OK 83 83 - 100 Peak 4584 from cnoeabs.peaks (7.12, 7.21, 132.28 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.88: * QE PHE 45 + QD PHE 45 OK 88 88 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 far 0 46 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (7.21, 7.12, 130.89 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.93: * QD PHE 45 + QE PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (7.12, 7.12, 130.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 45 + QE PHE 45 OK 97 97 - 100 Peak 4588 from cnoeabs.peaks (7.01, 7.12, 130.89 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.98: * HZ PHE 45 + QE PHE 45 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 93 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (7.21, 7.01, 129.36 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.96: * QD PHE 45 + HZ PHE 45 OK 96 96 100 100 3.8-3.8 3.8=100 H LYS 36 - HZ PHE 67 far 0 43 0 - 6.9-7.4 H GLU 37 - HZ PHE 67 far 0 62 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 4590 from cnoeabs.peaks (7.12, 7.01, 129.36 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 45 + HZ PHE 45 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 117 - HZ PHE 45 far 0 57 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (7.01, 7.01, 129.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 60 60 - 100 Peak 4592 from cnoeabs.peaks (4.19, 6.82, 131.00 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 67 + QD PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 HA PHE 38 + QD PHE 67 OK 71 71 100 100 4.7-5.3 2.9/8107=99, 3.0/8108=80...(9) HG1 THR 74 - QD PHE 67 far 0 73 0 - 7.7-8.5 HA LEU 64 - QD PHE 67 far 0 76 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 4593 from cnoeabs.peaks (3.04, 6.82, 131.00 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HB2 PHE 67 + QD PHE 67 OK 100 100 100 100 2.3-2.4 2.6=100 HB3 ASP 65 + QD PHE 67 OK 99 100 100 99 3.9-5.6 8445/8415=69...(9) HD3 ARG 35 + QD PHE 67 OK 58 68 100 85 2.1-6.4 4.8/9803=67...(6) HB3 ASP 30 + QD PHE 67 OK 53 68 100 77 3.0-5.3 8450/8414=56...(4) HE2 LYS 34 - QD PHE 67 far 9 94 10 - 6.9-8.9 HE3 LYS 34 - QD PHE 67 lone 1 89 50 2 6.7-8.8 HE3 LYS 36 - QD PHE 67 far 0 65 0 - 7.9-9.9 HE2 LYS 36 - QD PHE 67 far 0 68 0 - 8.6-10.1 HB2 TYR 27 - QD PHE 67 far 0 87 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (2.95, 6.82, 131.00 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PHE 67 + QD PHE 67 OK 100 100 100 100 2.4-2.6 2.6=100 HA VAL 71 + QD PHE 67 OK 83 83 100 100 5.5-6.5 3.2/8524=100, ~8523=51...(9) HB2 ASP 30 + QD PHE 67 OK 27 68 100 40 4.1-5.5 8447/8417=28, 1.8/4593=14 HB3 TYR 27 - QD PHE 67 far 0 89 0 - 8.8-9.5 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (6.82, 6.82, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 4596 from cnoeabs.peaks (7.06, 6.82, 131.00 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + QD PHE 67 OK 94 94 100 100 2.4-3.0 6668=91, 6667/2.6=61...(14) QD TYR 70 - QD PHE 67 far 0 73 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (7.00, 6.82, 131.00 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 - QD PHE 67 far 0 100 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 4598 from cnoeabs.peaks (6.82, 7.06, 131.03 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 4600 from cnoeabs.peaks (7.00, 7.06, 131.03 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 67 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (6.82, 7.00, 129.80 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 67 + HZ PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QD PHE 67 - QE PHE 43 far 0 98 0 - 6.8-7.6 HD22 ASN 54 - QE PHE 43 far 0 87 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (7.06, 7.00, 129.80 ppm; 5.64 A): 1 out of 7 assignments used, quality = 1.00: * QE PHE 67 + HZ PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 70 - QE PHE 43 far 7 70 10 - 6.0-9.0 H MET 68 - HZ PHE 67 far 0 94 0 - 6.4-7.2 QD TYR 70 - HZ PHE 67 far 0 73 0 - 6.6-9.1 QD TYR 70 - HZ PHE 45 far 0 41 0 - 7.7-9.9 H MET 68 - QE PHE 43 far 0 91 0 - 7.8-8.6 QE PHE 67 - QE PHE 43 far 0 98 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (7.00, 7.00, 129.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 QE PHE 43 + QE PHE 43 OK 98 98 - 100 HZ PHE 45 + HZ PHE 45 OK 61 61 - 100 Peak 4604 from cnoeabs.peaks (4.32, 7.08, 133.19 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (3.15, 7.08, 133.19 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + QD TYR 70 OK 100 100 100 100 2.5-2.8 2.6=100 HA LEU 39 - QD TYR 70 far 0 99 0 - 5.7-7.8 HA LEU 79 - QD TYR 70 far 0 73 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 4606 from cnoeabs.peaks (2.73, 7.08, 133.19 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.4 2.6=100 HB3 GLU 120 + QD TYR 70 OK 74 100 100 74 3.0-5.8 ~8486=26, ~4695=24...(10) HB2 PHE 38 + QD TYR 70 OK 67 100 90 74 6.9-7.5 ~5557=32, 1.8/8109=28...(6) HB3 MET 46 - QD TYR 70 far 0 99 0 - 7.6-9.8 HG3 MET 113 - QD TYR 70 far 0 83 0 - 8.2-11.2 HB3 CYS 121 - QD TYR 70 far 0 85 0 - 8.3-10.2 HB3 PHE 43 - QD TYR 70 far 0 89 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (7.08, 7.08, 133.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QD TYR 70 OK 100 100 - 100 Peak 4608 from cnoeabs.peaks (6.70, 7.08, 133.19 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + QD TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 70 far 0 97 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (7.08, 6.70, 117.94 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 67 - QE TYR 70 far 0 73 0 - 6.9-9.3 H MET 68 - QE TYR 70 far 0 96 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (6.70, 6.70, 117.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 4611 from cnoeabs.peaks (4.17, 7.48, 128.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 4612 from cnoeabs.peaks (3.30, 7.48, 128.32 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HD3 ARG 109 - HD1 TRP 88 far 0 99 0 - 5.4-7.8 Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (3.07, 7.48, 128.32 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HE2 LYS 86 - HD1 TRP 88 far 0 99 0 - 6.7-7.5 HE3 LYS 86 - HD1 TRP 88 far 0 98 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 4614 from cnoeabs.peaks (7.48, 7.48, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 4619 from cnoeabs.peaks (7.48, 7.20, 120.15 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HD1 TRP 88 + HE3 TRP 88 OK 100 100 100 100 5.1-5.1 5.1=100 HE22 GLN 25 - HE3 TRP 17 far 0 29 0 - 8.1-19.8 H TYR 70 - HE3 TRP 88 far 0 98 0 - 8.2-8.7 HE22 GLN 62 - HE3 TRP 17 far 0 38 0 - 9.0-17.3 Violated in 0 structures by 0.00 A. Peak 4620 from cnoeabs.peaks (7.20, 7.20, 120.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + HE3 TRP 88 OK 100 100 - 100 HE3 TRP 17 + HE3 TRP 17 OK 30 30 - 100 Peak 4621 from cnoeabs.peaks (6.53, 7.20, 120.15 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 22 - HE3 TRP 17 far 0 23 0 - 6.6-19.5 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (6.53, 6.53, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ3 TRP 88 OK 100 100 - 100 Peak 4628 from cnoeabs.peaks (6.43, 6.53, 121.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ3 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (6.82, 6.82, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ2 TRP 88 + HZ2 TRP 88 OK 99 99 - 100 Peak 4633 from cnoeabs.peaks (6.43, 6.82, 113.40 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: * HH2 TRP 88 + HZ2 TRP 88 OK 99 99 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (6.53, 6.43, 122.14 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (6.82, 6.43, 122.14 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 H LYS 76 - HH2 TRP 88 far 0 60 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 4639 from cnoeabs.peaks (3.96, 7.13, 131.28 ppm; 4.70 A): 2 out of 7 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 95 95 100 100 2.5-3.1 3.7=100 HB3 SER 103 + QD PHE 106 OK 95 95 100 100 2.6-5.2 10145/2.5=81...(16) HA3 GLY 143 - QD PHE 106 far 0 89 0 - 7.0-12.6 HA LYS 48 - QE PHE 45 far 0 74 0 - 7.3-8.6 HA LYS 86 - QD PHE 106 far 0 56 0 - 8.1-9.4 HA2 GLY 143 - QD PHE 106 far 0 58 0 - 8.6-12.6 HD3 PRO 129 - QE PHE 45 far 0 60 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (2.95, 7.13, 131.28 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.96: * HB2 PHE 106 + QD PHE 106 OK 96 96 100 100 2.3-2.4 2.5=100 HE2 LYS 48 - QE PHE 45 far 0 77 0 - 5.5-8.8 HE3 LYS 48 - QE PHE 45 far 0 75 0 - 5.5-9.4 HB2 TYR 115 - QE PHE 45 far 0 77 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (3.12, 7.13, 131.28 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.96: * HB3 PHE 106 + QD PHE 106 OK 96 96 100 100 2.4-2.7 2.5=100 HD2 ARG 109 - QD PHE 106 far 0 91 0 - 5.4-7.6 HD3 ARG 145 - QD PHE 106 far 0 94 0 - 6.0-19.3 HA ALA 105 - QD PHE 106 far 0 86 0 - 6.5-6.7 HD2 ARG 145 - QD PHE 106 far 0 93 0 - 6.5-20.0 HA LEU 39 - QE PHE 45 far 0 58 0 - 8.4-10.1 HB2 TYR 70 - QE PHE 45 far 0 47 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (7.13, 7.13, 131.28 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * QD PHE 106 + QD PHE 106 OK 93 93 - 100 QE PHE 45 + QE PHE 45 OK 73 73 - 100 Peak 4643 from cnoeabs.peaks (7.28, 7.13, 131.28 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.96: * QE PHE 106 + QD PHE 106 OK 96 96 100 100 2.2-2.2 2.2=100 QD TYR 115 - QE PHE 45 far 0 47 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 4645 from cnoeabs.peaks (7.13, 7.28, 131.44 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.98: * QD PHE 106 + QE PHE 106 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4646 from cnoeabs.peaks (7.28, 7.28, 131.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QE PHE 106 OK 100 100 - 100 Peak 4648 from cnoeabs.peaks (7.13, 7.25, 129.68 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.91: * QD PHE 106 + HZ PHE 106 OK 91 91 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (7.28, 7.25, 129.68 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.94: * QE PHE 106 + HZ PHE 106 OK 94 94 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (7.25, 7.25, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 106 + HZ PHE 106 OK 94 94 - 100 Peak 4651 from cnoeabs.peaks (3.91, 6.93, 133.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 3.0-3.3 3.7=100 HA LYS 86 - QD TYR 112 far 0 78 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (3.25, 6.93, 133.83 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 4653 from cnoeabs.peaks (3.41, 6.93, 133.83 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + QD TYR 112 OK 100 100 100 100 2.4-2.6 2.7=100 HA THR 74 - QD TYR 112 far 0 98 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 4654 from cnoeabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 4655 from cnoeabs.peaks (6.80, 6.93, 133.83 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.98: * QE TYR 112 + QD TYR 112 OK 94 94 100 100 2.2-2.2 2.2=100 HZ2 TRP 88 + QD TYR 112 OK 62 63 100 98 3.8-5.0 8620/8719=62...(10) QD PHE 67 - QD TYR 112 far 0 71 0 - 8.4-8.9 H LYS 76 - QD TYR 112 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (6.93, 6.80, 118.25 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.84: * QD TYR 112 + QE TYR 112 OK 84 84 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (6.80, 6.80, 118.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.75: * QE TYR 112 + QE TYR 112 OK 75 75 - 100 Peak 4658 from cnoeabs.peaks (4.50, 7.31, 132.50 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 2.3-3.3 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (2.95, 7.31, 132.50 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 MET 46 - QD TYR 115 far 9 57 15 - 5.0-6.7 HB2 PHE 43 - QD TYR 115 far 0 100 0 - 6.6-8.7 HB3 ASP 16 - QD TYR 115 far 0 99 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (7.16, 7.31, 132.50 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD TYR 115 far 0 97 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (7.31, 7.16, 118.50 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 67 - QE TYR 115 far 0 91 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (7.16, 7.16, 118.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 4665 from cnoeabs.peaks (4.75, 7.15, 132.91 ppm; 6.16 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 117 + QD TYR 117 OK 99 99 100 100 1.9-2.4 3.7=100 HA LEU 116 + QD TYR 117 OK 78 80 100 98 5.9-6.5 3.6/7459=77, 3909/2.7=33...(8) HA SER 127 - QD TYR 117 far 0 57 0 - 8.6-9.7 HA THR 51 - QD TYR 117 far 0 65 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (3.45, 7.15, 132.91 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: * HB2 TYR 117 + QD TYR 117 OK 99 99 100 100 2.3-2.5 2.7=100 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (3.22, 7.15, 132.91 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.98: * HB3 TYR 117 + QD TYR 117 OK 98 98 100 100 2.6-2.8 2.7=100 HG3 MET 46 - QD TYR 117 far 0 97 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (7.15, 7.15, 132.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD TYR 117 + QD TYR 117 OK 98 98 - 100 Peak 4669 from cnoeabs.peaks (6.56, 7.15, 132.91 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: * QE TYR 117 + QD TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (7.15, 6.56, 118.44 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.99: * QD TYR 117 + QE TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 far 0 62 0 - 7.7-8.6 QE TYR 115 - QE TYR 117 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 4672 from cnoeabs.peaks (3.08, 6.32, 132.38 ppm; 6.37 A): 2 out of 2 assignments used, quality = 1.00: * HA TYR 119 + QD TYR 119 OK 100 100 100 100 1.8-2.1 3.7=100 HD3 ARG 49 + QD TYR 119 OK 59 100 100 59 4.9-6.0 10667/4753=59 Violated in 0 structures by 0.00 A. Peak 4673 from cnoeabs.peaks (2.88, 6.32, 132.38 ppm; 6.05 A): 1 out of 2 assignments used, quality = 0.94: * HB2 TYR 119 + QD TYR 119 OK 94 94 100 100 2.3-2.4 2.7=100 HB2 CYS 121 - QD TYR 119 far 0 91 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (2.78, 6.32, 132.38 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 119 + QD TYR 119 OK 100 100 100 100 2.7-2.8 2.7=100 HB3 ASP 41 - QD TYR 119 far 0 88 0 - 6.0-6.7 HB2 ASP 41 - QD TYR 119 far 0 97 0 - 6.2-7.7 HB3 ASP 40 - QD TYR 119 far 0 62 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (6.32, 6.32, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 4676 from cnoeabs.peaks (6.24, 6.32, 132.38 ppm; 3.74 A): 3 out of 3 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 38 + QD TYR 119 OK 59 86 85 81 3.3-4.4 9400/11087=43...(9) QE PHE 38 + QD TYR 119 OK 41 62 100 65 2.8-4.3 8159/8160=16...(11) Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (6.32, 6.24, 117.38 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4678 from cnoeabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 4683 from cnoeabs.peaks (9.97, 7.06, 125.96 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 17 + HD1 TRP 17 OK 93 93 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4684 from cnoeabs.peaks (3.67, 6.77, 121.48 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 12 - HZ3 TRP 17 poor 9 65 40 35 5.7-9.9 ~11254=33 Violated in 16 structures by 1.26 A. Peak 4685 from cnoeabs.peaks (5.00, 7.00, 124.28 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4686 from cnoeabs.peaks (2.17, 6.77, 121.48 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: HB2 GLN 25 - HZ3 TRP 17 far 5 100 5 - 5.5-18.6 Violated in 20 structures by 7.48 A. Peak 4687 from cnoeabs.peaks (9.97, 7.28, 114.28 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 17 + HZ2 TRP 17 OK 98 98 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (9.96, 7.00, 124.28 ppm; 5.85 A): 1 out of 1 assignment used, quality = 0.76: HE1 TRP 17 + HH2 TRP 17 OK 76 76 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (8.54, 7.21, 132.28 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.93: H MET 46 + QD PHE 45 OK 89 89 100 100 2.1-3.1 4.8=100 H LYS 48 + QD PHE 45 OK 38 50 100 76 4.6-5.6 6431/3.1=44...(7) H CYS 121 - QD PHE 45 far 0 87 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (8.78, 7.21, 132.28 ppm; 5.74 A): 2 out of 2 assignments used, quality = 0.92: H PHE 43 + QD PHE 45 OK 80 81 100 99 5.1-6.2 6329/8161=71...(9) H PHE 45 + QD PHE 45 OK 62 62 100 100 3.5-4.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 4691 from cnoeabs.peaks (3.29, 6.82, 131.00 ppm; 5.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 4692 from cnoeabs.peaks (1.73, 7.08, 133.19 ppm; 5.45 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 66 - QD TYR 70 far 0 97 0 - 7.2-9.1 HB2 GLU 81 - QD TYR 70 far 0 100 0 - 9.4-10.7 HB3 GLU 81 - QD TYR 70 far 0 99 0 - 9.8-11.0 Violated in 20 structures by 2.34 A. Peak 4693 from cnoeabs.peaks (0.60, 7.08, 133.19 ppm; 6.47 A increased from 5.75 A): 2 out of 6 assignments used, quality = 0.89: QG1 VAL 71 + QD TYR 70 OK 81 81 100 100 4.7-6.5 ~8505=81, ~8505=80...(12) QD1 LEU 66 + QD TYR 70 OK 42 65 100 64 4.9-6.5 8482/4.4=55, 9898/2.2=14 QD2 LEU 79 - QD TYR 70 lone 2 90 100 2 5.7-7.0 QD2 LEU 64 - QD TYR 70 far 0 63 0 - 7.6-8.6 QD1 LEU 132 - QD TYR 70 far 0 90 0 - 8.4-9.5 QD1 ILE 56 - QD TYR 70 far 0 99 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (3.15, 6.70, 117.94 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.99: HB2 TYR 70 + QE TYR 70 OK 99 99 100 100 4.4-4.5 4.5=100 HA LEU 39 - QE TYR 70 far 0 94 0 - 6.8-9.0 HA VAL 80 - QE TYR 70 far 0 83 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (4.15, 6.70, 117.94 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.71: HG1 THR 74 + QE TYR 70 OK 54 78 100 69 4.4-6.0 8509/4698=52, ~9933=35 HA GLU 120 + QE TYR 70 OK 37 92 100 40 1.9-3.3 ~4606=18, ~5606=18, 4007/4.5=9 HA3 GLY 125 - QE TYR 70 far 5 99 5 - 7.2-9.3 HA PHE 38 - QE TYR 70 far 0 80 0 - 7.5-8.3 HA LEU 126 - QE TYR 70 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (4.26, 7.08, 133.19 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HA3 GLY 78 - QD TYR 70 far 0 81 0 - 5.3-6.9 HA PRO 118 - QD TYR 70 far 0 78 0 - 7.8-8.6 Violated in 20 structures by 1.84 A. Peak 4697 from cnoeabs.peaks (4.38, 7.08, 133.19 ppm; 4.78 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 65 - QD TYR 70 far 0 65 0 - 9.0-10.3 Violated in 20 structures by 5.14 A. Peak 4698 from cnoeabs.peaks (0.58, 6.70, 117.94 ppm; 5.49 A): 1 out of 4 assignments used, quality = 0.63: QG1 VAL 71 + QE TYR 70 OK 63 100 70 90 5.8-8.2 ~8523=37, 8509/8486=37...(5) QD1 LEU 66 - QE TYR 70 poor 13 99 25 52 5.6-8.2 8482/6.3=44, 4693/2.2=13 QD1 LEU 132 - QE TYR 70 far 0 100 0 - 7.4-9.9 QD1 ILE 56 - QE TYR 70 far 0 93 0 - 9.9-12.9 Violated in 20 structures by 1.03 A. Peak 4699 from cnoeabs.peaks (9.53, 7.48, 128.32 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 88 + HD1 TRP 88 OK 96 96 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4700 from cnoeabs.peaks (1.11, 7.48, 128.32 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 105 + HD1 TRP 88 OK 99 99 100 100 1.8-2.3 9210=88, 8922/2.6=62...(13) Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (0.67, 7.48, 128.32 ppm; 6.23 A increased from 5.87 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HD1 TRP 88 OK 100 100 100 100 5.5-6.2 10024/2.6=99, ~8921=88...(14) Violated in 0 structures by 0.00 A. Peak 4702 from cnoeabs.peaks (3.60, 6.82, 113.40 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.85: HA ARG 109 + HZ2 TRP 88 OK 85 85 100 100 1.4-1.9 9267=79, 9268/2.5=65...(23) Violated in 0 structures by 0.00 A. Peak 4703 from cnoeabs.peaks (3.60, 6.43, 122.14 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 109 + HH2 TRP 88 OK 96 96 100 100 2.8-3.4 9268=92, 9267/2.5=86...(18) Violated in 0 structures by 0.00 A. Peak 4704 from cnoeabs.peaks (9.53, 6.82, 113.40 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 88 + HZ2 TRP 88 OK 98 98 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4705 from cnoeabs.peaks (1.33, 6.82, 113.40 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.95: HG LEU 79 + HZ2 TRP 88 OK 81 81 100 100 3.8-4.4 2.1/8720=98, 2.1/8718=77...(19) HG12 ILE 83 + HZ2 TRP 88 OK 74 74 100 100 2.6-3.2 2.1/10039=95...(21) HG LEU 87 - HZ2 TRP 88 far 0 64 0 - 9.1-9.3 HG2 LYS 85 - HZ2 TRP 88 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (0.77, 6.82, 113.40 ppm; 4.08 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 79 + HZ2 TRP 88 OK 97 97 100 100 1.8-2.1 8720=95, 8721/2.5=78...(25) QG2 VAL 73 + HZ2 TRP 88 OK 85 87 100 98 3.8-4.4 8554=64, 8556/2.5=58...(14) QD1 LEU 108 - HZ2 TRP 88 far 0 66 0 - 4.9-5.5 QD1 ILE 136 - HZ2 TRP 88 far 0 89 0 - 5.4-5.9 QG1 VAL 80 - HZ2 TRP 88 far 0 71 0 - 7.1-7.6 QG2 THR 74 - HZ2 TRP 88 far 0 95 0 - 8.3-8.7 QD2 LEU 95 - HZ2 TRP 88 far 0 99 0 - 8.7-9.2 QD1 LEU 72 - HZ2 TRP 88 far 0 90 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (0.76, 6.43, 122.14 ppm; 4.21 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HH2 TRP 88 OK 99 99 100 100 2.0-2.6 8556=99, 8555/2.4=77...(14) QD1 LEU 79 + HH2 TRP 88 OK 83 83 100 100 1.9-2.5 8721=73, 8720/2.5=66...(21) QD1 LEU 108 - HH2 TRP 88 far 9 92 10 - 4.5-5.2 QG2 THR 74 - HH2 TRP 88 far 0 78 0 - 6.9-7.2 QD2 LEU 95 - HH2 TRP 88 far 0 90 0 - 7.0-7.5 QD1 ILE 136 - HH2 TRP 88 far 0 100 0 - 7.1-7.6 QD2 LEU 72 - HH2 TRP 88 far 0 100 0 - 8.4-9.1 QD1 LEU 72 - HH2 TRP 88 far 0 100 0 - 8.7-9.3 QD2 LEU 126 - HH2 TRP 88 far 0 60 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4708 from cnoeabs.peaks (1.13, 6.53, 121.14 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 105 + HZ3 TRP 88 OK 96 96 100 100 6.5-6.9 10208/2.5=92...(9) QG2 THR 92 + HZ3 TRP 88 OK 71 73 100 96 5.1-5.6 10086/2.5=62...(8) HG LEU 64 - HZ3 TRP 88 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 4709 from cnoeabs.peaks (1.84, 6.93, 133.83 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.90: HG LEU 69 + QD TYR 112 OK 90 90 100 100 1.8-2.0 2.1/8457=95, 2.1/8459=94...(18) HB3 MET 68 - QD TYR 112 far 0 83 0 - 7.3-7.6 HB3 LYS 76 - QD TYR 112 far 0 93 0 - 8.3-8.9 HB VAL 80 - QD TYR 112 far 0 68 0 - 8.4-9.1 HB3 LEU 126 - QD TYR 112 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 4710 from cnoeabs.peaks (1.14, 6.93, 133.83 ppm; 4.94 A): 1 out of 6 assignments used, quality = 0.60: QD1 LEU 69 + QD TYR 112 OK 60 60 100 100 3.5-3.6 2.1/8459=96, 2.1/4709=78...(18) HG LEU 64 - QD TYR 112 far 0 100 0 - 6.3-7.1 QG2 THR 92 - QD TYR 112 far 0 89 0 - 6.9-7.3 HB2 LEU 72 - QD TYR 112 far 0 60 0 - 6.9-7.6 HG2 LYS 76 - QD TYR 112 far 0 65 0 - 8.3-8.9 QB ALA 105 - QD TYR 112 far 0 85 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (0.98, 6.93, 133.83 ppm; 4.06 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + QD TYR 112 OK 99 99 100 100 1.9-2.6 9398=91, 9397/2.2=69...(18) QD2 LEU 69 + QD TYR 112 OK 68 68 100 100 1.9-2.8 2.1/8457=79, 8459=55...(14) QD2 LEU 116 + QD TYR 112 OK 32 71 45 100 4.5-4.8 2.1/9398=73, ~9397=44...(17) QD1 LEU 29 - QD TYR 112 far 0 78 0 - 7.3-8.3 HG12 ILE 136 - QD TYR 112 far 0 99 0 - 7.7-8.7 QG2 THR 51 - QD TYR 112 far 0 73 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (0.77, 6.93, 133.83 ppm; 4.33 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD TYR 112 OK 96 96 100 100 2.3-2.9 8553=95, 2.1/8551=78...(21) QD1 LEU 79 + QD TYR 112 OK 92 92 100 100 1.8-2.9 2.1/8717=86, 9978=85...(22) QG2 THR 74 - QD TYR 112 far 0 89 0 - 5.3-5.9 QD2 LEU 95 - QD TYR 112 far 0 96 0 - 5.4-5.7 QD1 LEU 108 - QD TYR 112 far 0 83 0 - 5.6-6.0 QD1 ILE 136 - QD TYR 112 far 0 97 0 - 6.5-7.0 QD2 LEU 72 - QD TYR 112 far 0 100 0 - 7.0-7.5 QD1 LEU 72 - QD TYR 112 far 0 98 0 - 8.0-8.5 QD2 LEU 126 - QD TYR 112 far 0 73 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (0.62, 6.93, 133.83 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + QD TYR 112 OK 100 100 100 100 1.7-2.1 8717=95, 2.1/9978=78...(22) QD2 LEU 64 + QD TYR 112 OK 53 94 60 93 4.5-5.1 8478/8459=69...(5) QD1 LEU 126 - QD TYR 112 far 0 85 0 - 6.5-7.2 QD1 ILE 56 - QD TYR 112 far 0 80 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (8.13, 7.31, 132.50 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + QD TYR 115 OK 100 100 100 100 1.8-2.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (4.63, 7.16, 118.50 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 111 + QE TYR 115 OK 96 96 100 100 2.8-4.0 10179=94, 10178/2.2=84...(15) HG1 THR 110 - QE TYR 115 far 0 96 0 - 7.4-9.1 HA ASP 16 - QE TYR 115 far 0 99 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 4716 from cnoeabs.peaks (3.32, 7.16, 118.50 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.96: HD3 PRO 57 + QE TYR 115 OK 82 82 100 100 1.8-3.1 2.3/4718=99...(16) HD2 PRO 57 + QE TYR 115 OK 75 75 100 100 2.4-4.1 2.3/4718=99...(16) HD3 ARG 109 - QE TYR 115 far 0 91 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (2.76, 7.16, 118.50 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HE2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.0-3.7 1.8/8139=100, 8140=99...(21) HG3 GLN 111 + QE TYR 115 OK 89 90 100 99 3.2-6.0 3.9/10179=91...(5) HB3 PHE 43 + QE TYR 115 OK 20 86 35 67 6.0-8.5 10932/9356=49...(4) HB2 ASN 54 - QE TYR 115 poor 16 93 35 50 5.5-8.5 10932/9356=42, 8243/9832=11 HG3 MET 113 - QE TYR 115 far 9 91 10 - 7.0-9.8 HB3 TYR 119 - QE TYR 115 far 0 86 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (1.75, 7.16, 118.50 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.59: HG2 PRO 57 + QE TYR 115 OK 59 60 100 100 2.5-3.7 2.3/10589=79...(11) HB3 ARG 55 - QE TYR 115 far 12 82 15 - 5.5-6.5 HB3 MET 59 - QE TYR 115 far 0 75 0 - 8.8-10.6 HB2 ARG 49 - QE TYR 115 far 0 93 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 5.14 A): 3 out of 5 assignments used, quality = 1.00: HB2 PRO 57 + QE TYR 115 OK 95 95 100 100 5.0-5.6 1.8/10589=86...(10) HB2 LYS 114 + QE TYR 115 OK 94 94 100 100 2.3-3.2 1.8/10261=89...(30) HB3 LEU 64 + QE TYR 115 OK 27 80 35 97 5.3-7.1 3.1/9884=67, ~9848=49...(11) HB3 LEU 26 - QE TYR 115 far 0 100 0 - 8.3-9.8 HG3 ARG 49 - QE TYR 115 far 0 75 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (1.41, 7.16, 118.50 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 114 + QE TYR 115 OK 99 99 100 100 3.1-4.6 9342=90, 3.0/8140=65...(23) HB3 LYS 114 + QE TYR 115 OK 70 70 100 100 2.3-3.7 1.8/9353=65, 3.6/9342=49...(25) HG LEU 116 - QE TYR 115 far 0 95 0 - 6.0-6.7 HG2 ARG 49 - QE TYR 115 far 0 62 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.36 A): 3 out of 4 assignments used, quality = 0.99: QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 2.4-3.6 2.1/9356=89, 9808=87...(16) HG3 LYS 114 + QE TYR 115 OK 88 93 95 100 4.4-5.1 2.9/9342=61, 3.7/8140=60...(25) QG2 THR 110 + QE TYR 115 OK 28 98 30 96 4.1-6.4 9290/9342=47...(12) HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (0.88, 7.16, 118.50 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.93: QG1 VAL 53 + QE TYR 115 OK 80 80 100 100 1.9-3.6 9835=72, 2.1/9808=71...(18) QG2 ILE 56 + QE TYR 115 OK 63 84 80 93 3.3-4.9 10431=29, 11020/9352=28...(15) QD1 LEU 64 - QE TYR 115 far 0 70 0 - 5.8-6.9 QD1 LEU 97 - QE TYR 115 far 0 100 0 - 8.0-9.5 QG1 VAL 63 - QE TYR 115 far 0 78 0 - 8.3-8.8 HB3 LEU 42 - QE TYR 115 far 0 90 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (0.58, 7.16, 118.50 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 66 + QE TYR 115 OK 100 100 100 100 2.9-4.3 9903=100, 2.1/11522=74...(22) QD1 ILE 56 + QE TYR 115 OK 73 88 90 92 2.8-5.9 3.1/10431=62...(9) QD1 ILE 58 - QE TYR 115 far 0 78 0 - 6.8-7.7 QG2 ILE 58 - QE TYR 115 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (0.46, 7.16, 118.50 ppm; 6.39 A): 1 out of 1 assignment used, quality = 0.86: HG2 LYS 114 + QE TYR 115 OK 86 86 100 100 3.7-5.0 1.8/10265=97...(27) Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (2.38, 7.31, 132.50 ppm; 6.41 A increased from 6.03 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 46 + QD TYR 115 OK 100 100 100 100 5.1-6.8 3.3/8170=99...(13) HB2 GLN 47 - QD TYR 115 far 0 63 0 - 8.0-10.2 HG2 MET 59 - QD TYR 115 far 0 100 0 - 8.7-11.2 HG3 MET 59 - QD TYR 115 far 0 100 0 - 9.5-12.0 Violated in 2 structures by 0.03 A. Peak 4726 from cnoeabs.peaks (1.44, 7.31, 132.50 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 114 + QD TYR 115 OK 100 100 100 100 2.4-3.8 10260=100, 1.8/10258=88...(31) HB3 LEU 66 + QD TYR 115 OK 88 98 90 100 4.2-5.7 3.1/4729=51, ~9903=44...(27) Violated in 0 structures by 0.00 A. Peak 4727 from cnoeabs.peaks (1.04, 7.31, 132.50 ppm; 4.57 A): 4 out of 6 assignments used, quality = 1.00: HG3 LYS 114 + QD TYR 115 OK 89 89 100 100 4.6-5.0 2.9/10260=71...(35) QG2 VAL 53 + QD TYR 115 OK 87 87 100 100 1.9-2.6 2.1/9834=83, 8236=80...(25) QD2 LEU 116 + QD TYR 115 OK 60 60 100 99 3.7-4.8 ~10684=44, ~11096=36...(24) QD2 LEU 69 + QD TYR 115 OK 23 63 60 61 4.7-5.4 8478/9848=28...(9) QG2 THR 110 - QD TYR 115 far 15 100 15 - 4.7-7.0 HB2 LEU 116 - QD TYR 115 far 0 100 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (0.89, 7.31, 132.50 ppm; 4.51 A): 2 out of 7 assignments used, quality = 0.94: QG1 VAL 53 + QD TYR 115 OK 90 90 100 100 2.2-3.7 2.1/8236=91, 9834=85...(25) QG2 ILE 56 + QD TYR 115 OK 41 73 65 85 4.0-5.6 4722/2.2=38, ~9351=26...(11) HB3 LEU 42 - QD TYR 115 far 0 81 0 - 6.3-7.7 HB2 LEU 64 - QD TYR 115 far 0 60 0 - 7.3-8.4 QD2 LEU 29 - QD TYR 115 far 0 71 0 - 8.1-9.3 QD1 LEU 97 - QD TYR 115 far 0 98 0 - 8.3-9.5 QG1 VAL 63 - QD TYR 115 far 0 89 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (0.59, 7.31, 132.50 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.92: QD1 LEU 66 + QD TYR 115 OK 89 89 100 100 1.8-3.3 9898/2.5=65, 9897/2.5=65...(25) QD1 ILE 56 + QD TYR 115 OK 26 100 30 88 3.3-6.4 ~10431=37, 9357/2.2=32...(10) QD2 LEU 79 - QD TYR 115 far 0 68 0 - 6.7-7.4 QD1 LEU 132 - QD TYR 115 far 0 99 0 - 9.2-10.0 QG2 ILE 58 - QD TYR 115 far 0 92 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4730 from cnoeabs.peaks (4.62, 6.56, 118.44 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.89: HA PRO 129 + QE TYR 117 OK 89 89 100 100 2.0-3.1 2.3/9530=83...(11) HG1 THR 110 - QE TYR 117 far 0 86 0 - 9.1-12.0 HA GLN 111 - QE TYR 117 far 0 86 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4731 from cnoeabs.peaks (0.61, 7.15, 132.91 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 79 + QD TYR 117 OK 93 93 100 100 2.1-3.1 8716=93, 9981/2.2=78...(14) QD1 LEU 132 + QD TYR 117 OK 80 80 100 100 3.8-5.0 2.1/9570=82, ~9571=64...(14) QD2 LEU 64 - QD TYR 117 far 0 70 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (0.37, 7.15, 132.91 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.60: QD2 LEU 132 + QD TYR 117 OK 60 60 100 100 2.3-3.2 4734/2.2=81...(15) HG3 LYS 123 - QD TYR 117 far 0 75 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (0.58, 6.56, 118.44 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 132 + QE TYR 117 OK 97 97 100 100 3.2-4.5 2.1/9571=95, 10294=84...(10) QD1 LEU 66 - QE TYR 117 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 4734 from cnoeabs.peaks (0.37, 6.56, 118.44 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.75: QD2 LEU 132 + QE TYR 117 OK 75 75 100 100 1.7-2.5 2.1/4733=75, 4732/2.2=69...(10) Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (3.44, 6.32, 132.38 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 42 + QD TYR 119 OK 98 98 100 100 3.7-4.3 8165=94, 8164/2.2=73...(9) HB3 PHE 45 + QD TYR 119 OK 72 75 100 95 4.3-4.8 2.4/4753=50, ~9818=38...(7) HB2 TYR 117 - QD TYR 119 far 0 96 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 4736 from cnoeabs.peaks (3.46, 6.24, 117.38 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 45 + QE TYR 119 OK 98 100 100 98 2.4-3.0 11227/2.2=63, 11502=57...(6) HA LEU 42 + QE TYR 119 OK 93 94 100 99 2.8-3.6 8165/2.2=79, 8164=71...(7) HB2 TYR 117 - QE TYR 119 far 0 97 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 4737 from cnoeabs.peaks (0.50, 6.32, 132.38 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 42 + QD TYR 119 OK 80 80 100 100 2.5-2.8 9391/11087=73...(20) Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (2.67, 6.24, 117.38 ppm; 5.88 A): 1 out of 3 assignments used, quality = 0.68: HE3 LYS 123 + QE TYR 119 OK 68 68 100 99 3.0-3.8 3.8/9464=75, 3.8/9434=73...(5) HB2 PHE 43 - QE TYR 119 far 0 90 0 - 7.8-8.5 HB3 TYR 115 - QE TYR 119 far 0 83 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 4739 from cnoeabs.peaks (0.65, 6.96, 131.02 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 39 + QD PHE 38 OK 76 76 100 100 2.0-2.4 2.1/8126=93...(23) QD2 LEU 66 + QD PHE 38 OK 58 74 85 92 5.4-6.6 ~11157=45, 11158/2.2=39...(13) QD1 LEU 126 - QD PHE 38 far 0 95 0 - 8.6-9.4 QD2 LEU 64 - QD PHE 38 far 0 88 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (0.97, 6.22, 128.90 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.86: QD1 LEU 116 + HZ PHE 38 OK 86 87 100 99 2.6-3.6 2.1/9400=91, 9396=54...(11) QD1 LEU 29 - HZ PHE 38 far 0 95 0 - 6.1-6.8 HB2 LEU 39 - HZ PHE 38 far 0 98 0 - 7.2-7.9 HG3 ARG 35 - HZ PHE 38 far 0 94 0 - 7.7-11.2 QG2 THR 51 - HZ PHE 38 far 0 93 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (0.30, 6.22, 128.90 ppm; 6.29 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 42 + HZ PHE 38 OK 93 93 100 100 3.4-4.2 10230/9400=92...(11) QD1 ILE 91 - HZ PHE 38 far 0 61 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (2.08, 6.99, 129.99 ppm; 6.40 A): 3 out of 12 assignments used, quality = 1.00: HB2 LEU 26 + QE PHE 43 OK 99 100 100 100 4.2-4.9 ~10883=76, ~10962=66...(11) HA ARG 35 + HZ PHE 67 OK 78 81 100 96 4.1-4.6 9776/2.2=80, 9778/3.8=64...(4) HB VAL 53 + QE PHE 43 OK 77 77 100 100 3.7-5.1 2.1/10632=99...(13) HB3 LYS 36 - QE PHE 43 lone 5 91 30 20 6.6-7.8 8114/4755=16, 10614/5576=3 HG2 PRO 33 - HZ PHE 67 far 0 67 0 - 7.3-8.8 HA ARG 35 - QE PHE 43 far 0 86 0 - 7.6-8.2 HB3 GLN 25 - QE PHE 43 far 0 82 0 - 8.1-9.9 HG2 PRO 118 - QE PHE 43 far 0 96 0 - 8.5-10.5 HG3 PRO 33 - HZ PHE 67 far 0 89 0 - 8.6-10.1 HB2 PRO 52 - QE PHE 43 far 0 79 0 - 9.1-9.7 HD2 ARG 49 - QE PHE 43 far 0 99 0 - 9.5-12.2 HB3 LYS 36 - HZ PHE 67 far 0 86 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.03, 6.99, 129.99 ppm; 4.20 A): 2 out of 5 assignments used, quality = 0.88: QG2 VAL 53 + QE PHE 43 OK 72 72 100 100 3.0-4.0 2.1/10632=81, 9809=62...(16) QD2 LEU 116 + QE PHE 43 OK 57 75 95 80 3.3-4.9 9392/8163=32...(9) QD2 LEU 69 - QE PHE 43 far 0 77 0 - 6.7-7.5 HB2 LEU 116 - QE PHE 43 far 0 99 0 - 7.4-9.2 QD2 LEU 116 - HZ PHE 67 far 0 70 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (0.89, 6.99, 129.99 ppm; 4.24 A): 2 out of 9 assignments used, quality = 0.93: QG1 VAL 53 + QE PHE 43 OK 82 82 100 100 2.6-3.7 2.1/9809=76, 10632=74...(16) HB3 LEU 42 + QE PHE 43 OK 64 88 100 73 3.6-4.4 3.1/8163=50, 6327/6.2=24...(4) QG2 ILE 56 - QE PHE 43 far 4 82 5 - 4.7-5.9 QD2 LEU 29 - QE PHE 43 far 0 59 0 - 6.3-6.9 QD1 LEU 64 - QE PHE 43 far 0 67 0 - 6.7-7.5 QG1 VAL 63 - QE PHE 43 far 0 79 0 - 7.4-8.2 QD2 LEU 29 - HZ PHE 67 far 0 55 0 - 8.1-9.0 HB3 LEU 42 - HZ PHE 67 far 0 83 0 - 9.9-11.8 QD1 LEU 97 - QE PHE 43 far 0 99 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (0.64, 6.99, 129.99 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.54: QD2 LEU 39 + QE PHE 43 OK 54 59 100 91 2.9-3.7 2.1/4755=40, 8130/2.2=33...(14) QD2 LEU 64 - QE PHE 43 far 0 98 0 - 6.3-7.2 QD2 LEU 39 - HZ PHE 67 far 0 55 0 - 6.6-7.0 QD2 LEU 79 - QE PHE 43 far 0 84 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (0.28, 6.99, 129.99 ppm; 5.61 A): 1 out of 2 assignments used, quality = 0.66: QD2 LEU 42 + QE PHE 43 OK 66 67 100 99 1.9-3.1 8163=55, 8405/8394=47...(13) QD2 LEU 42 - HZ PHE 67 far 0 63 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 4747 from cnoeabs.peaks (3.94, 7.48, 128.32 ppm; 6.54 A): 2 out of 3 assignments used, quality = 0.99: HA LYS 86 + HD1 TRP 88 OK 93 98 100 95 3.1-3.6 10011/11147=60...(7) HA PHE 106 + HD1 TRP 88 OK 85 88 100 96 4.5-5.2 9232/8926=71...(6) HB3 SER 103 - HD1 TRP 88 far 0 80 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (1.51, 7.16, 118.50 ppm; 4.82 A increased from 4.54 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 57 + QE TYR 115 OK 100 100 100 100 3.6-4.9 1.8/9352=79...(9) HD3 LYS 114 + QE TYR 115 OK 75 75 100 100 4.2-4.8 1.8/9342=85, 3.0/8140=80...(25) HG2 ARG 55 - QE TYR 115 poor 12 60 20 - 4.8-8.2 Violated in 0 structures by 0.00 A. Peak 4749 from cnoeabs.peaks (0.65, 7.16, 118.50 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 64 + QE TYR 115 OK 86 86 100 100 3.5-4.9 9884=77, 9848/2.2=69...(14) QD2 LEU 66 + QE TYR 115 OK 84 84 100 100 3.1-4.6 2.1/9903=91, 9907=71...(21) QD2 LEU 39 - QE TYR 115 far 0 86 0 - 6.8-7.7 HB3 LEU 116 - QE TYR 115 far 0 60 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 4750 from cnoeabs.peaks (0.66, 7.31, 132.50 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 66 + QD TYR 115 OK 98 98 100 100 1.8-4.2 11522/2.2=72...(32) QD2 LEU 64 + QD TYR 115 OK 51 63 100 81 3.8-4.8 9883=49, 9884/2.2=36...(8) QD2 LEU 39 - QD TYR 115 far 5 99 5 - 5.4-6.5 HB3 LEU 116 - QD TYR 115 far 0 85 0 - 6.6-6.9 QD1 ILE 83 - QD TYR 115 far 0 92 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (2.09, 7.15, 132.91 ppm; 6.39 A): 3 out of 6 assignments used, quality = 0.99: HG2 PRO 118 + QD TYR 117 OK 89 98 100 91 4.0-5.8 ~11703=79, 3.8/9425=32...(4) HB2 PRO 129 + QD TYR 117 OK 87 87 100 100 5.6-6.2 10613/2.2=99, ~10276=91...(13) HD2 ARG 49 + QD TYR 117 OK 20 75 50 54 5.6-9.5 3935/4.6=29, 3927/4.6=25...(4) HB2 GLU 131 - QD TYR 117 far 0 98 0 - 8.4-10.8 HB VAL 73 - QD TYR 117 far 0 65 0 - 8.4-9.2 HG2 GLU 122 - QD TYR 117 far 0 89 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (6.73, 6.32, 132.38 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 70 - QD TYR 119 lone 6 78 100 8 2.7-3.9 ~1948=6 HZ PHE 43 - QD TYR 119 far 0 94 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 4753 from cnoeabs.peaks (7.20, 6.32, 132.38 ppm; 5.79 A): 1 out of 2 assignments used, quality = 0.82: QD PHE 45 + QD TYR 119 OK 82 82 100 100 2.0-3.4 8161/8160=77...(14) H GLU 37 - QD TYR 119 far 0 93 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (0.01, 6.99, 129.99 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 39 + QE PHE 43 OK 95 95 100 100 3.4-4.0 2.1/4745=99, ~8130=77...(20) QD1 LEU 39 - HZ PHE 67 far 0 90 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (1.05, 6.71, 127.93 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.74: QD2 LEU 26 + HZ PHE 43 OK 60 62 100 96 3.9-4.3 8121/8130=55...(9) QG2 VAL 53 + HZ PHE 43 OK 35 99 35 100 4.4-6.0 9809/2.2=87...(14) HG2 ARG 35 - HZ PHE 43 far 0 75 0 - 7.0-10.2 HB2 LEU 116 - HZ PHE 43 far 0 96 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 4757 from cnoeabs.peaks (0.65, 6.71, 127.93 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 39 + HZ PHE 43 OK 90 90 100 100 2.4-3.2 4745/2.2=82, 8130=76...(14) QD2 LEU 66 + HZ PHE 43 OK 88 88 100 100 2.0-3.8 8394/2.2=77, 8395=69...(19) QD2 LEU 64 - HZ PHE 43 far 0 82 0 - 6.9-8.2 HB3 LEU 116 - HZ PHE 43 far 0 65 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 4758 from cnoeabs.peaks (2.37, 7.21, 132.28 ppm; 5.84 A): 2 out of 3 assignments used, quality = 0.92: HG2 MET 46 + QD PHE 45 OK 76 76 100 100 4.7-5.9 1.8/8172=97...(12) HE2 LYS 123 + QD PHE 45 OK 66 68 100 96 4.3-5.0 1.8/10330=82, 10331=75 HB2 GLN 47 - QD PHE 45 far 0 79 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 4759 from cnoeabs.peaks (0.53, 7.21, 132.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: QD1 LEU 42 + QD PHE 45 OK 78 78 100 100 2.4-3.5 10738/2.2=87, 8161=87...(15) Violated in 0 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (4.75, 7.12, 130.89 ppm; 6.16 A): 1 out of 3 assignments used, quality = 0.71: HA LEU 116 + QE PHE 45 OK 71 84 100 85 4.5-6.2 11110/9428=55...(6) HA TYR 117 - QE PHE 45 far 5 98 5 - 6.7-7.5 HA THR 51 - QE PHE 45 far 0 72 0 - 8.5-9.2 Violated in 4 structures by 0.01 A. Peak 4764 from cnoeabs.peaks (6.22, 6.26, 131.02 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.97: * HZ PHE 38 + QE PHE 38 OK 92 92 100 100 2.2-2.2 2.2=100 QE TYR 119 + QE PHE 38 OK 56 67 100 84 3.5-4.7 5561/2.2=27, ~5676=24...(11) Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (4.16, 6.26, 131.02 ppm; 5.68 A): 1 out of 4 assignments used, quality = 0.91: HA PHE 38 + QE PHE 38 OK 91 91 100 100 4.9-5.0 4.7=100 HG1 THR 74 - QE PHE 38 poor 7 90 25 32 6.1-6.8 8507/11641=31 HA GLU 120 - QE PHE 38 lone 2 93 45 5 6.0-7.0 4007/804=2, 792=2 HB2 SER 44 - QE PHE 38 far 0 92 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (0.96, 6.26, 131.02 ppm; 5.07 A): 3 out of 5 assignments used, quality = 0.98: HB2 LEU 39 + QE PHE 38 OK 79 79 100 100 4.7-5.5 3.2/8129=88, ~6260=54...(18) QD1 LEU 29 + QE PHE 38 OK 72 92 100 78 4.6-5.1 8407/8397=32...(8) QD1 LEU 116 + QE PHE 38 OK 60 60 100 100 3.2-4.0 4740/2.2=87, ~9400=77...(19) HG3 ARG 35 - QE PHE 38 far 0 92 0 - 6.0-9.1 QG2 THR 51 - QE PHE 38 far 0 92 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 4767 from cnoeabs.peaks (0.30, 6.26, 131.02 ppm; 6.09 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 42 + QE PHE 38 OK 92 92 100 100 2.5-3.0 8122/8129=93...(19) QD1 ILE 91 - QE PHE 38 far 0 72 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 4768 from cnoeabs.peaks (7.86, 6.90, 119.39 ppm; 4.89 A): 0 out of 1 assignment used, quality = 0.00: H TRP 17 - HD2 HIS 14 far 4 81 5 - 4.9-11.2 Violated in 19 structures by 3.58 A. Peak 4769 from cnoeabs.peaks (2.14, 7.22, 119.63 ppm; 6.59 A increased from 5.86 A): 1 out of 3 assignments used, quality = 0.30: HB VAL 73 + HE3 TRP 88 OK 30 30 100 100 6.4-6.6 ~8555=93, ~9919=80...(7) HB2 GLN 25 - HE3 TRP 17 far 6 60 10 - 6.5-16.5 HG2 GLN 111 - HE3 TRP 88 far 0 37 0 - 9.0-10.2 Violated in 3 structures by 0.00 A. Peak 4770 from cnoeabs.peaks (3.08, 7.22, 119.63 ppm; 6.71 A): 1 out of 4 assignments used, quality = 0.37: HB3 TRP 88 + HE3 TRP 88 OK 37 37 100 100 2.9-4.2 4.2=100 HB2 HIS 10 - HE3 TRP 17 far 4 71 5 - 6.7-16.5 HB3 HIS 10 - HE3 TRP 17 far 0 73 0 - 7.9-17.2 HB2 TYR 27 - HE3 TRP 17 far 0 89 0 - 8.3-21.3 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (6.88, 7.22, 119.63 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 23 - HE3 TRP 17 far 5 100 5 - 3.8-14.6 HD2 HIS 14 - HE3 TRP 17 far 0 89 0 - 5.3-13.1 HE21 GLN 22 - HE3 TRP 17 far 0 83 0 - 8.2-20.3 HE21 GLN 25 - HE3 TRP 17 far 0 95 0 - 8.7-20.4 Violated in 19 structures by 3.12 A. Peak 4773 from cnoeabs.peaks (6.98, 6.98, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 4774 from cnoeabs.peaks (3.04, 6.98, 119.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.98: * HB2 HIS 10 + HD2 HIS 10 OK 98 98 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (4.57, 6.98, 119.60 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4776 from cnoeabs.peaks (7.87, 6.98, 119.60 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4777 from cnoeabs.peaks (3.42, 6.90, 119.39 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4778 from cnoeabs.peaks (7.28, 6.77, 121.48 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.99: HZ2 TRP 17 + HZ3 TRP 17 OK 99 99 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (4.15, 7.20, 120.15 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.76: HA TRP 88 + HE3 TRP 88 OK 76 76 100 100 1.9-2.5 5.1=97, 8991/8993=65...(16) HA LYS 76 - HE3 TRP 88 far 0 100 0 - 9.7-10.3 HA LEU 64 - HE3 TRP 88 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4780 from cnoeabs.peaks (4.73, 7.20, 120.15 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 4781 from cnoeabs.peaks (1.14, 7.20, 120.15 ppm; 5.84 A): 4 out of 7 assignments used, quality = 1.00: QG2 THR 92 + HE3 TRP 88 OK 90 90 100 100 3.7-4.1 7076/9004=76, 10086=71...(15) QB ALA 105 + HE3 TRP 88 OK 83 83 100 100 4.9-5.1 10208=74, 11675/7019=70...(10) QD1 LEU 69 + HE3 TRP 88 OK 61 63 100 97 3.3-3.7 8458/2.5=49...(13) HB2 LEU 72 + HE3 TRP 88 OK 53 63 100 84 5.6-6.2 8971/8998=47...(6) QG2 THR 18 - HE3 TRP 17 poor 16 39 65 61 3.6-7.2 10857/4.8=61 HG2 LYS 76 - HE3 TRP 88 far 0 68 0 - 6.8-7.5 HG LEU 64 - HE3 TRP 88 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4782 from cnoeabs.peaks (0.91, 7.20, 120.15 ppm; 4.92 A): 2 out of 12 assignments used, quality = 0.97: QG2 ILE 91 + HE3 TRP 88 OK 85 85 100 100 2.8-3.2 8998=76, 3.3/8993=75...(17) HB2 LEU 108 + HE3 TRP 88 OK 80 81 100 100 2.9-4.1 3.2/10226=76...(16) QD1 LEU 97 - HE3 TRP 88 poor 13 65 20 - 5.4-6.0 QG1 VAL 63 - HE3 TRP 17 far 4 39 10 - 4.7-11.8 QG2 VAL 63 - HE3 TRP 17 far 0 29 0 - 6.7-14.1 QD1 ILE 101 - HE3 TRP 88 far 0 78 0 - 7.4-8.1 QD2 LEU 29 - HE3 TRP 17 far 0 38 0 - 8.2-17.2 HB2 LEU 64 - HE3 TRP 88 far 0 97 0 - 8.4-9.4 QG2 ILE 101 - HE3 TRP 88 far 0 71 0 - 8.5-9.1 QG1 VAL 53 - HE3 TRP 17 far 0 39 0 - 9.7-17.9 QG2 ILE 136 - HE3 TRP 88 far 0 71 0 - 9.7-10.6 QG2 VAL 80 - HE3 TRP 88 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (0.74, 7.20, 120.15 ppm; 4.74 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + HE3 TRP 88 OK 99 99 100 100 1.8-2.1 2.1/10226=86...(27) QD2 LEU 108 + HE3 TRP 88 OK 97 97 100 100 3.3-4.3 10226=95, 2.1/9914=69...(22) QG2 VAL 73 + HE3 TRP 88 OK 92 92 100 100 3.3-3.5 8970/8998=87...(17) QD1 LEU 72 - HE3 TRP 88 far 0 89 0 - 7.0-7.5 QD2 LEU 72 - HE3 TRP 88 far 0 81 0 - 7.0-7.5 QD1 ILE 136 - HE3 TRP 88 far 0 90 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (4.81, 7.22, 119.63 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 17 + HE3 TRP 17 OK 100 100 100 100 2.0-5.3 4.8=100 Violated in 0 structures by 0.00 A. Peak 4785 from cnoeabs.peaks (7.21, 7.00, 124.28 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 17 + HH2 TRP 17 OK 97 97 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (5.44, 6.68, 118.75 ppm; 6.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4788 from cnoeabs.peaks (4.75, 7.20, 132.95 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 4789 from cnoeabs.peaks (3.86, 6.68, 118.75 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.95: HA LYS 36 + QE TYR 27 OK 95 96 100 100 2.7-4.3 11205=87, 3.0/10813=53...(21) Violated in 0 structures by 0.00 A. Peak 4790 from cnoeabs.peaks (1.59, 6.68, 118.75 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: * HG3 LYS 36 + QE TYR 27 OK 96 96 100 100 3.2-4.8 3.8/4789=91...(26) HB2 LEU 66 - QE TYR 27 far 0 79 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 4791 from cnoeabs.peaks (1.37, 6.68, 118.75 ppm; 5.98 A increased from 5.63 A): 1 out of 2 assignments used, quality = 0.90: HB3 LEU 39 + QE TYR 27 OK 90 97 100 93 4.6-5.8 3.0/4809=59...(6) HB2 ARG 35 - QE TYR 27 far 5 55 10 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 4792 from cnoeabs.peaks (7.81, 7.20, 132.95 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H TYR 27 + QD TYR 27 OK 97 97 100 100 2.7-4.1 4.6=100 H LEU 26 + QD TYR 27 OK 89 90 100 99 4.5-6.2 3.9/6098=84, 290/2.6=44...(16) Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (4.50, 6.94, 131.64 ppm; 5.95 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 14 - QD PHE 23 far 0 90 0 - 8.0-12.6 Violated in 20 structures by 4.26 A. Peak 4794 from cnoeabs.peaks (3.19, 6.94, 131.64 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 55 - QD PHE 23 far 0 100 0 - 5.8-10.2 HD2 ARG 55 - QD PHE 23 far 0 99 0 - 6.6-9.9 Violated in 20 structures by 2.36 A. Peak 4795 from cnoeabs.peaks (2.86, 6.94, 131.64 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 54 - QD PHE 23 far 0 62 0 - 8.6-10.9 Violated in 20 structures by 2.57 A. Peak 4796 from cnoeabs.peaks (0.61, 6.94, 131.64 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.90: QD1 ILE 56 + QD PHE 23 OK 90 90 100 100 2.0-4.0 3.1/10430=88...(14) QD2 LEU 64 - QD PHE 23 far 0 86 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 4797 from cnoeabs.peaks (0.55, 6.94, 131.64 ppm; 6.14 A): 1 out of 3 assignments used, quality = 0.98: QD1 ILE 58 + QD PHE 23 OK 98 99 100 99 4.0-4.9 9813/3.8=88...(6) QG2 ILE 58 - QD PHE 23 poor 9 67 35 40 6.2-7.3 8272/8238=36...(3) QD1 LEU 66 - QD PHE 23 far 0 73 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (0.90, 6.94, 131.64 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: QG1 VAL 63 + QD PHE 23 OK 99 99 100 100 2.0-3.2 10635/2.2=100, 8238=96...(10) QD2 LEU 29 + QD PHE 23 OK 74 94 100 79 4.9-5.5 10537/8097=43...(6) QG2 VAL 63 + QD PHE 23 OK 70 70 100 100 2.1-3.4 2.1/8238=100, ~10635=93...(11) QG1 VAL 53 + QD PHE 23 OK 51 100 100 51 4.7-7.2 9869/4796=22...(7) HB2 LEU 64 - QD PHE 23 far 0 88 0 - 8.7-9.8 QD1 LEU 97 - QD PHE 23 far 0 80 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4799 from cnoeabs.peaks (1.20, 6.94, 131.64 ppm; 6.48 A): 3 out of 3 assignments used, quality = 1.00: HG13 ILE 56 + QD PHE 23 OK 99 100 100 100 4.4-5.5 3.2/10605=93...(5) HG12 ILE 56 + QD PHE 23 OK 99 100 100 100 2.9-5.1 3.2/10605=93...(5) QD1 LEU 26 + QD PHE 23 OK 84 84 100 100 3.8-4.9 2.1/10555=96...(11) Violated in 0 structures by 0.00 A. Peak 4800 from cnoeabs.peaks (4.68, 6.61, 130.73 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HA ARG 55 - QE PHE 23 lone 2 96 100 2 3.7-6.0 HA GLN 62 - QE PHE 23 lone 2 78 95 2 5.7-7.6 HA MET 11 - QE PHE 23 far 0 85 0 - 8.0-18.2 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (0.90, 6.61, 130.73 ppm; 6.53 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 63 + QE PHE 23 OK 98 98 100 100 1.9-3.9 8238/2.2=96, 10635=94...(5) QG2 VAL 63 + QE PHE 23 OK 68 69 100 100 2.0-3.9 2.1/10635=95, ~8238=86...(8) QD2 LEU 29 - QE PHE 23 poor 19 92 100 21 5.9-6.7 4798/2.2=19 QG1 VAL 53 - QE PHE 23 poor 18 99 90 20 4.5-7.4 4798/2.2=13, 11198/2.2=6 HB2 LEU 64 - QE PHE 23 far 0 86 0 - 7.7-9.7 QD1 LEU 97 - QE PHE 23 far 0 78 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 4804 from cnoeabs.peaks (5.41, 6.88, 129.56 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4806 from cnoeabs.peaks (2.25, 6.88, 129.56 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4807 from cnoeabs.peaks (0.88, 6.88, 129.56 ppm; 6.70 A): 2 out of 4 assignments used, quality = 0.96: QG2 ILE 56 + HZ PHE 23 OK 85 86 100 100 3.5-5.6 3.1/11199=92, 11200=74...(5) QG1 VAL 63 + HZ PHE 23 OK 74 75 100 99 3.0-5.5 10635/2.2=68...(11) QG1 VAL 53 - HZ PHE 23 poor 16 77 70 30 5.3-9.2 9869/11199=17...(3) QD1 LEU 64 - HZ PHE 23 far 0 72 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (3.14, 6.68, 118.75 ppm; 6.80 A increased from 6.48 A): 1 out of 1 assignment used, quality = 0.43: HA LEU 39 + QE TYR 27 OK 43 97 45 98 6.5-8.5 3.0/4791=87...(4) Violated in 17 structures by 0.61 A. Peak 4810 from cnoeabs.peaks (6.93, 6.68, 118.75 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 23 - QE TYR 27 far 0 95 0 - 5.7-9.3 H LEU 29 - QE TYR 27 far 0 75 0 - 7.3-7.8 Violated in 20 structures by 2.00 A. Peak 4811 from cnoeabs.peaks (1.58, 6.68, 118.75 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.94: HG3 LYS 36 + QE TYR 27 OK 94 94 100 100 3.2-4.8 3.8/4789=91...(26) HB2 LEU 66 - QE TYR 27 far 0 86 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (0.59, 6.68, 118.75 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 ILE 56 - QE TYR 27 far 0 96 0 - 6.1-8.8 QD1 LEU 66 - QE TYR 27 far 0 85 0 - 9.4-11.7 Violated in 20 structures by 1.26 A. Peak 4813 from cnoeabs.peaks (0.04, 6.70, 117.94 ppm; 6.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 39 - QE TYR 70 far 0 76 0 - 8.3-9.6 Violated in 20 structures by 2.76 A. Peak 4814 from cnoeabs.peaks (4.18, 7.35, 131.53 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: HA PHE 43 + QD PHE 43 OK 94 94 100 100 2.1-2.6 3.1=100 HB3 SER 44 + QD PHE 43 OK 54 71 100 76 5.9-7.2 6353/5.0=33...(5) HB2 SER 44 + QD PHE 43 OK 47 71 100 66 5.6-6.2 6353/5.0=34, ~11500=24...(5) HA PHE 38 - QD PHE 43 far 0 90 0 - 7.8-8.0 HA PHE 67 - QD PHE 43 far 0 98 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (2.16, 7.35, 131.53 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 118 - QD PHE 43 far 0 78 0 - 8.1-9.9 HG LEU 29 - QD PHE 43 far 0 100 0 - 8.7-9.6 HB2 GLN 25 - QD PHE 43 far 0 99 0 - 10.0-12.2 Violated in 20 structures by 1.02 A. Peak 4816 from cnoeabs.peaks (1.03, 7.35, 131.53 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.91: QG2 VAL 53 + QD PHE 43 OK 71 71 100 100 1.8-3.5 ~10632=97, 2.1/10631=95...(20) QD2 LEU 116 + QD PHE 43 OK 71 78 100 90 4.3-5.5 10687/3.8=52...(6) QD2 LEU 69 - QD PHE 43 far 0 80 0 - 8.0-8.9 HB2 LEU 116 - QD PHE 43 far 0 99 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (4.39, 6.71, 127.93 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.46: HA ASP 40 + HZ PHE 43 OK 46 60 100 77 5.0-5.4 875/5.8=31, 8138=30...(7) Violated in 0 structures by 0.00 A. Peak 4818 from cnoeabs.peaks (4.27, 6.99, 129.99 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 95 - HZ PHE 67 far 0 96 0 - 9.1-11.0 HA THR 18 - QE PHE 43 far 0 77 0 - 9.8-16.9 Violated in 20 structures by 3.06 A. Peak 4820 from cnoeabs.peaks (0.56, 6.99, 129.99 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 66 + QE PHE 43 OK 92 92 100 100 3.4-4.6 ~8395=92, 2.1/8394=80...(13) QG1 VAL 71 + HZ PHE 67 OK 75 77 100 98 4.4-5.3 2.1/8525=80, ~8523=55...(4) QD1 ILE 58 - QE PHE 43 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 4821 from cnoeabs.peaks (0.57, 6.71, 127.93 ppm; 6.12 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 66 + HZ PHE 43 OK 99 99 100 100 4.8-5.8 9904/2.2=92, ~8394=83...(9) QD1 ILE 56 + HZ PHE 43 OK 61 62 100 99 3.4-4.2 10911/10883=75...(6) QD1 ILE 58 - HZ PHE 43 far 0 96 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4822 from cnoeabs.peaks (2.06, 7.21, 132.28 ppm; 6.53 A): 3 out of 4 assignments used, quality = 0.98: HD2 ARG 49 + QD PHE 45 OK 84 84 100 100 3.9-5.5 1.8/10667=96...(10) HG2 GLU 122 + QD PHE 45 OK 74 74 100 100 4.3-6.6 ~9445=87, ~9445=84...(13) HG2 PRO 118 + QD PHE 45 OK 55 55 100 100 3.4-5.4 ~9426=85, ~10301=74...(13) HB2 PRO 52 - QD PHE 45 far 0 88 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 4824 from cnoeabs.peaks (1.93, 7.12, 130.89 ppm; 6.52 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 122 + QE PHE 45 OK 97 97 100 100 3.9-4.6 10247=99, 10322/2.2=99...(18) HB2 PRO 118 + QE PHE 45 OK 89 89 100 100 1.9-4.5 1.8/10301=97...(15) Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (2.08, 7.12, 130.89 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.8-3.4 1.8/11550=97...(15) HG2 GLU 122 + QE PHE 45 OK 97 97 100 100 2.5-5.0 3.0/10247=99...(14) HD2 ARG 49 + QE PHE 45 OK 92 92 100 100 3.0-4.7 1.8/9828=100...(13) HB VAL 53 - QE PHE 45 far 0 88 0 - 8.2-11.3 HB2 PRO 52 - QE PHE 45 far 0 59 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 4826 from cnoeabs.peaks (4.15, 7.01, 129.36 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HA PHE 38 - HZ PHE 67 poor 16 53 30 - 6.9-9.0 HA GLU 120 - HZ PHE 45 far 5 98 5 - 7.2-9.1 HG1 THR 74 - HZ PHE 67 far 0 52 0 - 8.9-9.4 Violated in 11 structures by 0.11 A. Peak 4827 from cnoeabs.peaks (3.08, 7.01, 129.36 ppm; 6.47 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 49 + HZ PHE 45 OK 100 100 100 100 2.8-4.1 9828/2.2=100...(13) HA TYR 119 + HZ PHE 45 OK 100 100 100 100 2.9-4.8 9429=100, 9428/2.2=100...(13) HB3 ASP 30 - HZ PHE 67 lone 8 56 100 14 4.3-7.0 8450/4828=12 HE3 LYS 34 - HZ PHE 67 lone 6 43 100 15 3.9-6.4 4.6/11230=13 HE2 LYS 34 - HZ PHE 67 lone 5 36 100 15 4.5-6.7 4.6/11230=13 Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (1.92, 7.01, 129.36 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB2 PRO 118 + HZ PHE 45 OK 100 100 100 100 1.9-3.6 9426/2.2=100, ~10301=84...(18) HB3 GLU 122 + HZ PHE 45 OK 73 73 100 100 3.5-4.8 ~9446=90, 3.0/10323=89...(16) QE MET 68 + HZ PHE 67 OK 58 59 100 99 5.2-6.7 8414/3.8=93, 1991/2.2=46...(8) Violated in 0 structures by 0.00 A. Peak 4829 from cnoeabs.peaks (7.51, 7.08, 133.19 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.71: H TYR 70 + QD TYR 70 OK 71 71 100 100 3.8-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 4830 from cnoeabs.peaks (7.25, 7.13, 131.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.49: QD PHE 45 + QE PHE 45 OK 49 49 100 100 2.2-2.2 2.2=100 ! HZ PHE 106 - QD PHE 106 far 0 95 0 - 3.8-3.8 Violated in 0 structures by 0.00 A. Peak 4831 from cnoeabs.peaks (7.25, 7.28, 131.44 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4833 from cnoeabs.peaks (1.04, 7.28, 131.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 110 + QE PHE 106 OK 95 98 100 97 3.8-5.1 9278=97 HG3 LYS 114 - QE PHE 106 far 0 92 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (0.14, 7.28, 131.44 ppm; 6.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 6002 from nnoeabs.peaks (8.35, 8.35, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + H ASP 13 OK 100 100 - 100 Peak 6003 from nnoeabs.peaks (4.33, 8.35, 119.98 ppm; 2.75 A): 1 out of 1 assignment used, quality = 0.89: * HA PRO 12 + H ASP 13 OK 89 100 95 93 2.2-3.6 75=82, 11052/3.8=17...(9) Violated in 1 structures by 0.04 A. Peak 6004 from nnoeabs.peaks (1.76, 8.35, 119.98 ppm; 4.50 A increased from 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + H ASP 13 OK 100 100 100 100 3.8-4.5 3.9=100 Violated in 1 structures by 0.00 A. Peak 6005 from nnoeabs.peaks (2.22, 8.35, 119.98 ppm; 4.61 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + H ASP 13 OK 100 100 100 100 2.8-4.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 6006 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 5.07 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.84: * HG2 PRO 12 + H ASP 13 OK 84 100 85 99 1.9-5.8 3.8/6003=90, 2.3/6008=53...(6) HG3 PRO 12 - H ASP 13 poor 20 100 20 - 3.5-5.8 HB2 GLN 62 - H ASP 13 far 0 100 0 - 6.7-11.0 Violated in 3 structures by 0.11 A. Peak 6007 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 5.07 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.84: HG2 PRO 12 + H ASP 13 OK 84 100 85 99 1.9-5.8 3.8/6003=90, 2.3/6008=53...(6) ! HG3 PRO 12 - H ASP 13 poor 20 100 20 99 3.5-5.8 3.8/6003=90, 2.3/6008=53...(6) HB2 GLN 62 - H ASP 13 far 0 100 0 - 6.7-11.0 Violated in 3 structures by 0.11 A. Peak 6008 from nnoeabs.peaks (3.58, 8.35, 119.98 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + H ASP 13 OK 100 100 100 100 2.8-5.3 3.6/6003=100...(6) Violated in 0 structures by 0.00 A. Peak 6009 from nnoeabs.peaks (3.65, 8.35, 119.98 ppm; 6.15 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + H ASP 13 OK 100 100 100 100 3.9-5.4 3.6/6003=100...(5) HA LYS 61 + H ASP 13 OK 56 63 90 100 4.4-7.0 ~8005=69, ~8005=69...(8) Violated in 0 structures by 0.00 A. Peak 6010 from nnoeabs.peaks (4.49, 8.35, 119.98 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + H ASP 13 OK 100 100 100 100 2.3-2.9 2.9=100 HA HIS 14 - H ASP 13 far 0 71 0 - 4.5-6.1 Violated in 0 structures by 0.00 A. Peak 6011 from nnoeabs.peaks (2.52, 8.35, 119.98 ppm; 3.40 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASP 13 + H ASP 13 OK 98 100 100 98 2.7-3.3 113=86, 1.8/6012=75...(4) HB2 ASP 16 - H ASP 13 far 0 63 0 - 4.4-12.0 Violated in 0 structures by 0.00 A. Peak 6012 from nnoeabs.peaks (2.68, 8.35, 119.98 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.92: * HB3 ASP 13 + H ASP 13 OK 92 100 100 92 2.1-3.6 1.8/6011=66, 3.8=64...(4) HB3 ASP 16 - H ASP 13 far 0 96 0 - 4.0-11.5 Violated in 1 structures by 0.02 A. Peak 6014 from nnoeabs.peaks (8.14, 8.14, 120.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 14 + H HIS 14 OK 100 100 - 100 Peak 6016 from nnoeabs.peaks (4.49, 8.14, 120.18 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 13 + H HIS 14 OK 100 100 100 100 2.1-3.6 3.6=100 HA HIS 14 + H HIS 14 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6017 from nnoeabs.peaks (2.52, 8.14, 120.18 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + H HIS 14 OK 100 100 100 100 2.0-4.5 4.5=100 HB2 ASP 16 - H HIS 14 far 3 63 5 - 5.0-9.9 Violated in 0 structures by 0.00 A. Peak 6018 from nnoeabs.peaks (2.68, 8.14, 120.18 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + H HIS 14 OK 100 100 100 100 2.6-4.7 4.5=100 HB3 ASP 16 - H HIS 14 far 0 96 0 - 5.6-9.5 Violated in 0 structures by 0.00 A. Peak 6019 from nnoeabs.peaks (4.52, 8.14, 120.18 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: * HA HIS 14 + H HIS 14 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 13 + H HIS 14 OK 71 71 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6020 from nnoeabs.peaks (2.93, 8.14, 120.18 ppm; 6.69 A): 3 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + H HIS 14 OK 100 100 100 100 2.3-4.1 3.9=100 HE3 LYS 61 + H HIS 14 OK 27 99 60 45 4.8-9.2 9858/3.6=44 HE2 LYS 61 + H HIS 14 OK 25 99 55 45 4.1-8.9 9858/3.6=44 Violated in 0 structures by 0.00 A. Peak 6021 from nnoeabs.peaks (2.99, 8.14, 120.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + H HIS 14 OK 100 100 100 100 2.1-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 6024 from nnoeabs.peaks (8.46, 8.46, 108.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 15 + H GLY 15 OK 100 100 - 100 Peak 6030 from nnoeabs.peaks (3.75, 8.46, 108.80 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 * HA2 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 QA GLY 2 - H GLY 15 far 0 100 0 - 9.3-30.6 Violated in 0 structures by 0.00 A. Peak 6031 from nnoeabs.peaks (3.75, 8.46, 108.80 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 QA GLY 2 - H GLY 15 far 0 100 0 - 9.3-30.6 Violated in 0 structures by 0.00 A. Peak 6033 from nnoeabs.peaks (8.10, 8.10, 119.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 16 + H ASP 16 OK 100 100 - 100 Peak 6034 from nnoeabs.peaks (8.46, 8.10, 119.94 ppm; 6.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 15 + H ASP 16 OK 100 100 100 100 2.0-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6035 from nnoeabs.peaks (3.75, 8.10, 119.94 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 15 + H ASP 16 OK 100 100 100 100 2.2-3.6 3.5=100 * HA2 GLY 15 + H ASP 16 OK 100 100 100 100 2.6-3.6 3.5=100 QA GLY 2 - H ASP 16 far 0 100 0 - 8.6-33.2 Violated in 0 structures by 0.00 A. Peak 6036 from nnoeabs.peaks (3.75, 8.10, 119.94 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 15 + H ASP 16 OK 100 100 100 100 2.2-3.6 3.5=100 HA2 GLY 15 + H ASP 16 OK 100 100 100 100 2.6-3.6 3.5=100 QA GLY 2 - H ASP 16 far 0 100 0 - 8.6-33.2 Violated in 0 structures by 0.00 A. Peak 6037 from nnoeabs.peaks (4.62, 8.10, 119.94 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 16 + H ASP 16 OK 100 100 100 100 2.3-2.9 3.0=100 HA HIS 10 - H ASP 16 far 0 96 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 6038 from nnoeabs.peaks (2.55, 8.10, 119.94 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.88: * HB2 ASP 16 + H ASP 16 OK 88 100 100 88 2.1-3.7 4.0=88 HB2 ASP 13 - H ASP 16 far 3 63 5 - 3.6-11.0 Violated in 0 structures by 0.00 A. Peak 6039 from nnoeabs.peaks (2.70, 8.10, 119.94 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + H ASP 16 OK 100 100 100 100 2.3-4.0 4.0=100 HB3 ASP 13 - H ASP 16 far 10 96 10 - 3.8-10.7 Violated in 0 structures by 0.00 A. Peak 6040 from nnoeabs.peaks (7.84, 8.10, 119.94 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 17 + H ASP 16 OK 100 100 100 100 2.1-4.6 4.6=100 H ARG 55 - H ASP 16 far 0 100 0 - 6.5-15.5 H LEU 26 - H ASP 16 far 0 97 0 - 6.7-14.0 H TYR 27 - H ASP 16 far 0 87 0 - 8.9-16.5 Violated in 0 structures by 0.00 A. Peak 6041 from nnoeabs.peaks (7.84, 7.84, 121.56 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 17 + H TRP 17 OK 100 100 - 100 H ALA 135 + H ALA 135 OK 36 36 - 100 H TYR 119 + H TYR 119 OK 28 28 - 100 Peak 6042 from nnoeabs.peaks (8.10, 7.84, 121.56 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 16 + H TRP 17 OK 100 100 100 100 2.1-4.6 4.6=100 H TYR 115 - H TYR 119 far 0 21 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 6043 from nnoeabs.peaks (4.62, 7.84, 121.56 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 16 + H TRP 17 OK 100 100 100 100 2.1-3.4 3.6=100 HA PRO 129 - H ALA 135 far 0 34 0 - 8.0-8.2 HA PRO 129 - H TYR 119 far 0 29 0 - 8.8-10.3 HA ASN 139 - H ALA 135 far 0 24 0 - 9.0-9.3 HA ARG 124 - H TYR 119 far 0 35 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 6044 from nnoeabs.peaks (2.55, 7.84, 121.56 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 16 + H TRP 17 OK 100 100 100 100 2.3-4.7 4.6=100 HB2 ASP 13 - H TRP 17 far 3 63 5 - 5.9-12.6 Violated in 0 structures by 0.00 A. Peak 6045 from nnoeabs.peaks (2.70, 7.84, 121.56 ppm; 5.96 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 16 + H TRP 17 OK 100 100 100 100 2.6-4.6 4.6=100 HB2 ASP 137 + H ALA 135 OK 42 42 100 100 5.6-6.4 4651/3.6=97...(10) HB3 CYS 121 - H TYR 119 poor 11 32 35 - 5.5-7.6 HB3 ASP 13 - H TRP 17 far 10 96 10 - 5.2-11.6 HB3 MET 46 - H TYR 119 poor 5 22 90 24 5.1-6.6 10920/10739=20, 1062/4.3=4 HB2 ASN 84 - H ALA 135 far 0 32 0 - 6.7-7.9 HB3 TYR 115 - H TYR 119 far 0 35 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 6046 from nnoeabs.peaks (4.81, 7.84, 121.56 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 17 + H TRP 17 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASN 54 - H TRP 17 far 0 93 0 - 8.9-18.4 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (3.15, 7.84, 121.56 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TRP 17 + H TRP 17 OK 100 100 100 100 2.3-3.8 4.0=100 HA VAL 80 - H ALA 135 poor 9 31 30 - 4.8-5.1 HD2 ARG 55 - H TRP 17 far 0 65 0 - 6.1-14.8 HB2 TYR 70 - H TYR 119 far 0 35 0 - 8.3-9.0 HA LEU 39 - H TYR 119 far 0 32 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 6048 from nnoeabs.peaks (3.29, 7.84, 121.56 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 17 + H TRP 17 OK 100 100 100 100 3.4-4.0 4.0=100 HD3 ARG 109 - H ALA 135 far 0 37 0 - 6.6-9.1 HD2 ARG 124 - H TYR 119 far 0 34 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 6049 from nnoeabs.peaks (7.05, 7.84, 121.56 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.83: * HD1 TRP 17 + H TRP 17 OK 83 100 100 83 2.1-4.8 5.9=75, 10953/4.6=31 Violated in 0 structures by 0.00 A. Peak 6055 from nnoeabs.peaks (7.05, 9.98, 128.55 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HE1 TRP 17 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 6056 from nnoeabs.peaks (9.98, 9.98, 128.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HE1 TRP 17 OK 100 100 - 100 Peak 6057 from nnoeabs.peaks (7.29, 9.98, 128.55 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HE1 TRP 17 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 6058 from nnoeabs.peaks (6.89, 6.89, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 25 + HE21 GLN 25 OK 100 100 - 100 HE22 GLN 47 + HE22 GLN 47 OK 44 44 - 100 Peak 6059 from nnoeabs.peaks (4.04, 6.89, 111.59 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HE21 GLN 25 OK 100 100 100 100 3.1-5.3 201/1.7=93, 5.5=72...(9) HA LEU 26 - HE21 GLN 25 poor 13 63 20 - 3.2-7.4 HA VAL 63 - HE21 GLN 25 far 4 89 5 - 5.4-9.1 HA LYS 24 - HE21 GLN 25 far 0 89 0 - 7.2-9.7 Violated in 1 structures by 0.02 A. Peak 6060 from nnoeabs.peaks (2.17, 6.89, 111.59 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 4.2-5.3 4.4=100 HG LEU 29 + HE21 GLN 25 OK 39 98 40 100 4.2-7.9 ~8073=79, 2.1/10936=67...(14) HB2 MET 46 - HE22 GLN 47 far 0 26 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (2.10, 6.89, 111.59 ppm; 5.49 A increased from 5.17 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 3.1-5.3 4.4=100 HB3 GLN 62 - HE21 GLN 25 poor 15 65 65 34 3.2-7.7 8343/9836=17...(3) HB2 LEU 26 - HE21 GLN 25 far 4 76 5 - 3.4-9.1 HB VAL 53 - HE22 GLN 47 far 0 51 0 - 7.2-10.7 HB3 LYS 61 - HE21 GLN 25 far 0 78 0 - 8.5-12.5 HD2 ARG 49 - HE22 GLN 47 far 0 30 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (2.38, 6.89, 111.59 ppm; 3.99 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 3.2-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 92 92 100 100 2.1-3.9 3.5=100 HB2 GLN 47 - HE22 GLN 47 poor 14 26 80 69 3.5-4.8 4.6=65, 6402/6.8=7, 6069/1.7=5 HG2 MET 46 - HE22 GLN 47 far 0 51 0 - 7.1-8.5 HG3 MET 59 - HE21 GLN 25 far 0 100 0 - 8.1-14.0 HG2 MET 59 - HE21 GLN 25 far 0 100 0 - 8.5-13.2 HG3 MET 11 - HE21 GLN 25 far 0 97 0 - 9.8-21.4 Violated in 0 structures by 0.00 A. Peak 6063 from nnoeabs.peaks (2.40, 6.89, 111.59 ppm; 3.99 A): 4 out of 10 assignments used, quality = 1.00: * HG3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 2.1-3.9 3.5=100 HG2 GLN 25 + HE21 GLN 25 OK 93 93 100 100 3.2-4.1 3.5=100 HG3 GLN 47 + HE22 GLN 47 OK 31 31 100 100 3.4-4.1 3.5=100 HG2 GLN 47 + HE22 GLN 47 OK 31 31 100 100 3.5-4.1 3.5=100 HG2 MET 68 - HE21 GLN 25 far 0 60 0 - 6.3-10.3 HG2 MET 46 - HE22 GLN 47 far 0 45 0 - 7.1-8.5 HG3 MET 59 - HE21 GLN 25 far 0 93 0 - 8.1-14.0 HG2 MET 59 - HE21 GLN 25 far 0 87 0 - 8.5-13.2 QE MET 46 - HE22 GLN 47 far 0 41 0 - 8.6-9.5 HG3 MET 11 - HE21 GLN 25 far 0 68 0 - 9.8-21.4 Violated in 0 structures by 0.00 A. Peak 6064 from nnoeabs.peaks (7.50, 6.89, 111.59 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 25 + HE21 GLN 25 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 47 + HE22 GLN 47 OK 44 44 100 100 1.7-1.7 1.7=100 HE22 GLN 62 - HE21 GLN 25 lone 0 68 40 0 2.1-7.6 HE ARG 49 - HE22 GLN 47 far 0 50 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 6065 from nnoeabs.peaks (7.50, 7.50, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 25 + HE22 GLN 25 OK 100 100 - 100 HE21 GLN 47 + HE21 GLN 47 OK 44 44 - 100 Peak 6066 from nnoeabs.peaks (4.04, 7.50, 111.59 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.5-4.3 201=100, 6059/1.7=74...(6) HA LEU 26 + HE22 GLN 25 OK 35 63 60 94 3.6-6.0 4.8/201=51...(15) HA LYS 24 - HE22 GLN 25 far 0 89 0 - 6.0-9.1 HA VAL 63 - HE22 GLN 25 far 0 89 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 6067 from nnoeabs.peaks (2.17, 7.50, 111.59 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HE22 GLN 25 OK 100 100 100 100 3.1-5.2 4.4=100 HG LEU 29 + HE22 GLN 25 OK 59 98 60 100 4.0-6.2 2.1/8073=89, ~10936=48...(14) HB2 MET 46 - HE21 GLN 47 far 0 26 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 6068 from nnoeabs.peaks (2.10, 7.50, 111.59 ppm; 4.72 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.4-4.8 4.4=100 HB3 GLN 62 - HE22 GLN 25 poor 7 65 40 28 4.3-7.5 ~11516=9, 6061/1.7=8...(4) HB2 LEU 26 - HE22 GLN 25 far 4 76 5 - 3.5-8.0 HB VAL 53 - HE21 GLN 47 far 0 51 0 - 6.6-10.3 HD2 ARG 49 - HE21 GLN 47 far 0 30 0 - 7.7-11.7 HB3 LYS 61 - HE22 GLN 25 far 0 78 0 - 9.8-12.6 HB3 LYS 36 - HE22 GLN 25 far 0 100 0 - 9.9-14.1 Violated in 1 structures by 0.00 A. Peak 6069 from nnoeabs.peaks (2.38, 7.50, 111.59 ppm; 3.73 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.9-3.9 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 92 92 100 100 2.1-3.4 3.5=100 HB2 GLN 47 - HE21 GLN 47 poor 12 26 80 58 2.0-4.5 4.6=53, 6402/6.8=6, 6062/1.7=5 HG2 MET 46 - HE21 GLN 47 far 0 51 0 - 5.4-8.2 HG3 MET 59 - HE22 GLN 25 far 0 100 0 - 8.1-13.0 HG2 MET 59 - HE22 GLN 25 far 0 100 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 6070 from nnoeabs.peaks (2.40, 7.50, 111.59 ppm; 3.73 A): 4 out of 9 assignments used, quality = 1.00: * HG3 GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.1-3.4 3.5=100 HG2 GLN 25 + HE22 GLN 25 OK 93 93 100 100 2.9-3.9 3.5=100 HG3 GLN 47 + HE21 GLN 47 OK 31 31 100 100 2.1-3.6 3.5=100 HG2 GLN 47 + HE21 GLN 47 OK 31 31 100 100 2.4-3.5 3.5=100 HG2 MET 46 - HE21 GLN 47 far 0 45 0 - 5.4-8.2 HG2 MET 68 - HE22 GLN 25 far 0 60 0 - 6.2-9.6 QE MET 46 - HE21 GLN 47 far 0 41 0 - 7.3-9.1 HG3 MET 59 - HE22 GLN 25 far 0 93 0 - 8.1-13.0 HG2 MET 59 - HE22 GLN 25 far 0 87 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 6071 from nnoeabs.peaks (6.89, 7.50, 111.59 ppm; 2.50 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 47 + HE21 GLN 47 OK 44 44 100 100 1.7-1.7 1.7=100 H LEU 29 - HE22 GLN 25 far 0 89 0 - 3.9-6.7 HE21 GLN 22 - HE22 GLN 25 far 0 99 0 - 5.6-13.7 HZ PHE 23 - HE22 GLN 25 far 0 95 0 - 6.7-11.8 HD2 HIS 14 - HE22 GLN 25 far 0 100 0 - 9.7-20.1 Violated in 0 structures by 0.00 A. Peak 6072 from nnoeabs.peaks (7.83, 7.83, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 26 + H LEU 26 OK 100 100 - 100 H TYR 27 + H TYR 27 OK 72 72 - 100 Peak 6073 from nnoeabs.peaks (4.04, 7.83, 117.77 ppm; 4.18 A): 6 out of 8 assignments used, quality = 1.00: * HA GLN 25 + H LEU 26 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLN 25 + H TYR 27 OK 71 74 100 95 3.8-4.4 11460/3.1=60, 202=47...(14) HA LEU 26 + H LEU 26 OK 63 63 100 100 2.8-2.8 2.9=100 HA LYS 24 + H TYR 27 OK 58 60 100 98 3.3-3.6 11347=69, 11314/3.9=41...(12) HA LYS 24 + H LEU 26 OK 45 89 65 78 4.5-4.9 11347/3.9=35...(9) HA LEU 26 + H TYR 27 OK 39 39 100 100 3.4-3.5 3.6=100 HA VAL 63 - H LEU 26 far 0 89 0 - 7.0-7.8 HA VAL 63 - H TYR 27 far 0 60 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6074 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.29 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + H LEU 26 OK 100 100 100 100 2.1-3.8 4.6=79, 9830/8367=43...(26) HG LEU 29 + H LEU 26 OK 97 98 100 99 4.2-4.8 9769/2.9=69, ~8060=45...(17) HG LEU 29 + H TYR 27 OK 67 70 100 96 3.8-4.4 9769/3.6=60...(13) HB2 GLN 25 + H TYR 27 OK 23 74 35 88 4.5-5.6 2.9/202=32, ~11460=30...(13) Violated in 0 structures by 0.00 A. Peak 6075 from nnoeabs.peaks (2.10, 7.83, 117.77 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: * HB3 GLN 25 + H LEU 26 OK 97 100 100 97 2.1-3.7 4.6=51, 9867/8367=36...(24) HB2 LEU 26 + H LEU 26 OK 76 76 100 100 2.2-2.4 3.9=85, 3.0/6083=58...(17) HB2 LEU 26 + H TYR 27 OK 43 49 100 88 2.7-3.2 4.6=51, 1.8/6082=29...(15) HB3 GLN 25 - H TYR 27 far 0 74 0 - 4.5-5.5 HB3 LYS 36 - H TYR 27 far 0 73 0 - 5.8-7.5 HB3 GLN 62 - H LEU 26 far 0 65 0 - 7.7-9.0 HB3 LYS 36 - H LEU 26 far 0 100 0 - 8.1-9.9 HB3 GLN 62 - H TYR 27 far 0 41 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6076 from nnoeabs.peaks (2.38, 7.83, 117.77 ppm; 5.47 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 25 + H LEU 26 OK 100 100 100 100 3.4-4.6 2.9/218=46, 198/3.6=46...(28) HG3 GLN 25 + H LEU 26 OK 92 92 100 100 3.0-4.4 9775/2.9=48, 2.9/218=46...(30) HG3 GLN 25 + H TYR 27 OK 57 63 95 95 4.8-6.3 9775/3.6=44, 3.9/202=38...(12) HG2 GLN 25 + H TYR 27 OK 34 74 50 92 5.1-6.9 3.9/202=38, 4.9/10895=28...(10) Violated in 0 structures by 0.00 A. Peak 6077 from nnoeabs.peaks (2.40, 7.83, 117.77 ppm; 5.47 A): 4 out of 6 assignments used, quality = 1.00: * HG3 GLN 25 + H LEU 26 OK 100 100 100 100 3.0-4.4 9775/2.9=53, 2.9/218=46...(30) HG2 GLN 25 + H LEU 26 OK 93 93 100 100 3.4-4.6 2.9/218=46, 199/3.6=42...(28) HG3 GLN 25 + H TYR 27 OK 68 74 95 96 4.8-6.3 9775/3.6=49, 3.9/202=38...(12) HG2 GLN 25 + H TYR 27 OK 29 64 50 92 5.1-6.9 3.9/202=38, 4.9/10895=28...(10) HG2 MET 68 - H LEU 26 far 0 60 0 - 9.0-9.7 HG2 MET 68 - H TYR 27 far 0 38 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 6078 from nnoeabs.peaks (6.89, 7.83, 117.77 ppm; 5.48 A): 4 out of 8 assignments used, quality = 0.97: H LEU 29 + H LEU 26 OK 84 89 100 94 5.2-5.7 200/3.6=34, 10850/2.9=34...(11) H LEU 29 + H TYR 27 OK 59 60 100 99 3.9-4.5 6115/3.1=79, ~10838=48...(14) * HE21 GLN 25 + H LEU 26 OK 40 100 40 99 2.7-7.0 6059/3.6=72, 4.4/218=37...(17) HE21 GLN 22 + H TYR 27 OK 29 72 55 74 3.8-7.0 1.7/10985=65, 11206/4.6=24 HE21 GLN 22 - H LEU 26 poor 20 99 20 - 4.1-8.6 HE21 GLN 25 - H TYR 27 far 11 74 15 - 5.2-8.6 HZ PHE 23 - H LEU 26 far 0 95 0 - 6.5-7.8 HZ PHE 23 - H TYR 27 far 0 66 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 6080 from nnoeabs.peaks (4.07, 7.83, 117.77 ppm; 3.61 A): 5 out of 6 assignments used, quality = 1.00: * HA LEU 26 + H LEU 26 OK 100 100 100 100 2.8-2.8 2.9=100 HA LEU 26 + H TYR 27 OK 74 74 100 100 3.4-3.5 3.6=100 HA LYS 24 + H TYR 27 OK 63 68 100 93 3.3-3.6 11347=55, 11314/3.9=34...(12) HA GLN 25 + H LEU 26 OK 63 63 100 100 3.6-3.6 3.6=100 HA GLN 25 + H TYR 27 OK 25 39 85 75 3.8-4.4 11460/3.1=22...(14) HA LYS 24 - H LEU 26 far 0 97 0 - 4.5-4.9 Violated in 0 structures by 0.00 A. Peak 6081 from nnoeabs.peaks (2.07, 7.83, 117.77 ppm; 3.72 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 26 + H LEU 26 OK 100 100 100 100 2.2-2.4 3.9=87, 3.0/6083=59...(18) HB3 GLN 25 + H LEU 26 OK 72 76 100 95 2.1-3.7 4.6=52, 4.0/10895=24...(24) HB2 LEU 26 + H TYR 27 OK 66 74 100 89 2.7-3.2 4.6=52, 1.8/6082=29...(16) HB3 GLN 25 - H TYR 27 far 0 49 0 - 4.5-5.5 HB3 LYS 36 - H TYR 27 far 0 58 0 - 5.8-7.5 HA ARG 35 - H TYR 27 far 0 63 0 - 7.5-9.3 HB3 GLN 62 - H LEU 26 far 0 100 0 - 7.7-9.0 HB3 LYS 36 - H LEU 26 far 0 87 0 - 8.1-9.9 HA ARG 35 - H LEU 26 far 0 92 0 - 8.9-10.6 HB3 GLN 62 - H TYR 27 far 0 74 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6082 from nnoeabs.peaks (1.64, 7.83, 117.77 ppm; 3.70 A increased from 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 26 + H LEU 26 OK 100 100 100 100 3.5-3.6 3.9=86, 3.0/6083=59...(16) HB3 LEU 26 + H TYR 27 OK 66 74 100 88 3.5-3.8 4.6=51, 3.1/275=24...(14) HD2 LYS 24 - H TYR 27 far 4 72 5 - 4.2-6.5 HD2 LYS 24 - H LEU 26 far 0 99 0 - 5.1-7.9 HB3 LEU 64 - H LEU 26 far 0 85 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6083 from nnoeabs.peaks (1.69, 7.83, 117.77 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 26 + H LEU 26 OK 99 100 100 99 2.7-3.1 2.1/6084=53, 2.1/6085=35...(16) HG LEU 26 - H TYR 27 far 0 74 0 - 4.8-5.1 HB2 LEU 95 - H LEU 26 far 0 76 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (1.18, 7.83, 117.77 ppm; 4.17 A increased from 3.92 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 26 + H LEU 26 OK 100 100 100 100 4.1-4.2 2.1/6083=84, 268/2.9=72...(15) QD1 LEU 26 - H TYR 27 far 0 74 0 - 4.8-5.1 HG12 ILE 56 - H LEU 26 far 0 78 0 - 5.6-7.1 HG13 ILE 56 - H LEU 26 far 0 81 0 - 6.4-7.4 HG12 ILE 56 - H TYR 27 far 0 51 0 - 7.6-9.2 HG13 ILE 56 - H TYR 27 far 0 53 0 - 8.3-9.4 Violated in 2 structures by 0.00 A. Peak 6085 from nnoeabs.peaks (1.08, 7.83, 117.77 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + H LEU 26 OK 100 100 100 100 2.0-3.2 2.1/6083=77, 2.1/6084=64...(20) QD2 LEU 26 + H TYR 27 OK 71 74 100 96 4.2-4.5 276/3.6=53, 275=42...(17) HG2 ARG 35 - H TYR 27 far 0 73 0 - 5.1-7.6 HG2 ARG 35 - H LEU 26 far 0 100 0 - 6.9-9.6 QG2 VAL 53 - H LEU 26 far 0 81 0 - 8.9-10.5 QG2 VAL 53 - H TYR 27 far 0 53 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 6086 from nnoeabs.peaks (7.82, 7.83, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H LEU 26 + H LEU 26 OK 99 99 - 100 H TYR 27 + H TYR 27 OK 74 74 - 100 Reference assignment not found: H TYR 27 - H LEU 26 Peak 6087 from nnoeabs.peaks (7.82, 7.82, 117.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TYR 27 + H TYR 27 OK 100 100 - 100 H LEU 26 + H LEU 26 OK 72 72 - 100 Peak 6088 from nnoeabs.peaks (7.83, 7.82, 117.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H TYR 27 + H TYR 27 OK 99 99 - 100 H LEU 26 + H LEU 26 OK 74 74 - 100 Reference assignment not found: H LEU 26 - H TYR 27 Peak 6089 from nnoeabs.peaks (4.07, 7.82, 117.34 ppm; 3.78 A): 5 out of 6 assignments used, quality = 1.00: * HA LEU 26 + H TYR 27 OK 100 100 100 100 3.4-3.5 3.6=100 HA LYS 24 + H TYR 27 OK 91 97 100 94 3.3-3.6 11347=58, 11314/6096=39...(12) HA LEU 26 + H LEU 26 OK 74 74 100 100 2.8-2.8 2.9=100 HA GLN 25 + H TYR 27 OK 47 63 100 75 3.8-4.4 11460/3.1=24, 202=21...(14) HA GLN 25 + H LEU 26 OK 39 39 100 100 3.6-3.6 3.6=100 HA LYS 24 - H LEU 26 far 0 68 0 - 4.5-4.9 Violated in 0 structures by 0.00 A. Peak 6090 from nnoeabs.peaks (2.07, 7.82, 117.34 ppm; 3.86 A): 3 out of 10 assignments used, quality = 0.99: * HB2 LEU 26 + H TYR 27 OK 93 100 100 93 2.7-3.2 4.6=58, 1.8/6091=39...(15) HB2 LEU 26 + H LEU 26 OK 74 74 100 100 2.2-2.4 3.9=98, 3.0/6092=36...(18) HB3 GLN 25 + H LEU 26 OK 47 49 100 95 2.1-3.7 4.6=58, 9829/8367=22...(24) HB3 GLN 25 - H TYR 27 far 0 76 0 - 4.5-5.5 HB3 LYS 36 - H TYR 27 far 0 87 0 - 5.8-7.5 HA ARG 35 - H TYR 27 far 0 92 0 - 7.5-9.3 HB3 GLN 62 - H LEU 26 far 0 74 0 - 7.7-9.0 HB3 LYS 36 - H LEU 26 far 0 58 0 - 8.1-9.9 HA ARG 35 - H LEU 26 far 0 63 0 - 8.9-10.6 HB3 GLN 62 - H TYR 27 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.64, 7.82, 117.34 ppm; 4.05 A): 2 out of 5 assignments used, quality = 0.99: * HB3 LEU 26 + H TYR 27 OK 95 100 100 95 3.5-3.8 4.6=67, 1.8/6090=35...(14) HB3 LEU 26 + H LEU 26 OK 74 74 100 100 3.5-3.6 3.9=100 HD2 LYS 24 - H TYR 27 far 10 99 10 - 4.2-6.5 HD2 LYS 24 - H LEU 26 far 0 72 0 - 5.1-7.9 HB3 LEU 64 - H LEU 26 far 0 56 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (1.69, 7.82, 117.34 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.83: HG LEU 26 + H LEU 26 OK 74 74 100 100 2.7-3.1 5.3=50, ~268=42, ~240=42...(16) * HG LEU 26 + H TYR 27 OK 32 100 35 92 4.8-5.1 2.1/282=37, 3.0/6091=36...(12) HB2 LEU 95 - H LEU 26 far 0 49 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 6093 from nnoeabs.peaks (1.18, 7.82, 117.34 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 26 + H TYR 27 OK 100 100 100 100 4.8-5.1 268/3.6=86, 274=50...(15) QD1 LEU 26 + H LEU 26 OK 74 74 100 100 4.1-4.2 4.8=100 HG12 ILE 56 - H LEU 26 far 5 51 10 - 5.6-7.1 HG13 ILE 56 - H LEU 26 far 0 53 0 - 6.4-7.4 HG12 ILE 56 - H TYR 27 far 0 78 0 - 7.6-9.2 HG13 ILE 56 - H TYR 27 far 0 81 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 6094 from nnoeabs.peaks (1.08, 7.82, 117.34 ppm; 5.13 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + H TYR 27 OK 100 100 100 100 4.2-4.5 276/3.6=82, 282=50...(18) QD2 LEU 26 + H LEU 26 OK 74 74 100 100 2.0-3.2 5.0=100 HG2 ARG 35 + H TYR 27 OK 26 100 30 86 5.1-7.6 8044/3.0=45...(11) HG2 ARG 35 - H LEU 26 far 0 73 0 - 6.9-9.6 QG2 VAL 53 - H LEU 26 far 0 53 0 - 8.9-10.5 QG2 VAL 53 - H TYR 27 far 0 81 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 6095 from nnoeabs.peaks (3.79, 7.82, 117.34 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 27 + H TYR 27 OK 100 100 100 100 2.9-2.9 3.0=100 HA TYR 27 - H LEU 26 far 0 74 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 6096 from nnoeabs.peaks (3.06, 7.82, 117.34 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: * HB2 TYR 27 + H TYR 27 OK 100 100 100 100 2.1-2.9 3.9=96, 2.6/6098=52...(12) HB2 TYR 27 - H LEU 26 far 0 74 0 - 4.6-5.4 HB3 ASP 65 - H LEU 26 far 0 58 0 - 6.7-8.8 HB3 ASP 65 - H TYR 27 far 0 87 0 - 7.5-10.0 HB2 PHE 67 - H TYR 27 far 0 87 0 - 7.5-8.1 HB2 PHE 67 - H LEU 26 far 0 58 0 - 7.9-8.7 HB3 ASP 30 - H TYR 27 far 0 99 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 6097 from nnoeabs.peaks (2.97, 7.82, 117.34 ppm; 4.04 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TYR 27 + H TYR 27 OK 100 100 100 100 2.4-3.5 3.9=100 HB3 TYR 27 - H LEU 26 far 0 74 0 - 4.7-6.3 HB3 PHE 67 - H TYR 27 far 0 89 0 - 7.5-8.3 HB3 PHE 67 - H LEU 26 far 0 60 0 - 7.5-8.4 HB2 ASP 30 - H TYR 27 far 0 98 0 - 9.0-10.8 HB3 HIS 14 - H LEU 26 far 0 53 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (7.20, 7.82, 117.34 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.98: * QD TYR 27 + H TYR 27 OK 98 100 100 98 2.7-4.1 4.6=71, 2.6/6096=70...(11) QD TYR 27 - H LEU 26 poor 15 74 30 68 4.5-6.2 2.6/290=24, 5.0/6100=14...(15) H LYS 36 - H TYR 27 far 0 92 0 - 6.6-8.6 HE3 TRP 17 - H LEU 26 far 0 64 0 - 7.0-18.4 HE3 TRP 17 - H TYR 27 far 0 93 0 - 8.0-20.4 H GLU 37 - H TYR 27 far 0 96 0 - 8.5-10.1 H LYS 36 - H LEU 26 far 0 63 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 6100 from nnoeabs.peaks (7.70, 7.82, 117.34 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 28 + H TYR 27 OK 100 100 100 100 2.3-2.5 3.1=100 H GLU 28 + H LEU 26 OK 56 74 100 76 3.9-4.1 11460/3.6=47...(9) Violated in 0 structures by 0.00 A. Peak 6101 from nnoeabs.peaks (7.70, 7.70, 113.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H GLU 28 OK 100 100 - 100 Peak 6102 from nnoeabs.peaks (7.82, 7.70, 113.85 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 27 + H GLU 28 OK 100 100 100 100 2.3-2.5 3.1=100 H LEU 26 - H GLU 28 far 0 99 0 - 3.9-4.1 Violated in 0 structures by 0.00 A. Peak 6103 from nnoeabs.peaks (3.79, 7.70, 113.85 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + H GLU 28 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6104 from nnoeabs.peaks (3.06, 7.70, 113.85 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: * HB2 TYR 27 + H GLU 28 OK 99 100 100 99 3.2-3.5 4.7=84, 6096/3.1=70...(10) HB3 ASP 65 - H GLU 28 far 0 87 0 - 6.7-9.6 HB2 PHE 67 - H GLU 28 far 0 87 0 - 7.5-8.4 HB3 ASP 30 - H GLU 28 far 0 99 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 6105 from nnoeabs.peaks (2.97, 7.70, 113.85 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + H GLU 28 OK 100 100 100 100 3.5-3.9 4.7=100 HB3 PHE 67 - H GLU 28 far 0 89 0 - 7.1-7.9 HB2 ASP 30 - H GLU 28 far 0 98 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 6108 from nnoeabs.peaks (4.55, 7.70, 113.85 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + H GLU 28 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6109 from nnoeabs.peaks (2.22, 7.70, 113.85 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.7 311=100, 1.8/6110=79...(18) HG2 GLU 28 + H GLU 28 OK 100 100 100 100 3.5-4.0 325=83, 1.8/6112=71...(13) Violated in 0 structures by 0.00 A. Peak 6110 from nnoeabs.peaks (1.86, 7.70, 113.85 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.7 318=90, 1.8/311=70...(18) HB2 LYS 36 - H GLU 28 far 0 90 0 - 6.2-7.7 Violated in 1 structures by 0.00 A. Peak 6111 from nnoeabs.peaks (2.22, 7.70, 113.85 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + H GLU 28 OK 100 100 100 100 3.5-4.0 325=83, 1.8/6112=71...(13) HB2 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.7 311=100, 1.8/6110=79...(18) Violated in 0 structures by 0.00 A. Peak 6112 from nnoeabs.peaks (2.45, 7.70, 113.85 ppm; 3.98 A increased from 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + H GLU 28 OK 100 100 100 100 3.1-3.8 332=96, 1.8/325=73...(17) HB2 ASP 65 - H GLU 28 far 0 87 0 - 7.1-9.1 HG2 MET 68 - H GLU 28 far 0 73 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 6113 from nnoeabs.peaks (6.91, 7.70, 113.85 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + H GLU 28 OK 100 100 100 100 2.4-2.7 6115=94, 4.3/6110=33...(18) HE21 GLN 25 - H GLU 28 far 0 89 0 - 4.4-7.6 QD PHE 23 - H GLU 28 far 0 63 0 - 5.9-7.4 HE21 GLN 22 - H GLU 28 far 0 97 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 6114 from nnoeabs.peaks (6.91, 6.91, 119.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + H LEU 29 OK 100 100 - 100 Peak 6115 from nnoeabs.peaks (7.70, 6.91, 119.95 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H LEU 29 OK 100 100 100 100 2.4-2.7 6113=100, 6110/4.3=35...(18) Violated in 0 structures by 0.00 A. Peak 6116 from nnoeabs.peaks (4.55, 6.91, 119.95 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + H LEU 29 OK 100 100 100 100 2.8-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 6117 from nnoeabs.peaks (2.22, 6.91, 119.95 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 28 + H LEU 29 OK 100 100 100 100 4.1-4.5 4.3=100 HG2 GLU 28 + H LEU 29 OK 100 100 100 100 4.8-4.9 326/3.6=85, 325/6113=75...(6) HG2 GLU 37 - H LEU 29 far 0 90 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 6118 from nnoeabs.peaks (1.86, 6.91, 119.95 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + H LEU 29 OK 100 100 100 100 4.0-4.4 4.3=100 HB2 LYS 36 - H LEU 29 far 0 90 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 6119 from nnoeabs.peaks (2.22, 6.91, 119.95 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 28 + H LEU 29 OK 100 100 100 100 4.1-4.5 4.3=100 * HG2 GLU 28 + H LEU 29 OK 100 100 100 100 4.8-4.9 326/3.6=84, 325/6113=74...(6) HG2 GLU 37 - H LEU 29 far 0 95 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 6120 from nnoeabs.peaks (2.45, 6.91, 119.95 ppm; 5.60 A increased from 5.27 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + H LEU 29 OK 100 100 100 100 5.2-5.6 309/3.6=93, 10854=90...(8) HG2 MET 68 + H LEU 29 OK 57 73 85 91 5.8-6.4 10847/3.0=63...(10) HB2 ASP 65 - H LEU 29 far 9 87 10 - 5.3-7.5 Violated in 0 structures by 0.00 A. Peak 6121 from nnoeabs.peaks (3.94, 6.91, 119.95 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + H LEU 29 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6122 from nnoeabs.peaks (1.52, 6.91, 119.95 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + H LEU 29 OK 100 100 100 100 2.4-3.6 4.0=70, 1.8/355=62...(18) HG2 LYS 34 - H LEU 29 far 0 71 0 - 9.7-11.3 Violated in 4 structures by 0.00 A. Peak 6123 from nnoeabs.peaks (1.49, 6.91, 119.95 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + H LEU 29 OK 100 100 100 100 2.4-3.6 355=76, 3.0/6124=59...(18) HG2 LYS 34 - H LEU 29 far 0 96 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6124 from nnoeabs.peaks (2.16, 6.91, 119.95 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + H LEU 29 OK 100 100 100 100 2.2-2.5 363=93, 2.1/6125=64...(20) HB2 GLN 25 - H LEU 29 far 0 98 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 6125 from nnoeabs.peaks (0.91, 6.91, 119.95 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + H LEU 29 OK 100 100 100 100 2.8-3.3 371=74, 372/3.0=72...(23) QG2 VAL 63 - H LEU 29 far 0 96 0 - 6.4-7.0 QG1 VAL 63 - H LEU 29 far 0 99 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 6126 from nnoeabs.peaks (0.96, 6.91, 119.95 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + H LEU 29 OK 100 100 100 100 3.6-3.9 379=88, 2.1/6124=80...(23) HG3 ARG 35 + H LEU 29 OK 44 100 65 68 2.3-5.6 6135/6129=19...(9) HB2 LEU 39 - H LEU 29 far 0 85 0 - 7.2-8.1 QD1 LEU 116 - H LEU 29 far 0 63 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 6127 from nnoeabs.peaks (7.31, 6.91, 119.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + H LEU 29 OK 100 100 100 100 2.6-3.0 6129=100, 6131/6122=46...(13) H ARG 35 - H LEU 29 far 0 100 0 - 6.2-7.7 H PHE 67 - H LEU 29 far 0 89 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 6128 from nnoeabs.peaks (7.31, 7.31, 109.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 30 + H ASP 30 OK 100 100 - 100 Peak 6129 from nnoeabs.peaks (6.91, 7.31, 109.04 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 29 + H ASP 30 OK 98 100 100 98 2.6-3.0 6127=78, 6122/6131=39...(13) HE21 GLN 25 - H ASP 30 far 0 89 0 - 5.7-9.9 Violated in 0 structures by 0.00 A. Peak 6130 from nnoeabs.peaks (3.94, 7.31, 109.04 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + H ASP 30 OK 100 100 100 100 3.6-3.6 3.6=100 HA3 GLY 94 - H ASP 30 far 0 92 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 6131 from nnoeabs.peaks (1.52, 7.31, 109.04 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.97: * HB2 LEU 29 + H ASP 30 OK 97 100 100 97 2.2-3.5 4.2=71, 6122/6129=55...(11) HG2 LYS 34 - H ASP 30 far 0 71 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 6132 from nnoeabs.peaks (1.49, 7.31, 109.04 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.97: * HB3 LEU 29 + H ASP 30 OK 97 100 100 97 2.2-3.4 4.2=72, 6123/6129=55...(9) HG2 LYS 34 - H ASP 30 far 0 96 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 6133 from nnoeabs.peaks (2.16, 7.31, 109.04 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + H ASP 30 OK 100 100 100 100 4.0-4.4 3.0/6131=92, 3.0/6132=92...(10) HB2 GLN 25 - H ASP 30 far 0 98 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6134 from nnoeabs.peaks (0.91, 7.31, 109.04 ppm; 4.73 A increased from 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + H ASP 30 OK 100 100 100 100 4.4-4.6 4.8=97, 372/3.6=90...(14) QG2 VAL 63 - H ASP 30 far 0 96 0 - 8.3-8.8 QG1 VAL 63 - H ASP 30 far 0 99 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 6135 from nnoeabs.peaks (0.96, 7.31, 109.04 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + H ASP 30 OK 100 100 100 100 4.1-4.5 3.1/6131=68, 3.1/6132=68...(17) HG3 ARG 35 + H ASP 30 OK 65 100 85 77 2.7-5.1 2.9/593=26, 2.9/602=24...(10) HB2 LEU 39 - H ASP 30 far 0 85 0 - 8.4-9.8 QD1 LEU 116 - H ASP 30 far 0 63 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 6136 from nnoeabs.peaks (4.39, 7.31, 109.04 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 30 + H ASP 30 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 33 - H ASP 30 far 0 78 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 6137 from nnoeabs.peaks (2.98, 7.31, 109.04 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 30 + H ASP 30 OK 100 100 100 100 2.6-3.8 3.8=100 HB3 PHE 67 - H ASP 30 far 0 68 0 - 4.7-5.6 HB3 TYR 27 - H ASP 30 far 0 98 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 6138 from nnoeabs.peaks (3.07, 7.31, 109.04 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 30 + H ASP 30 OK 100 100 100 100 2.7-3.2 3.8=100 HB3 ASP 65 - H ASP 30 far 0 68 0 - 5.4-8.1 HB2 PHE 67 - H ASP 30 far 0 68 0 - 5.6-6.8 HB2 TYR 27 - H ASP 30 far 0 99 0 - 7.5-8.2 HE2 LYS 34 - H ASP 30 far 0 95 0 - 9.7-11.5 HE3 LYS 34 - H ASP 30 far 0 98 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 6139 from nnoeabs.peaks (8.40, 7.31, 109.04 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + H ASP 30 OK 100 100 100 100 1.8-2.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 6140 from nnoeabs.peaks (8.40, 8.40, 104.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + H GLY 31 OK 100 100 - 100 Peak 6142 from nnoeabs.peaks (4.39, 8.40, 104.72 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 30 + H GLY 31 OK 100 100 100 100 3.3-3.5 3.6=100 HA PRO 33 - H GLY 31 far 0 78 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 6143 from nnoeabs.peaks (2.98, 8.40, 104.72 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.96: * HB2 ASP 30 + H GLY 31 OK 96 100 100 96 2.7-3.7 1.8/6144=70, 4.4=70...(4) HB3 PHE 67 - H GLY 31 far 0 68 0 - 6.3-7.1 HB3 TYR 27 - H GLY 31 far 0 98 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 6144 from nnoeabs.peaks (3.07, 8.40, 104.72 ppm; 4.08 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.98: * HB3 ASP 30 + H GLY 31 OK 98 100 100 98 3.6-4.0 1.8/6143=81, 4.4=81...(4) HB2 PHE 67 - H GLY 31 far 0 68 0 - 6.9-7.9 HB3 ASP 65 - H GLY 31 far 0 68 0 - 7.2-9.9 HB2 TYR 27 - H GLY 31 far 0 99 0 - 7.3-8.4 HE2 LYS 34 - H GLY 31 far 0 95 0 - 8.7-10.9 HE3 LYS 34 - H GLY 31 far 0 98 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6145 from nnoeabs.peaks (3.60, 8.40, 104.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + H GLY 31 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6146 from nnoeabs.peaks (4.47, 8.40, 104.72 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + H GLY 31 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 6147 from nnoeabs.peaks (8.26, 8.40, 104.72 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 32 + H GLY 31 OK 100 100 100 100 1.9-2.6 6149=100, 8087/6143=50...(6) H LEU 39 - H GLY 31 far 0 97 0 - 8.9-9.8 H GLN 25 - H GLY 31 far 0 95 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (8.26, 8.26, 125.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + H ASP 32 OK 100 100 - 100 Peak 6149 from nnoeabs.peaks (8.40, 8.26, 125.08 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.98: * H GLY 31 + H ASP 32 OK 98 100 100 98 1.9-2.6 6147=86, 6143/8087=46...(6) Violated in 0 structures by 0.00 A. Peak 6150 from nnoeabs.peaks (3.60, 8.26, 125.08 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + H ASP 32 OK 100 100 100 100 3.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 6151 from nnoeabs.peaks (4.47, 8.26, 125.08 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + H ASP 32 OK 100 100 100 100 3.0-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 6152 from nnoeabs.peaks (4.64, 8.26, 125.08 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + H ASP 32 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6153 from nnoeabs.peaks (2.69, 8.26, 125.08 ppm; 3.39 A increased from 3.01 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASP 32 + H ASP 32 OK 99 100 100 99 2.1-3.3 414=92, 1.8/6154=75...(8) Violated in 0 structures by 0.00 A. Peak 6154 from nnoeabs.peaks (2.89, 8.26, 125.08 ppm; 3.24 A increased from 3.05 A): 1 out of 2 assignments used, quality = 0.96: * HB3 ASP 32 + H ASP 32 OK 96 100 100 96 2.1-3.2 418=78, 1.8/6153=66...(8) HD2 ARG 35 - H ASP 32 poor 16 78 20 - 1.7-6.1 Violated in 0 structures by 0.00 A. Peak 6155 from nnoeabs.peaks (8.89, 8.89, 117.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + H LYS 34 OK 100 100 - 100 Peak 6156 from nnoeabs.peaks (4.41, 8.89, 117.43 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * HA PRO 33 + H LYS 34 OK 99 100 100 99 3.1-3.4 3.6=99 HA ASP 30 - H LYS 34 far 0 78 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 6157 from nnoeabs.peaks (2.04, 8.89, 117.43 ppm; 3.72 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.99: HB3 LYS 34 + H LYS 34 OK 99 99 100 100 3.6-3.7 1.8/6164=82, 4.1=77...(27) ! HB2 PRO 33 - H LYS 34 far 0 100 0 - 4.4-4.6 HA ARG 35 - H LYS 34 far 0 87 0 - 4.5-4.7 HB2 GLU 37 - H LYS 34 far 0 65 0 - 5.2-6.5 Violated in 0 structures by 0.00 A. Peak 6158 from nnoeabs.peaks (2.43, 8.89, 117.43 ppm; 4.17 A increased from 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + H LYS 34 OK 100 100 100 100 3.8-4.2 4.3=93, 2.3/6156=82...(20) HG2 MET 68 - H LYS 34 far 0 100 0 - 9.5-10.3 Violated in 1 structures by 0.00 A. Peak 6159 from nnoeabs.peaks (2.10, 8.89, 117.43 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + H LYS 34 OK 100 100 100 100 3.1-3.9 473=77, 2.3/433=53...(19) HG3 PRO 33 - H LYS 34 far 0 97 0 - 4.4-5.0 HB3 LYS 36 - H LYS 34 far 0 98 0 - 6.4-7.7 Violated in 2 structures by 0.02 A. Peak 6160 from nnoeabs.peaks (2.09, 8.89, 117.43 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.96: HG2 PRO 33 + H LYS 34 OK 96 97 100 100 3.1-3.9 473=78, 2.3/433=55...(19) ! HG3 PRO 33 - H LYS 34 far 0 100 0 - 4.4-5.0 HB3 LYS 36 - H LYS 34 far 0 100 0 - 6.4-7.7 Violated in 2 structures by 0.01 A. Peak 6161 from nnoeabs.peaks (4.05, 8.89, 117.43 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + H LYS 34 OK 100 100 100 100 2.9-3.5 2.3/6159=57, 433=53...(21) HA LYS 34 + H LYS 34 OK 78 78 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6162 from nnoeabs.peaks (4.09, 8.89, 117.43 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.83: HA LYS 34 + H LYS 34 OK 83 83 100 100 2.9-2.9 3.0=100 ! HD3 PRO 33 - H LYS 34 far 5 100 5 - 4.0-4.3 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (4.07, 8.89, 117.43 ppm; 3.45 A): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + H LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 HD2 PRO 33 + H LYS 34 OK 78 78 100 100 2.9-3.5 2.3/6159=60, 1.8/441=44...(21) HD3 PRO 33 + H LYS 34 OK 45 83 55 99 4.0-4.3 2.3/6159=60, 1.8/433=53...(18) Violated in 0 structures by 0.00 A. Peak 6164 from nnoeabs.peaks (1.96, 8.89, 117.43 ppm; 3.38 A increased from 2.84 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 34 + H LYS 34 OK 100 100 100 100 3.1-3.2 493=63, 1.8/6165=62...(29) Violated in 0 structures by 0.00 A. Peak 6165 from nnoeabs.peaks (2.03, 8.89, 117.43 ppm; 3.70 A increased from 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + H LYS 34 OK 100 100 100 100 3.6-3.7 1.8/6164=82, 4.1=76...(27) HB2 PRO 33 - H LYS 34 far 0 99 0 - 4.4-4.6 HA ARG 35 - H LYS 34 far 0 68 0 - 4.5-4.7 HB2 GLU 37 - H LYS 34 far 0 85 0 - 5.2-6.5 HB3 GLU 37 - H LYS 34 far 0 78 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 6166 from nnoeabs.peaks (1.50, 8.89, 117.43 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + H LYS 34 OK 100 100 100 100 1.8-2.1 515=77, 1.8/6167=75...(30) HB3 LEU 29 - H LYS 34 far 0 96 0 - 7.5-9.9 HB2 LEU 29 - H LYS 34 far 0 71 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 6167 from nnoeabs.peaks (1.63, 8.89, 117.43 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + H LYS 34 OK 100 100 100 100 2.6-3.0 526=62, 1.8/6166=61...(27) Violated in 1 structures by 0.00 A. Peak 6168 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 4.34 A increased from 3.65 A): 3 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + H LYS 34 OK 100 100 100 100 4.0-4.3 2.9/6167=87, 2.9/6166=84...(36) HD3 LYS 34 + H LYS 34 OK 100 100 100 100 4.2-4.6 2.9/6167=87, 2.9/6166=84...(35) HD3 LYS 36 + H LYS 34 OK 29 60 65 75 4.2-5.7 5.6/10775=28...(6) HB3 ARG 35 - H LYS 34 poor 18 71 25 - 4.0-5.6 HG LEU 39 - H LYS 34 far 0 83 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 6169 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 4.34 A increased from 3.65 A): 3 out of 5 assignments used, quality = 1.00: HD2 LYS 34 + H LYS 34 OK 100 100 100 100 4.0-4.3 2.9/6167=87, 2.9/6166=84...(36) * HD3 LYS 34 + H LYS 34 OK 100 100 100 100 4.2-4.6 2.9/6167=87, 2.9/6166=84...(35) HD3 LYS 36 + H LYS 34 OK 29 60 65 75 4.2-5.7 5.6/10775=28...(6) HB3 ARG 35 - H LYS 34 poor 18 71 25 - 4.0-5.6 HG LEU 39 - H LYS 34 far 0 83 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 6170 from nnoeabs.peaks (3.05, 8.89, 117.43 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + H LYS 34 OK 100 100 100 100 4.5-5.4 3.7/6167=100...(27) HE3 LYS 34 + H LYS 34 OK 100 100 100 100 4.7-6.0 3.7/6167=100...(26) HB3 ASP 30 + H LYS 34 OK 21 95 45 50 7.0-8.2 10824/10806=49 HB2 PHE 67 - H LYS 34 far 0 95 0 - 7.7-8.3 HB2 TYR 27 - H LYS 34 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 6171 from nnoeabs.peaks (3.06, 8.89, 117.43 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + H LYS 34 OK 100 100 100 100 4.7-6.0 3.7/6167=100...(26) HE2 LYS 34 + H LYS 34 OK 100 100 100 100 4.5-5.4 3.7/6167=100...(27) HB3 ASP 30 + H LYS 34 OK 27 98 45 60 7.0-8.2 10824/10806=59 HB2 PHE 67 - H LYS 34 far 0 89 0 - 7.7-8.3 HB2 TYR 27 - H LYS 34 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 6172 from nnoeabs.peaks (7.31, 8.89, 117.43 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 35 + H LYS 34 OK 100 100 100 100 1.9-2.2 6174=100, 6176/6164=30...(16) H ASP 30 - H LYS 34 far 0 100 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 6173 from nnoeabs.peaks (7.31, 7.31, 121.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 35 + H ARG 35 OK 100 100 - 100 Peak 6174 from nnoeabs.peaks (8.89, 7.31, 121.11 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + H ARG 35 OK 100 100 100 100 1.9-2.2 6172=97, 6164/6176=30...(16) Violated in 0 structures by 0.00 A. Peak 6175 from nnoeabs.peaks (4.07, 7.31, 121.11 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 34 + H ARG 35 OK 100 100 100 100 3.3-3.5 3.6=100 HD2 PRO 33 - H ARG 35 far 0 78 0 - 4.5-5.3 HD3 PRO 33 - H ARG 35 far 0 83 0 - 5.3-5.9 HA LEU 26 - H ARG 35 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 6176 from nnoeabs.peaks (1.96, 7.31, 121.11 ppm; 3.88 A increased from 3.65 A): 1 out of 1 assignment used, quality = 0.98: * HB2 LYS 34 + H ARG 35 OK 98 100 100 98 2.9-3.7 6164/6174=68, 4.6=59...(8) Violated in 0 structures by 0.00 A. Peak 6177 from nnoeabs.peaks (2.03, 7.31, 121.11 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.68: HA ARG 35 + H ARG 35 OK 68 68 100 100 2.8-2.9 2.8=100 ! HB3 LYS 34 - H ARG 35 far 5 100 5 - 4.2-4.6 HB2 GLU 37 - H ARG 35 far 0 85 0 - 4.9-6.5 HB2 PRO 33 - H ARG 35 far 0 99 0 - 5.7-6.3 HB3 GLU 37 - H ARG 35 far 0 78 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 6178 from nnoeabs.peaks (1.50, 7.31, 121.11 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + H ARG 35 OK 100 100 100 100 3.6-4.0 6166/6174=77...(14) HB3 LEU 29 - H ARG 35 far 0 96 0 - 5.8-8.4 HB2 LEU 29 - H ARG 35 far 0 71 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 6179 from nnoeabs.peaks (1.63, 7.31, 121.11 ppm; 4.31 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + H ARG 35 OK 100 100 100 100 3.8-4.3 6167/6174=86...(12) HB3 LEU 26 - H ARG 35 far 0 99 0 - 8.2-9.9 Violated in 1 structures by 0.00 A. Peak 6180 from nnoeabs.peaks (1.79, 7.31, 121.11 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.79: HB3 ARG 35 + H ARG 35 OK 71 71 100 100 2.5-3.6 3.6=100 HD3 LYS 36 + H ARG 35 OK 28 60 60 78 3.3-5.2 5.6/6194=32...(8) HD3 LYS 34 - H ARG 35 far 0 100 0 - 5.6-6.3 ! HD2 LYS 34 - H ARG 35 far 0 100 0 - 5.6-6.2 HG LEU 39 - H ARG 35 far 0 83 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 6181 from nnoeabs.peaks (1.79, 7.31, 121.11 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.79: HB3 ARG 35 + H ARG 35 OK 71 71 100 100 2.5-3.6 3.6=100 HD3 LYS 36 + H ARG 35 OK 28 60 60 78 3.3-5.2 5.6/6194=32...(8) ! HD3 LYS 34 - H ARG 35 far 0 100 0 - 5.6-6.3 HD2 LYS 34 - H ARG 35 far 0 100 0 - 5.6-6.2 HG LEU 39 - H ARG 35 far 0 83 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 6184 from nnoeabs.peaks (2.06, 7.31, 121.11 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H ARG 35 OK 100 100 100 100 2.8-2.9 2.8=100 HB3 LYS 34 - H ARG 35 far 0 68 0 - 4.2-4.6 HB2 PRO 33 - H ARG 35 far 0 87 0 - 5.7-6.3 HB2 LEU 26 - H ARG 35 far 0 92 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 6185 from nnoeabs.peaks (1.40, 7.31, 121.11 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.97: * HB2 ARG 35 + H ARG 35 OK 97 100 100 97 2.1-3.1 3.6=84, 4.3/6194=37...(11) HG2 LYS 36 - H ARG 35 far 5 99 5 - 3.5-6.5 HB3 LEU 39 - H ARG 35 far 0 63 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 6186 from nnoeabs.peaks (1.77, 7.31, 121.11 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + H ARG 35 OK 100 100 100 100 2.5-3.6 3.6=100 HD3 LYS 34 - H ARG 35 far 0 71 0 - 5.6-6.3 HD2 LYS 34 - H ARG 35 far 0 71 0 - 5.6-6.2 HG LEU 39 - H ARG 35 far 0 100 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 6187 from nnoeabs.peaks (1.07, 7.31, 121.11 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + H ARG 35 OK 100 100 100 100 2.2-4.6 4.5=100 QD2 LEU 26 - H ARG 35 far 0 100 0 - 8.4-9.3 Violated in 3 structures by 0.01 A. Peak 6188 from nnoeabs.peaks (0.96, 7.31, 121.11 ppm; 4.76 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 35 + H ARG 35 OK 100 100 100 100 1.5-4.7 4.5=100 QD1 LEU 29 - H ARG 35 far 0 100 0 - 6.2-7.0 HB2 LEU 39 - H ARG 35 far 0 83 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 6191 from nnoeabs.peaks (7.19, 7.31, 121.11 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + H ARG 35 OK 100 100 100 100 2.3-2.5 6194=100, 6195/2.8=58...(18) H GLU 37 + H ARG 35 OK 58 65 100 89 3.8-4.2 3.9/6194=47...(14) QD TYR 27 - H ARG 35 far 0 95 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 6192 from nnoeabs.peaks (7.21, 7.31, 121.11 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 37 + H ARG 35 OK 100 100 100 100 3.8-4.2 6214=100, 3.9/6194=89...(15) H LYS 36 + H ARG 35 OK 65 65 100 100 2.3-2.5 4.6=100 QD TYR 27 - H ARG 35 far 0 93 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 6193 from nnoeabs.peaks (7.19, 7.19, 118.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 36 + H LYS 36 OK 100 100 - 100 Peak 6194 from nnoeabs.peaks (7.31, 7.19, 118.11 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: * H ARG 35 + H LYS 36 OK 97 100 100 97 2.3-2.5 2.8/6195=48, 6191=47...(18) H ASP 30 - H LYS 36 far 0 100 0 - 6.3-7.0 H PHE 67 - H LYS 36 far 0 83 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 6195 from nnoeabs.peaks (2.06, 7.19, 118.11 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H LYS 36 OK 100 100 100 100 3.5-3.5 3.6=97, 2.8/6194=62...(19) HB3 LYS 34 - H LYS 36 far 0 68 0 - 5.7-6.0 HB2 PRO 33 - H LYS 36 far 0 87 0 - 6.1-6.6 HB2 LEU 26 - H LYS 36 far 0 92 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 6196 from nnoeabs.peaks (1.40, 7.19, 118.11 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + H LYS 36 OK 100 100 100 100 2.6-4.3 4.3=85, 3.0/6195=68...(17) HG2 LYS 36 + H LYS 36 OK 99 99 100 100 1.6-4.3 3.0/6203=75, 1.8/6206=69...(20) HB3 LEU 39 - H LYS 36 far 0 63 0 - 5.2-7.3 HG2 LYS 24 - H LYS 36 far 0 99 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 6197 from nnoeabs.peaks (1.77, 7.19, 118.11 ppm; 4.40 A increased from 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + H LYS 36 OK 100 100 100 100 2.8-4.2 4.3=100 HG LEU 39 - H LYS 36 far 0 100 0 - 5.3-5.6 HD2 LYS 34 - H LYS 36 far 0 71 0 - 7.0-8.0 HD3 LYS 34 - H LYS 36 far 0 71 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 6198 from nnoeabs.peaks (1.07, 7.19, 118.11 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + H LYS 36 OK 100 100 100 100 1.9-5.2 3.9/6195=88, 4.5/6194=83...(20) QD2 LEU 26 - H LYS 36 far 0 100 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (0.96, 7.19, 118.11 ppm; 4.88 A increased from 4.60 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 35 + H LYS 36 OK 100 100 100 100 2.1-5.1 3.9/6195=76, 4.5/6194=70...(16) HB2 LEU 39 + H LYS 36 OK 21 83 25 100 5.1-7.4 3.2/11242=54, ~8104=40...(24) QD1 LEU 29 - H LYS 36 far 0 100 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 6202 from nnoeabs.peaks (3.87, 7.19, 118.11 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + H LYS 36 OK 100 100 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 6203 from nnoeabs.peaks (1.87, 7.19, 118.11 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.98: * HB2 LYS 36 + H LYS 36 OK 98 100 100 98 2.2-3.6 1.8/6204=55, 3.9=52...(13) HB3 GLU 28 - H LYS 36 far 0 90 0 - 8.6-10.6 Violated in 1 structures by 0.02 A. Peak 6204 from nnoeabs.peaks (2.09, 7.19, 118.11 ppm; 3.69 A increased from 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + H LYS 36 OK 100 100 100 100 2.9-3.6 1.8/6203=86, 3.9=82...(13) HG2 PRO 33 - H LYS 36 far 0 98 0 - 6.6-7.0 HG3 PRO 33 - H LYS 36 far 0 100 0 - 7.4-7.9 HB2 LEU 26 - H LYS 36 far 0 87 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 6205 from nnoeabs.peaks (1.41, 7.19, 118.11 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + H LYS 36 OK 100 100 100 100 1.6-4.3 3.0/6203=75, 1.8/6206=69...(20) HB2 ARG 35 + H LYS 36 OK 99 99 100 100 2.6-4.3 4.3=85, 3.0/6195=68...(17) HG2 LYS 24 - H LYS 36 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 6206 from nnoeabs.peaks (1.59, 7.19, 118.11 ppm; 4.28 A increased from 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + H LYS 36 OK 100 100 100 100 1.8-4.1 3.0/6203=81, 4.6=81...(15) HB2 LEU 66 - H LYS 36 far 0 76 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6207 from nnoeabs.peaks (1.73, 7.19, 118.11 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + H LYS 36 OK 100 100 100 100 1.7-4.0 1.8/6208=81, 3.6/6203=59...(21) Violated in 3 structures by 0.02 A. Peak 6208 from nnoeabs.peaks (1.82, 7.19, 118.11 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + H LYS 36 OK 100 100 100 100 1.8-3.7 1.8/6207=66, 3.6/6203=52...(20) HD2 LYS 34 - H LYS 36 far 0 60 0 - 7.0-8.0 HD3 LYS 34 - H LYS 36 far 0 60 0 - 7.2-8.2 Violated in 2 structures by 0.01 A. Peak 6209 from nnoeabs.peaks (3.02, 7.19, 118.11 ppm; 5.38 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + H LYS 36 OK 100 100 100 100 4.0-5.3 3.0/6208=95, 3.0/6207=92...(23) HE3 LYS 36 + H LYS 36 OK 100 100 100 100 3.8-5.5 3.0/6208=95, 3.0/6207=92...(24) HD3 ARG 35 + H LYS 36 OK 95 100 95 100 2.4-6.0 4.8/6195=73, 3.0/6198=67...(12) HB2 PHE 67 - H LYS 36 far 0 68 0 - 6.1-6.8 HB3 ASP 65 - H LYS 36 far 0 68 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 6210 from nnoeabs.peaks (3.01, 7.19, 118.11 ppm; 5.38 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + H LYS 36 OK 100 100 100 100 3.8-5.5 3.0/6208=95, 3.0/6207=92...(24) HE2 LYS 36 + H LYS 36 OK 100 100 100 100 4.0-5.3 3.0/6208=95, 3.0/6207=92...(23) HD3 ARG 35 + H LYS 36 OK 95 100 95 100 2.4-6.0 4.8/6195=73, 3.0/6198=67...(12) HB2 PHE 67 - H LYS 36 far 0 65 0 - 6.1-6.8 HB3 ASP 65 - H LYS 36 far 0 65 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 6213 from nnoeabs.peaks (7.21, 7.21, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 37 + H GLU 37 OK 100 100 - 100 Peak 6214 from nnoeabs.peaks (7.31, 7.21, 115.43 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 35 + H GLU 37 OK 100 100 100 100 3.8-4.2 6194/3.9=89, 2.8/6215=87...(15) H ASP 30 - H GLU 37 far 0 100 0 - 8.5-9.3 H PHE 67 - H GLU 37 far 0 83 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (2.06, 7.21, 115.43 ppm; 4.43 A increased from 3.94 A): 1 out of 4 assignments used, quality = 0.98: * HA ARG 35 + H GLU 37 OK 98 100 100 98 4.3-4.4 6195/3.9=65...(12) HB3 LYS 34 - H GLU 37 far 7 68 10 - 5.0-5.6 HB2 PRO 33 - H GLU 37 far 0 87 0 - 6.5-7.4 HB2 LEU 26 - H GLU 37 far 0 92 0 - 8.9-11.0 Violated in 1 structures by 0.00 A. Peak 6217 from nnoeabs.peaks (3.87, 7.21, 115.43 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + H GLU 37 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6218 from nnoeabs.peaks (1.87, 7.21, 115.43 ppm; 3.84 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 36 + H GLU 37 OK 100 100 100 100 3.5-4.1 1.8/6219=64, 4.5=61...(11) Violated in 3 structures by 0.03 A. Peak 6219 from nnoeabs.peaks (2.09, 7.21, 115.43 ppm; 4.23 A increased from 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + H GLU 37 OK 100 100 100 100 3.7-4.2 1.8/6218=86, 4.5=81...(14) HG2 PRO 33 - H GLU 37 far 0 98 0 - 6.9-7.4 HG3 PRO 33 - H GLU 37 far 0 100 0 - 8.0-8.6 HB2 LEU 26 - H GLU 37 far 0 87 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 6220 from nnoeabs.peaks (1.41, 7.21, 115.43 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 36 + H GLU 37 OK 100 100 100 100 2.5-4.1 1.8/6221=70, 3.0/6218=65...(23) HB2 ARG 35 - H GLU 37 far 0 99 0 - 4.8-6.1 Violated in 0 structures by 0.00 A. Peak 6221 from nnoeabs.peaks (1.59, 7.21, 115.43 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + H GLU 37 OK 100 100 100 100 2.4-4.1 1.8/6220=83, 3.0/6218=71...(20) Violated in 0 structures by 0.00 A. Peak 6222 from nnoeabs.peaks (1.73, 7.21, 115.43 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + H GLU 37 OK 100 100 100 100 1.7-3.4 1.8/6223=83, 2.9/6220=64...(16) Violated in 0 structures by 0.00 A. Peak 6223 from nnoeabs.peaks (1.82, 7.21, 115.43 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + H GLU 37 OK 100 100 100 100 1.7-3.5 1.8/6222=68, 2.9/6220=57...(23) HD2 LYS 34 - H GLU 37 far 0 60 0 - 6.5-7.8 HD3 LYS 34 - H GLU 37 far 0 60 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 6226 from nnoeabs.peaks (4.02, 7.21, 115.43 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + H GLU 37 OK 100 100 100 100 2.9-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 6227 from nnoeabs.peaks (2.01, 7.21, 115.43 ppm; 2.99 A): 2 out of 4 assignments used, quality = 0.98: * HB2 GLU 37 + H GLU 37 OK 96 100 100 96 2.2-2.8 4.0=43, 3.0/6230=41...(14) HB3 GLU 37 + H GLU 37 OK 38 100 40 95 3.5-3.6 4.0=43, 3.0/6230=41...(13) HB3 LYS 34 - H GLU 37 far 0 85 0 - 5.0-5.6 HB2 PRO 33 - H GLU 37 far 0 65 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 6228 from nnoeabs.peaks (2.01, 7.21, 115.43 ppm; 2.98 A): 2 out of 3 assignments used, quality = 0.97: HB2 GLU 37 + H GLU 37 OK 96 100 100 96 2.2-2.8 4.0=42, 3.0/6230=41...(14) * HB3 GLU 37 + H GLU 37 OK 28 100 30 95 3.5-3.6 4.0=42, 3.0/6230=41...(13) HB3 LYS 34 - H GLU 37 far 0 78 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 6229 from nnoeabs.peaks (2.23, 7.21, 115.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + H GLU 37 OK 100 100 100 100 2.1-3.3 773=100, 1.8/6230=79...(14) HG2 GLU 28 - H GLU 37 far 0 95 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 6230 from nnoeabs.peaks (2.38, 7.21, 115.43 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + H GLU 37 OK 100 100 100 100 2.5-3.4 1.8/773=66, 780=54...(17) Violated in 3 structures by 0.00 A. Peak 6231 from nnoeabs.peaks (7.87, 7.21, 115.43 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.98: * H PHE 38 + H GLU 37 OK 98 100 100 98 2.3-2.5 3.6=78, 6241/773=27...(15) Violated in 0 structures by 0.00 A. Peak 6232 from nnoeabs.peaks (8.27, 7.21, 115.43 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 39 + H GLU 37 OK 100 100 100 100 3.9-4.2 6249/6231=87...(11) H ASP 32 - H GLU 37 far 0 97 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 6233 from nnoeabs.peaks (7.87, 7.87, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + H PHE 38 OK 100 100 - 100 Peak 6234 from nnoeabs.peaks (2.06, 7.87, 118.84 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: * HA ARG 35 + H PHE 38 OK 99 100 100 99 3.4-3.9 6215/6231=55...(15) HB3 LYS 34 - H PHE 38 poor 10 68 60 25 4.2-5.2 3.0/4476=9, 798/3.2=9, 807/3.2=9 HB2 PRO 33 - H PHE 38 far 0 87 0 - 8.5-9.0 HB2 LEU 26 - H PHE 38 far 0 92 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 6235 from nnoeabs.peaks (7.19, 7.87, 118.84 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + H PHE 38 OK 99 100 100 99 3.7-4.2 3.9/6231=70, 10773=66...(11) H GLU 37 + H PHE 38 OK 65 65 100 100 2.3-2.5 3.6=100 QD TYR 27 - H PHE 38 far 0 95 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 6236 from nnoeabs.peaks (3.87, 7.87, 118.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + H PHE 38 OK 100 100 100 100 4.4-4.9 3.6/6231=100...(14) Violated in 0 structures by 0.00 A. Peak 6237 from nnoeabs.peaks (7.21, 7.87, 118.84 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 37 + H PHE 38 OK 100 100 100 100 2.3-2.5 6231=100, 773/6241=28...(16) H LYS 36 + H PHE 38 OK 26 65 50 81 3.7-4.2 3.9/6231=40, 3.6/6234=30...(11) QD TYR 27 - H PHE 38 far 0 93 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 6238 from nnoeabs.peaks (4.02, 7.87, 118.84 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + H PHE 38 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6239 from nnoeabs.peaks (2.01, 7.87, 118.84 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.95: HB3 GLU 37 + H PHE 38 OK 82 100 95 86 3.1-3.9 4.6=38, 4.0/6231=38...(6) * HB2 GLU 37 + H PHE 38 OK 71 100 80 89 2.5-4.1 6228/6231=40, 4.6=38...(8) HB3 LYS 34 - H PHE 38 far 0 85 0 - 4.2-5.2 HB2 PRO 33 - H PHE 38 far 0 65 0 - 8.5-9.0 Violated in 4 structures by 0.04 A. Peak 6240 from nnoeabs.peaks (2.01, 7.87, 118.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.95: * HB3 GLU 37 + H PHE 38 OK 82 100 95 86 3.1-3.9 4.6=38, 4.0/6231=38...(6) HB2 GLU 37 + H PHE 38 OK 71 100 80 89 2.5-4.1 6228/6231=40, 4.6=38...(8) HB3 LYS 34 - H PHE 38 far 0 78 0 - 4.2-5.2 Violated in 4 structures by 0.04 A. Peak 6241 from nnoeabs.peaks (2.23, 7.87, 118.84 ppm; 4.73 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + H PHE 38 OK 100 100 100 100 1.9-4.8 779=89, 773/6231=81...(8) Violated in 1 structures by 0.00 A. Peak 6242 from nnoeabs.peaks (2.38, 7.87, 118.84 ppm; 4.96 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + H PHE 38 OK 100 100 100 100 2.1-4.8 786=100, 6230/6231=88...(8) Violated in 0 structures by 0.00 A. Peak 6243 from nnoeabs.peaks (4.17, 7.87, 118.84 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 38 + H PHE 38 OK 100 100 100 100 2.8-2.9 2.9=100 HA PHE 67 - H PHE 38 far 0 71 0 - 6.7-7.2 HB2 SER 44 - H PHE 38 far 0 98 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 6244 from nnoeabs.peaks (2.73, 7.87, 118.84 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 38 + H PHE 38 OK 100 100 100 100 2.2-2.3 3.2=100 HB3 ASP 40 - H PHE 38 far 0 71 0 - 5.1-5.6 HB3 TYR 70 - H PHE 38 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6245 from nnoeabs.peaks (3.32, 7.87, 118.84 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + H PHE 38 OK 100 100 100 100 2.8-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 6246 from nnoeabs.peaks (6.97, 7.87, 118.84 ppm; 4.11 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.98: * QD PHE 38 + H PHE 38 OK 98 100 100 99 3.9-4.1 4.3=86, 6260/6249=63...(8) QE PHE 43 - H PHE 38 far 0 60 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 6247 from nnoeabs.peaks (6.28, 7.87, 118.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + H PHE 38 OK 100 100 100 100 6.1-6.1 6.3=100 Violated in 0 structures by 0.00 A. Peak 6249 from nnoeabs.peaks (8.27, 7.87, 118.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 39 + H PHE 38 OK 98 100 100 98 2.6-2.8 6256=65, 6258/3.2=40...(13) H ASP 32 - H PHE 38 far 0 97 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (8.57, 7.87, 118.84 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + H PHE 38 OK 100 100 100 100 4.2-4.7 6269/6249=85...(15) Violated in 0 structures by 0.00 A. Peak 6251 from nnoeabs.peaks (8.27, 8.27, 119.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + H LEU 39 OK 100 100 - 100 Peak 6252 from nnoeabs.peaks (2.06, 8.27, 119.51 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 35 + H LEU 39 OK 100 100 100 100 3.6-4.0 6234/6249=61...(20) HB3 LYS 34 - H LEU 39 far 0 68 0 - 6.7-7.6 HB2 LEU 26 - H LEU 39 far 0 92 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 6253 from nnoeabs.peaks (3.87, 8.27, 119.51 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 36 + H LEU 39 OK 100 100 100 100 3.8-4.0 658=75, 8104/6267=58...(13) HA MET 68 - H LEU 39 far 0 65 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6254 from nnoeabs.peaks (7.21, 8.27, 119.51 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 37 + H LEU 39 OK 100 100 100 100 3.9-4.2 6232=82, 6231/6249=80...(11) H LYS 36 + H LEU 39 OK 65 65 100 99 4.7-4.9 2.8/6253=64, 3.6/6252=56...(16) QD TYR 27 - H LEU 39 far 0 93 0 - 5.9-7.5 QD PHE 45 - H LEU 39 far 0 99 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 6256 from nnoeabs.peaks (7.87, 8.27, 119.51 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + H LEU 39 OK 100 100 100 100 2.6-2.8 6249=100, 3.2/6258=53...(13) Violated in 0 structures by 0.00 A. Peak 6257 from nnoeabs.peaks (4.17, 8.27, 119.51 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 38 + H LEU 39 OK 100 100 100 100 3.5-3.6 3.6=100 HA PHE 67 - H LEU 39 far 0 71 0 - 5.3-5.8 HB2 SER 44 - H LEU 39 far 0 98 0 - 8.5-9.1 HA PHE 43 - H LEU 39 far 0 60 0 - 8.5-8.9 HB3 SER 44 - H LEU 39 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 6258 from nnoeabs.peaks (2.73, 8.27, 119.51 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 38 + H LEU 39 OK 100 100 100 100 2.5-2.8 4.4=72, 1.8/6259=69...(12) HB3 ASP 40 - H LEU 39 far 0 71 0 - 4.7-5.1 HB3 TYR 70 - H LEU 39 far 0 100 0 - 8.1-8.9 HB3 PHE 43 - H LEU 39 far 0 89 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 6259 from nnoeabs.peaks (3.32, 8.27, 119.51 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + H LEU 39 OK 100 100 100 100 3.9-4.1 4.4=84, 1.8/6258=82...(10) Violated in 0 structures by 0.00 A. Peak 6260 from nnoeabs.peaks (6.97, 8.27, 119.51 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 38 + H LEU 39 OK 99 100 100 99 2.4-2.5 2.6/6258=57, 2.6/6259=52...(15) QE PHE 43 - H LEU 39 far 0 60 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 6263 from nnoeabs.peaks (3.14, 8.27, 119.51 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + H LEU 39 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 TYR 70 - H LEU 39 far 0 99 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 6264 from nnoeabs.peaks (0.98, 8.27, 119.51 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + H LEU 39 OK 100 100 100 100 2.4-3.6 3.3=100 HG3 ARG 35 - H LEU 39 far 0 83 0 - 4.9-7.1 QD1 LEU 29 - H LEU 39 far 0 85 0 - 5.4-5.7 QD2 LEU 116 - H LEU 39 far 0 63 0 - 6.2-7.0 QD1 LEU 116 - H LEU 39 far 0 98 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 6265 from nnoeabs.peaks (1.38, 8.27, 119.51 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 39 + H LEU 39 OK 100 100 100 100 2.4-3.6 3.3=100 HB2 ARG 35 - H LEU 39 far 0 63 0 - 5.6-6.3 HG LEU 116 - H LEU 39 far 0 68 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 6266 from nnoeabs.peaks (1.77, 8.27, 119.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 39 + H LEU 39 OK 99 100 100 99 2.2-2.6 2.1/6268=67, 2.1/6267=61...(10) HB3 ARG 35 - H LEU 39 far 0 100 0 - 4.8-6.2 HD3 LYS 34 - H LEU 39 far 0 83 0 - 8.7-10.6 HD2 LYS 34 - H LEU 39 far 0 83 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 6267 from nnoeabs.peaks (0.02, 8.27, 119.51 ppm; 3.92 A increased from 3.69 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + H LEU 39 OK 100 100 100 100 3.5-3.8 2.1/6266=77, 2.1/6268=77...(13) Violated in 0 structures by 0.00 A. Peak 6268 from nnoeabs.peaks (0.67, 8.27, 119.51 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + H LEU 39 OK 100 100 100 100 3.4-3.7 861=86, 2.1/6266=69...(11) QD2 LEU 66 - H LEU 39 far 0 100 0 - 6.5-7.8 HB3 LEU 116 - H LEU 39 far 0 97 0 - 9.7-10.6 Violated in 2 structures by 0.00 A. Peak 6269 from nnoeabs.peaks (8.57, 8.27, 119.51 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.98: * H ASP 40 + H LEU 39 OK 98 100 100 98 2.6-2.8 4.1=69, 6279/3.3=51...(13) Violated in 0 structures by 0.00 A. Peak 6271 from nnoeabs.peaks (8.57, 8.57, 116.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ASP 40 + H ASP 40 OK 100 100 - 100 H LYS 85 + H LYS 85 OK 76 76 - 100 H LEU 72 + H LEU 72 OK 67 67 - 100 Peak 6272 from nnoeabs.peaks (3.87, 8.57, 116.81 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: * HA LYS 36 + H ASP 40 OK 100 100 100 100 3.3-3.9 6253/6269=87...(18) HA LEU 72 + H LEU 72 OK 50 50 100 100 2.8-2.8 2.9=100 HA MET 68 + H LEU 72 OK 37 37 100 100 3.7-3.9 4.6/8454=87...(14) HB2 SER 127 - H LYS 85 far 0 50 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 6273 from nnoeabs.peaks (4.02, 8.57, 116.81 ppm; 4.04 A): 3 out of 5 assignments used, quality = 1.00: * HA GLU 37 + H ASP 40 OK 98 100 100 98 3.8-4.2 756=54, 757/3.3=52...(14) HA GLU 81 + H LYS 85 OK 83 84 100 99 3.8-4.0 6919/3.1=63, 756=46...(12) HA LEU 69 + H LEU 72 OK 43 44 100 97 3.7-3.8 4.9/9874=34, 3.6/6716=30...(16) HB2 SER 138 - H LYS 85 far 0 57 0 - 7.6-8.7 HB3 SER 138 - H LYS 85 far 0 57 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 6274 from nnoeabs.peaks (7.87, 8.57, 116.81 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: * H PHE 38 + H ASP 40 OK 100 100 100 100 4.2-4.7 6250=100, 6249/6269=98...(15) H ILE 83 + H LYS 85 OK 48 48 100 99 3.8-4.5 4.4/9982=68, 3.6/6949=63...(9) HD22 ASN 139 + H LYS 85 OK 24 57 65 66 5.2-7.4 8838/3.6=59, 1.7/8136=15 H ALA 135 - H LYS 85 far 0 63 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 6275 from nnoeabs.peaks (4.17, 8.57, 116.81 ppm; 4.79 A): 2 out of 11 assignments used, quality = 1.00: * HA PHE 38 + H ASP 40 OK 99 100 100 99 5.1-5.4 3.6/6269=76, 795/6293=66...(12) HG1 THR 74 + H LEU 72 OK 68 68 100 100 4.3-4.6 8503/3.6=77, 8572/3.0=72...(11) HA PHE 67 - H LEU 72 far 0 41 0 - 7.0-7.2 HB2 SER 44 - H ASP 40 far 0 98 0 - 7.0-7.6 HA PHE 43 - H ASP 40 far 0 60 0 - 7.4-7.8 HA PHE 67 - H ASP 40 far 0 71 0 - 7.6-8.0 HA TRP 88 - H LYS 85 far 0 84 0 - 7.6-8.2 HB3 SER 44 - H ASP 40 far 0 98 0 - 7.7-9.2 HA LYS 76 - H LYS 85 far 0 68 0 - 8.1-8.8 HA LYS 76 - H LEU 72 far 0 54 0 - 8.3-8.7 HA TRP 88 - H LEU 72 far 0 68 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 6276 from nnoeabs.peaks (8.27, 8.57, 116.81 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 39 + H ASP 40 OK 100 100 100 100 2.6-2.8 6269=100, 3.3/6279=54...(13) H VAL 71 + H LEU 72 OK 39 39 100 100 2.7-2.8 3.4=100 Violated in 0 structures by 0.00 A. Peak 6277 from nnoeabs.peaks (3.14, 8.57, 116.81 ppm; 6.37 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 39 + H ASP 40 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 80 + H LYS 85 OK 81 81 100 99 6.5-6.8 6918/3.1=93, ~9964=63...(6) HB2 TYR 70 + H LEU 72 OK 66 66 100 100 5.5-5.8 6724/3.4=96, 8501/3.6=94...(8) HA LEU 79 - H LYS 85 far 0 67 0 - 7.9-8.4 HA LEU 79 - H LEU 72 far 0 53 0 - 8.8-9.0 HD2 ARG 109 - H LYS 85 far 0 44 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6278 from nnoeabs.peaks (0.98, 8.57, 116.81 ppm; 4.90 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 39 + H ASP 40 OK 100 100 100 100 2.1-3.4 4.3=100 QD1 LEU 116 - H LEU 72 far 0 64 0 - 5.6-6.0 HG3 ARG 35 - H ASP 40 far 0 83 0 - 6.2-8.9 QD1 LEU 29 - H ASP 40 far 0 85 0 - 6.5-6.8 QD2 LEU 69 - H LEU 72 far 0 34 0 - 6.7-6.8 QD2 LEU 116 - H ASP 40 far 0 63 0 - 7.3-7.9 QD1 LEU 29 - H LEU 72 far 0 51 0 - 7.3-8.2 QD2 LEU 116 - H LEU 72 far 0 36 0 - 7.3-8.0 HG12 ILE 136 - H LYS 85 far 0 78 0 - 8.5-9.5 QD1 LEU 116 - H ASP 40 far 0 98 0 - 8.8-9.6 HG3 ARG 35 - H LEU 72 far 0 50 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 6279 from nnoeabs.peaks (1.38, 8.57, 116.81 ppm; 3.68 A): 1 out of 9 assignments used, quality = 0.97: * HB3 LEU 39 + H ASP 40 OK 97 100 100 97 2.2-3.3 4.3=63, 3.3/6269=52...(13) HB VAL 82 - H LYS 85 far 0 82 0 - 5.4-5.8 HG2 LYS 86 - H LYS 85 far 0 73 0 - 5.8-6.3 HB2 LEU 69 - H LEU 72 far 0 66 0 - 5.9-6.0 HB2 ARG 35 - H ASP 40 far 0 63 0 - 6.8-8.2 HG LEU 116 - H LEU 72 far 0 39 0 - 9.0-9.7 HB VAL 82 - H LEU 72 far 0 67 0 - 9.1-9.4 HB2 ARG 109 - H LYS 85 far 0 83 0 - 9.1-11.2 HB2 ARG 35 - H LEU 72 far 0 36 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 6280 from nnoeabs.peaks (1.77, 8.57, 116.81 ppm; 4.34 A increased from 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 39 + H ASP 40 OK 100 100 100 100 4.1-4.3 3.0/6279=74...(10) HG LEU 72 + H LEU 72 OK 61 61 100 100 4.1-4.2 2.1/2141=93, 2.1/2149=83...(39) HB ILE 83 - H LYS 85 far 6 63 10 - 4.8-5.4 HD3 LYS 86 - H LYS 85 far 2 46 5 - 3.5-6.3 HB3 ARG 35 - H ASP 40 far 0 100 0 - 6.5-8.1 HG LEU 95 - H LEU 72 far 0 59 0 - 7.1-7.2 HB3 ARG 35 - H LEU 72 far 0 67 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 6281 from nnoeabs.peaks (0.02, 8.57, 116.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 39 + H ASP 40 OK 100 100 100 100 3.9-4.3 860=94, 3.2/6279=88...(14) QD1 LEU 39 - H LEU 72 far 0 68 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6282 from nnoeabs.peaks (0.67, 8.57, 116.81 ppm; 4.81 A increased from 4.05 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 39 + H ASP 40 OK 100 100 100 100 4.5-4.6 10755=83, 3.2/6279=82...(14) QD1 ILE 83 - H LYS 85 far 0 81 0 - 6.0-6.6 QD2 LEU 66 - H ASP 40 far 0 100 0 - 6.6-8.1 QD2 LEU 39 - H LEU 72 far 0 68 0 - 8.1-8.4 HB3 LEU 116 - H LEU 72 far 0 62 0 - 8.3-9.2 QD2 LEU 66 - H LEU 72 far 0 68 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 6283 from nnoeabs.peaks (4.42, 8.57, 116.81 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 40 + H ASP 40 OK 100 100 100 100 2.7-2.7 2.9=100 HA ASN 84 + H LYS 85 OK 79 79 100 100 3.5-3.6 3.6=100 HA PRO 33 - H ASP 40 far 0 93 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 6284 from nnoeabs.peaks (2.83, 8.57, 116.81 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 40 + H ASP 40 OK 100 100 100 100 2.2-2.5 3.3=100 HB3 ASP 41 - H ASP 40 far 0 63 0 - 5.1-6.5 HB2 ASN 139 - H LYS 85 far 0 83 0 - 8.3-9.2 HB3 ASN 139 - H LYS 85 far 0 57 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 6285 from nnoeabs.peaks (2.75, 8.57, 116.81 ppm; 3.36 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ASP 40 + H ASP 40 OK 100 100 100 100 2.6-2.9 3.3=100 HB3 ASN 84 + H LYS 85 OK 40 48 90 92 2.6-4.3 1.8/2560=39, 4.7=38...(10) HB2 ASP 41 - H ASP 40 far 0 87 0 - 5.0-6.5 HB2 PHE 38 - H ASP 40 far 0 71 0 - 5.2-5.5 HB3 TYR 70 - H LEU 72 far 0 41 0 - 5.9-6.5 HE3 LYS 76 - H LEU 72 far 0 65 0 - 6.2-9.2 HE2 LYS 76 - H LEU 72 far 0 67 0 - 6.5-8.8 HB3 PHE 43 - H ASP 40 far 0 99 0 - 7.1-7.5 HE3 LYS 76 - H LYS 85 far 0 80 0 - 7.6-10.1 HE2 LYS 76 - H LYS 85 far 0 83 0 - 8.3-10.0 HB3 GLU 120 - H LEU 72 far 0 36 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 6286 from nnoeabs.peaks (7.38, 8.57, 116.81 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 41 + H ASP 40 OK 100 100 100 100 2.9-3.0 6293=100, 6295/3.3=30...(8) QD PHE 43 - H ASP 40 poor 16 63 45 58 4.1-4.8 ~875=18, 873/2.9=16...(8) H GLY 77 - H LEU 72 far 0 53 0 - 8.0-8.2 H GLY 77 - H LYS 85 far 0 67 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 6287 from nnoeabs.peaks (8.64, 8.57, 116.81 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 42 + H ASP 40 OK 100 100 100 100 4.1-4.3 6305=100, 6300/6293=90...(7) H LEU 69 + H LEU 72 OK 67 67 100 100 4.8-4.9 6720/6732=80...(14) Violated in 0 structures by 0.00 A. Peak 6288 from nnoeabs.peaks (7.38, 7.38, 121.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + H ASP 41 OK 100 100 - 100 Peak 6289 from nnoeabs.peaks (4.02, 7.38, 121.08 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.97: * HA GLU 37 + H ASP 41 OK 97 100 100 97 3.3-3.6 757/4.4=65, 4.9/795=58...(6) Violated in 0 structures by 0.00 A. Peak 6290 from nnoeabs.peaks (4.17, 7.38, 121.08 ppm; 4.45 A increased from 4.19 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 38 + H ASP 41 OK 100 100 100 100 4.1-4.3 795=100, 4.9/6289=36...(8) HB2 SER 44 + H ASP 41 OK 38 98 40 97 4.8-5.4 10730=36, 895/2.9=36...(19) HB3 SER 44 - H ASP 41 far 0 98 0 - 6.0-7.0 HA PHE 43 - H ASP 41 far 0 60 0 - 7.0-7.3 HA PHE 67 - H ASP 41 far 0 71 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 6292 from nnoeabs.peaks (3.14, 7.38, 121.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + H ASP 41 OK 100 100 100 100 4.4-4.7 3.6/6293=100...(4) Violated in 0 structures by 0.00 A. Peak 6293 from nnoeabs.peaks (8.57, 7.38, 121.08 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.95: * H ASP 40 + H ASP 41 OK 95 100 100 95 2.9-3.0 6286=80, 3.3/6295=29...(8) Violated in 0 structures by 0.00 A. Peak 6294 from nnoeabs.peaks (4.42, 7.38, 121.08 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + H ASP 41 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6295 from nnoeabs.peaks (2.83, 7.38, 121.08 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.95: * HB2 ASP 40 + H ASP 41 OK 88 100 100 88 3.5-3.8 4.4=61, 3.3/6293=55...(4) HB3 ASP 41 + H ASP 41 OK 60 63 100 96 2.4-3.6 3.8=92, 4.5/6300=38...(4) Violated in 0 structures by 0.00 A. Peak 6296 from nnoeabs.peaks (2.75, 7.38, 121.08 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.98: * HB3 ASP 40 + H ASP 41 OK 89 100 100 89 2.3-2.5 4.4=57, 3.3/6293=53...(7) HB2 ASP 41 + H ASP 41 OK 82 87 100 94 2.4-3.6 3.8=87, 4.5/6300=37...(5) HB2 PHE 38 - H ASP 41 far 0 71 0 - 5.9-6.0 HB3 PHE 43 - H ASP 41 far 0 99 0 - 7.2-7.6 HB3 TYR 119 - H ASP 41 far 0 63 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6297 from nnoeabs.peaks (4.46, 7.38, 121.08 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H ASP 41 OK 100 100 100 100 2.8-2.8 2.9=100 HA SER 44 - H ASP 41 far 0 97 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 6298 from nnoeabs.peaks (2.77, 7.38, 121.08 ppm; 3.54 A): 3 out of 5 assignments used, quality = 0.99: * HB2 ASP 41 + H ASP 41 OK 91 100 100 91 2.4-3.6 3.8=81, 4.5/6300=35...(5) HB3 ASP 40 + H ASP 41 OK 74 87 100 86 2.3-2.5 4.4=53, 3.3/6293=50...(7) HB3 ASP 41 + H ASP 41 OK 59 65 100 90 2.4-3.6 3.8=81, 4.5/6300=35...(5) HB3 PHE 43 - H ASP 41 far 0 68 0 - 7.2-7.6 HB3 TYR 119 - H ASP 41 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (2.80, 7.38, 121.08 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.99: * HB3 ASP 41 + H ASP 41 OK 92 100 100 92 2.4-3.6 3.8=84, 4.5/6300=36...(5) HB2 ASP 41 + H ASP 41 OK 60 65 100 92 2.4-3.6 3.8=84, 4.5/6300=36...(5) HB2 ASP 40 + H ASP 41 OK 52 63 100 83 3.5-3.8 4.4=55, 3.3/6293=52...(4) HB3 TYR 119 - H ASP 41 far 0 89 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6300 from nnoeabs.peaks (8.64, 7.38, 121.08 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 42 + H ASP 41 OK 98 100 100 98 2.6-2.7 3.7=90, 6305/6293=26...(11) Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (8.76, 7.38, 121.08 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 43 + H ASP 41 OK 99 100 100 99 4.3-4.6 6324/6300=84, 6322=61...(9) Violated in 0 structures by 0.00 A. Peak 6302 from nnoeabs.peaks (8.64, 8.64, 121.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + H LEU 42 OK 100 100 - 100 Peak 6303 from nnoeabs.peaks (4.17, 8.64, 121.36 ppm; 5.86 A): 3 out of 5 assignments used, quality = 1.00: * HA PHE 38 + H LEU 42 OK 99 100 100 99 3.9-4.2 795/6300=87, 4.9/6304=63...(8) HB2 SER 44 + H LEU 42 OK 97 98 100 99 4.8-5.2 3.9/6342=78, 9816/2.9=74...(7) HA PHE 43 + H LEU 42 OK 60 60 100 100 5.4-5.5 2.8/6324=98, 3.6/6342=82...(7) HB3 SER 44 - H LEU 42 far 10 98 10 - 6.2-6.9 HA PHE 67 - H LEU 42 far 0 71 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 6304 from nnoeabs.peaks (3.14, 8.64, 121.36 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + H LEU 42 OK 100 100 100 100 3.3-3.5 3.6/6305=57...(12) HB2 TYR 70 - H LEU 42 far 0 99 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6305 from nnoeabs.peaks (8.57, 8.64, 121.36 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + H LEU 42 OK 100 100 100 100 4.1-4.3 6293/6300=90...(7) Violated in 0 structures by 0.00 A. Peak 6306 from nnoeabs.peaks (4.42, 8.64, 121.36 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + H LEU 42 OK 100 100 100 100 4.4-4.6 3.6/6300=100...(5) Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (7.38, 8.64, 121.36 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 41 + H LEU 42 OK 100 100 100 100 2.6-2.7 3.7=100 QD PHE 43 - H LEU 42 far 0 63 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 6308 from nnoeabs.peaks (4.46, 8.64, 121.36 ppm; 5.52 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H LEU 42 OK 100 100 100 100 3.5-3.5 3.6=100 HA SER 44 - H LEU 42 far 0 97 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 6309 from nnoeabs.peaks (2.77, 8.64, 121.36 ppm; 4.24 A): 3 out of 5 assignments used, quality = 0.99: * HB2 ASP 41 + H LEU 42 OK 95 100 100 95 2.6-3.9 4.5=85, 3.8/6300=61...(5) HB3 ASP 41 + H LEU 42 OK 62 65 100 95 2.6-3.7 4.5=85, 3.8/6300=61...(5) HB3 ASP 40 + H LEU 42 OK 33 87 45 84 4.7-4.9 4.4/6300=53, 3.3/6305=41...(8) HB3 PHE 43 - H LEU 42 far 0 68 0 - 6.3-6.5 HB3 TYR 119 - H LEU 42 far 0 97 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 6310 from nnoeabs.peaks (2.80, 8.64, 121.36 ppm; 4.50 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASP 41 + H LEU 42 OK 100 100 100 100 2.6-3.7 4.5=100 HB2 ASP 41 + H LEU 42 OK 65 65 100 100 2.6-3.9 4.5=100 HB2 ASP 40 - H LEU 42 far 0 63 0 - 5.5-5.9 HB3 TYR 119 - H LEU 42 far 0 89 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 6311 from nnoeabs.peaks (3.45, 8.64, 121.36 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H LEU 42 OK 100 100 100 100 2.8-2.8 2.9=100 HB3 PHE 45 - H LEU 42 far 0 92 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 6312 from nnoeabs.peaks (-0.23, 8.64, 121.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + H LEU 42 OK 100 100 100 100 2.6-2.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 6313 from nnoeabs.peaks (0.87, 8.64, 121.36 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + H LEU 42 OK 100 100 100 100 2.2-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 6314 from nnoeabs.peaks (0.81, 8.64, 121.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + H LEU 42 OK 100 100 100 100 4.2-4.4 934/3.8=80, 2.1/6316=78...(9) Violated in 0 structures by 0.00 A. Peak 6315 from nnoeabs.peaks (0.52, 8.64, 121.36 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + H LEU 42 OK 100 100 100 100 4.1-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 6316 from nnoeabs.peaks (0.31, 8.64, 121.36 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + H LEU 42 OK 100 100 100 100 3.9-4.2 2.1/6314=68, 5.1=60...(11) Violated in 0 structures by 0.00 A. Peak 6317 from nnoeabs.peaks (8.76, 8.64, 121.36 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H LEU 42 OK 100 100 100 100 2.8-3.0 6324=100, 6327/3.8=45...(14) Violated in 0 structures by 0.00 A. Peak 6319 from nnoeabs.peaks (8.76, 8.76, 116.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H PHE 43 OK 100 100 - 100 Peak 6320 from nnoeabs.peaks (3.14, 8.76, 116.67 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + H PHE 43 OK 100 100 100 100 3.8-4.1 6304/6324=88...(8) HB2 TYR 70 - H PHE 43 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 6322 from nnoeabs.peaks (7.38, 8.76, 116.67 ppm; 5.22 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 41 + H PHE 43 OK 100 100 100 100 4.3-4.6 6301=93, 6300/6324=82...(9) QD PHE 43 + H PHE 43 OK 63 63 100 100 2.7-3.0 4.3=100 H ARG 49 - H PHE 43 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 6323 from nnoeabs.peaks (4.46, 8.76, 116.67 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H PHE 43 OK 100 100 100 100 4.4-4.8 894/3.3=100, 3.6/6324=99...(6) HA SER 44 + H PHE 43 OK 96 97 100 99 5.2-5.4 3.6/6338=88, ~6353=41...(5) Violated in 0 structures by 0.00 A. Peak 6324 from nnoeabs.peaks (8.64, 8.76, 116.67 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + H PHE 43 OK 100 100 100 100 2.8-3.0 6317=99, 3.8/6327=45...(14) Violated in 0 structures by 0.00 A. Peak 6325 from nnoeabs.peaks (3.45, 8.76, 116.67 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H PHE 43 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 PHE 45 - H PHE 43 far 0 92 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (-0.23, 8.76, 116.67 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + H PHE 43 OK 100 100 100 100 3.8-4.0 4.5=94, 1.8/6327=82...(15) Violated in 0 structures by 0.00 A. Peak 6327 from nnoeabs.peaks (0.87, 8.76, 116.67 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 42 + H PHE 43 OK 100 100 100 100 2.3-2.8 4.5=82, 1.8/6326=72...(15) QG2 ILE 56 - H PHE 43 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6328 from nnoeabs.peaks (0.81, 8.76, 116.67 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + H PHE 43 OK 100 100 100 100 2.6-3.4 2.1/6329=79, 2.1/6330=79...(9) Violated in 0 structures by 0.00 A. Peak 6329 from nnoeabs.peaks (0.52, 8.76, 116.67 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + H PHE 43 OK 100 100 100 100 4.0-4.5 2.1/6330=74, 947/3.6=72...(16) Violated in 4 structures by 0.01 A. Peak 6330 from nnoeabs.peaks (0.31, 8.76, 116.67 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + H PHE 43 OK 100 100 100 100 3.2-3.7 2.1/6329=74, 2.1/6328=69...(15) Violated in 0 structures by 0.00 A. Peak 6331 from nnoeabs.peaks (4.20, 8.76, 116.67 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 43 + H PHE 43 OK 100 100 100 100 2.8-2.8 2.8=100 HA PHE 38 - H PHE 43 far 0 60 0 - 6.7-7.0 HA PHE 45 - H PHE 43 far 0 83 0 - 6.8-7.2 HA PHE 67 - H PHE 43 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 6332 from nnoeabs.peaks (2.69, 8.76, 116.67 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + H PHE 43 OK 100 100 100 100 2.7-2.8 3.8=100 HB3 TYR 115 - H PHE 43 far 0 100 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 6333 from nnoeabs.peaks (2.74, 8.76, 116.67 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 43 + H PHE 43 OK 100 100 100 100 3.6-3.6 3.8=100 HB2 ASP 41 - H PHE 43 far 0 68 0 - 5.1-6.2 HB3 MET 46 - H PHE 43 far 0 71 0 - 5.3-7.0 HB3 ASP 40 - H PHE 43 far 0 99 0 - 5.6-6.1 HB2 PHE 38 - H PHE 43 far 0 89 0 - 7.9-8.3 HB3 TYR 70 - H PHE 43 far 0 89 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6334 from nnoeabs.peaks (7.35, 8.76, 116.67 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 43 + H PHE 43 OK 100 100 100 100 2.7-3.0 4.3=100 H ASP 41 + H PHE 43 OK 65 65 100 99 4.3-4.6 3.7/6324=86, 6301=52...(9) Violated in 0 structures by 0.00 A. Peak 6337 from nnoeabs.peaks (7.82, 8.76, 116.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H PHE 43 OK 100 100 100 100 2.6-2.9 3.3=100 Violated in 0 structures by 0.00 A. Peak 6338 from nnoeabs.peaks (8.80, 8.76, 116.67 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H PHE 43 OK 100 100 100 100 4.0-4.5 6359=100, 917/3.6=62...(16) Violated in 0 structures by 0.00 A. Peak 6339 from nnoeabs.peaks (7.82, 7.82, 115.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H SER 44 OK 100 100 - 100 Peak 6340 from nnoeabs.peaks (4.42, 7.82, 115.84 ppm; 6.43 A): 1 out of 1 assignment used, quality = 0.99: * HA ASP 40 + H SER 44 OK 99 100 100 99 4.4-4.6 4.9/894=83, 875/4.5=75...(6) Violated in 0 structures by 0.00 A. Peak 6341 from nnoeabs.peaks (4.46, 7.82, 115.84 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: HA SER 44 + H SER 44 OK 97 97 100 100 2.8-2.9 2.9=100 * HA ASP 41 + H SER 44 OK 97 100 100 97 3.3-3.6 894=79, 3.6/6342=37...(11) Violated in 0 structures by 0.00 A. Peak 6342 from nnoeabs.peaks (8.64, 7.82, 115.84 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 42 + H SER 44 OK 99 100 100 99 4.0-4.3 6324/3.3=76, 3.6/894=69...(10) Violated in 0 structures by 0.00 A. Peak 6343 from nnoeabs.peaks (3.45, 7.82, 115.84 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H SER 44 OK 100 100 100 100 4.2-4.7 2.9/6342=72, 917/3.2=55...(10) HB3 PHE 45 + H SER 44 OK 27 92 30 97 5.4-5.7 1.8/11210=75...(8) Violated in 0 structures by 0.00 A. Peak 6344 from nnoeabs.peaks (8.76, 7.82, 115.84 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H SER 44 OK 100 100 100 100 2.6-2.9 3.3=100 Violated in 0 structures by 0.00 A. Peak 6345 from nnoeabs.peaks (4.20, 7.82, 115.84 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 43 + H SER 44 OK 100 100 100 100 3.5-3.6 3.6=100 HA PHE 45 - H SER 44 far 0 83 0 - 5.2-5.4 HA PHE 38 - H SER 44 far 0 60 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 6346 from nnoeabs.peaks (2.69, 7.82, 115.84 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + H SER 44 OK 100 100 100 100 2.4-2.9 4.5=100 HB3 TYR 115 - H SER 44 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (2.74, 7.82, 115.84 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 43 + H SER 44 OK 100 100 100 100 3.7-4.0 4.5=100 HB2 ASP 41 - H SER 44 far 10 68 15 - 5.4-5.8 HB3 ASP 40 - H SER 44 far 0 99 0 - 5.8-6.2 HB3 MET 46 - H SER 44 far 0 71 0 - 5.9-7.2 HB2 PHE 38 - H SER 44 far 0 89 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6348 from nnoeabs.peaks (7.35, 7.82, 115.84 ppm; 6.12 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 43 + H SER 44 OK 100 100 100 100 3.7-4.4 5.0=100 H ASP 41 + H SER 44 OK 65 65 100 100 4.7-5.0 2.9/894=98, 3.7/6342=85...(9) Violated in 0 structures by 0.00 A. Peak 6351 from nnoeabs.peaks (4.47, 7.82, 115.84 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 41 + H SER 44 OK 93 97 100 96 3.3-3.6 894=75, 3.6/6342=36...(11) Violated in 0 structures by 0.00 A. Peak 6352 from nnoeabs.peaks (4.16, 7.82, 115.84 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: * HB2 SER 44 + H SER 44 OK 93 100 100 93 2.2-2.4 3.9=61, 1.8/1006=33...(14) HB3 SER 44 + H SER 44 OK 91 100 100 91 2.8-3.6 3.9=61, 1.8/1006=34...(11) HA PHE 38 - H SER 44 far 0 98 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 6353 from nnoeabs.peaks (4.16, 7.82, 115.84 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: HB2 SER 44 + H SER 44 OK 93 100 100 93 2.2-2.4 3.9=61, 1.8/1006=33...(14) * HB3 SER 44 + H SER 44 OK 91 100 100 91 2.8-3.6 3.9=61, 1.8/1006=34...(11) HA PHE 38 - H SER 44 far 0 98 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 6354 from nnoeabs.peaks (8.80, 7.82, 115.84 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H SER 44 OK 100 100 100 100 2.5-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 6355 from nnoeabs.peaks (8.54, 7.82, 115.84 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.98: * H MET 46 + H SER 44 OK 98 100 100 98 4.0-4.8 4.4/11210=44, ~6395=39...(13) H LYS 48 - H SER 44 far 0 57 0 - 6.2-6.6 Violated in 3 structures by 0.01 A. Peak 6356 from nnoeabs.peaks (8.80, 8.80, 124.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H PHE 45 OK 100 100 - 100 Peak 6357 from nnoeabs.peaks (4.46, 8.80, 124.73 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: HA SER 44 + H PHE 45 OK 97 97 100 100 3.5-3.6 3.6=100 * HA ASP 41 + H PHE 45 OK 94 100 100 94 3.9-4.3 894/3.2=80, 896/4.6=32...(6) Violated in 0 structures by 0.00 A. Peak 6358 from nnoeabs.peaks (3.45, 8.80, 124.73 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H PHE 45 OK 97 100 100 97 3.4-3.7 918/3.5=50, 917=36...(11) HB3 PHE 45 + H PHE 45 OK 92 92 100 100 2.9-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 6359 from nnoeabs.peaks (8.76, 8.80, 124.73 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H PHE 45 OK 100 100 100 100 4.0-4.5 6338=100, 3.6/917=62...(16) Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (4.20, 8.80, 124.73 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.96: HA PHE 45 + H PHE 45 OK 83 83 100 100 2.8-2.9 2.8=100 * HA PHE 43 + H PHE 45 OK 77 100 90 86 4.0-4.8 2.8/6359=42, 4.9/917=29...(9) HA PHE 38 - H PHE 45 far 0 60 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6361 from nnoeabs.peaks (7.82, 8.80, 124.73 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H PHE 45 OK 100 100 100 100 2.5-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 6362 from nnoeabs.peaks (4.47, 8.80, 124.73 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H PHE 45 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASP 41 + H PHE 45 OK 91 97 100 93 3.9-4.3 894/3.2=77, 896/4.6=31...(6) Violated in 0 structures by 0.00 A. Peak 6363 from nnoeabs.peaks (4.16, 8.80, 124.73 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 44 + H PHE 45 OK 98 100 100 98 2.4-3.0 4.6=69, 1.8/1004=40...(12) HB3 SER 44 + H PHE 45 OK 97 100 100 97 3.3-3.9 4.6=69, 1.8/1004=40...(11) HA PHE 38 - H PHE 45 far 0 98 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6364 from nnoeabs.peaks (4.16, 8.80, 124.73 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 44 + H PHE 45 OK 98 100 100 98 2.4-3.0 4.6=69, 1.8/1004=40...(12) * HB3 SER 44 + H PHE 45 OK 97 100 100 97 3.3-3.9 4.6=69, 1.8/1004=40...(11) HA PHE 38 - H PHE 45 far 0 98 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6365 from nnoeabs.peaks (4.22, 8.80, 124.73 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 HA PHE 43 + H PHE 45 OK 71 83 100 86 4.0-4.8 2.8/6359=42, 4.9/917=29...(9) Violated in 0 structures by 0.00 A. Peak 6366 from nnoeabs.peaks (3.51, 8.80, 124.73 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + H PHE 45 OK 100 100 100 100 2.1-2.2 3.5=100 HD3 PRO 52 - H PHE 45 far 0 78 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 6367 from nnoeabs.peaks (3.46, 8.80, 124.73 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 45 + H PHE 45 OK 100 100 100 100 2.9-3.2 3.5=100 HA LEU 42 + H PHE 45 OK 90 93 100 97 3.4-3.7 918/3.5=46, 3.6/6338=34...(11) Violated in 0 structures by 0.00 A. Peak 6368 from nnoeabs.peaks (7.23, 8.80, 124.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.98: * QD PHE 45 + H PHE 45 OK 98 99 100 100 3.5-4.1 4.2=97, 6382/3.0=61...(11) Violated in 0 structures by 0.00 A. Peak 6371 from nnoeabs.peaks (8.54, 8.80, 124.73 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H MET 46 + H PHE 45 OK 100 100 100 100 2.5-2.9 3.0=100 H LYS 48 - H PHE 45 far 0 57 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 6373 from nnoeabs.peaks (8.54, 8.54, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 46 + H MET 46 OK 100 100 - 100 Peak 6374 from nnoeabs.peaks (3.45, 8.54, 117.25 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + H MET 46 OK 97 100 100 97 3.6-4.4 947/10740=59, 918/4.4=55...(6) HB3 PHE 45 + H MET 46 OK 92 92 100 100 3.8-4.1 4.4=100 HB2 TYR 117 - H MET 46 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6375 from nnoeabs.peaks (4.20, 8.54, 117.25 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 43 + H MET 46 OK 100 100 100 100 3.4-4.0 3.6/6355=59, 971/4.0=51...(20) HA PHE 45 + H MET 46 OK 83 83 100 100 3.5-3.6 3.6=100 HA PHE 38 - H MET 46 far 0 60 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 6377 from nnoeabs.peaks (4.47, 8.54, 117.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H MET 46 OK 100 100 100 100 4.5-5.2 6395/3.0=100...(8) HA ASP 41 + H MET 46 OK 91 97 100 93 6.4-7.0 894/6355=87, 6362/3.0=46 Violated in 0 structures by 0.00 A. Peak 6378 from nnoeabs.peaks (8.80, 8.54, 117.25 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H MET 46 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6379 from nnoeabs.peaks (4.22, 8.54, 117.25 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H MET 46 OK 100 100 100 100 3.5-3.6 3.6=100 HA PHE 43 + H MET 46 OK 83 83 100 100 3.4-4.0 3.6/6355=58, 9187/5.1=40...(20) Violated in 0 structures by 0.00 A. Peak 6380 from nnoeabs.peaks (3.51, 8.54, 117.25 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + H MET 46 OK 100 100 100 100 2.4-3.0 4.4=100 HD3 PRO 52 - H MET 46 far 0 78 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 6381 from nnoeabs.peaks (3.46, 8.54, 117.25 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + H MET 46 OK 100 100 100 100 3.8-4.1 4.4=100 HA LEU 42 + H MET 46 OK 90 93 100 96 3.6-4.4 947/10740=57, 918/4.4=51...(6) HB2 TYR 117 - H MET 46 far 0 97 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6382 from nnoeabs.peaks (7.23, 8.54, 117.25 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: * QD PHE 45 + H MET 46 OK 96 99 100 97 2.1-3.1 4.8=61, 6368/3.0=58...(10) Violated in 0 structures by 0.00 A. Peak 6385 from nnoeabs.peaks (3.90, 8.54, 117.25 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + H MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6386 from nnoeabs.peaks (2.19, 8.54, 117.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + H MET 46 OK 100 100 100 100 2.3-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 6387 from nnoeabs.peaks (2.72, 8.54, 117.25 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 46 + H MET 46 OK 100 100 100 100 2.3-3.6 4.0=100 HB3 PHE 43 - H MET 46 far 0 71 0 - 5.4-6.1 HB3 TYR 115 - H MET 46 far 0 57 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 6388 from nnoeabs.peaks (2.39, 8.54, 117.25 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + H MET 46 OK 100 100 100 100 3.0-3.7 1.8/9795=76, 5.1=46...(18) QE MET 46 + H MET 46 OK 47 60 80 98 4.3-4.6 3.3/9795=55...(16) HB2 GLN 47 - H MET 46 far 0 57 0 - 5.7-6.2 HB3 PRO 118 - H MET 46 far 0 57 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 6390 from nnoeabs.peaks (2.42, 8.54, 117.25 ppm; 4.32 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + H MET 46 OK 100 100 100 100 4.3-4.6 1082=83, 1083/2.9=66...(16) HG2 MET 46 + H MET 46 OK 60 60 100 100 3.0-3.7 1.8/9795=87, 5.1=61...(19) HG3 GLN 47 - H MET 46 far 15 99 15 - 4.8-5.9 HG2 GLN 47 - H MET 46 far 0 99 0 - 5.3-7.0 HB3 PRO 118 - H MET 46 far 0 100 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 6391 from nnoeabs.peaks (7.99, 8.54, 117.25 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + H MET 46 OK 100 100 100 100 2.4-2.8 3.0=100 H THR 51 - H MET 46 far 0 76 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 6392 from nnoeabs.peaks (8.51, 8.54, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.57: H MET 46 + H MET 46 OK 57 57 - 100 Reference assignment not found: H LYS 48 - H MET 46 Peak 6393 from nnoeabs.peaks (7.99, 7.99, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 47 + H GLN 47 OK 100 100 - 100 Peak 6394 from nnoeabs.peaks (4.20, 7.99, 119.79 ppm; 5.69 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 43 + H GLN 47 OK 100 100 100 100 3.7-4.2 4.8/6395=73, 971/6400=69...(11) HA PHE 45 + H GLN 47 OK 82 83 100 100 4.0-4.6 2.8/6396=76, 4.9/6395=72...(11) Violated in 0 structures by 0.00 A. Peak 6395 from nnoeabs.peaks (4.47, 7.99, 119.79 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.98: * HA SER 44 + H GLN 47 OK 98 100 100 98 3.3-3.9 996=55, 6430/6434=40...(11) HA ASP 41 - H GLN 47 far 0 97 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 6396 from nnoeabs.peaks (8.80, 7.99, 119.79 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.96: * H PHE 45 + H GLN 47 OK 96 100 100 96 3.7-4.1 3.6/6395=85, ~6355=46...(4) Violated in 0 structures by 0.00 A. Peak 6397 from nnoeabs.peaks (4.22, 7.99, 119.79 ppm; 5.56 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H GLN 47 OK 100 100 100 100 4.0-4.6 6431/6434=81...(11) HA PHE 43 + H GLN 47 OK 82 83 100 99 3.7-4.2 4.8/6395=70, 971/6400=50...(11) Violated in 0 structures by 0.00 A. Peak 6398 from nnoeabs.peaks (8.54, 7.99, 119.79 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H MET 46 + H GLN 47 OK 100 100 100 100 2.4-2.8 3.0=100 H LYS 48 + H GLN 47 OK 49 57 100 85 2.6-2.8 4.6=44, 4.7/6407=19...(13) Violated in 0 structures by 0.00 A. Peak 6399 from nnoeabs.peaks (3.90, 7.99, 119.79 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + H GLN 47 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6400 from nnoeabs.peaks (2.19, 7.99, 119.79 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.99: * HB2 MET 46 + H GLN 47 OK 99 100 100 99 3.6-4.1 4.6=75, 3.0/6402=45...(16) Violated in 0 structures by 0.00 A. Peak 6401 from nnoeabs.peaks (2.72, 7.99, 119.79 ppm; 5.31 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + H GLN 47 OK 100 100 100 100 3.8-4.2 4.6=100 HB3 PHE 43 + H GLN 47 OK 64 71 100 90 4.8-5.4 3.0/6394=34, ~6375=24...(13) HB3 TYR 115 - H GLN 47 far 0 57 0 - 7.5-10.6 HB2 ASN 54 - H GLN 47 far 0 60 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6402 from nnoeabs.peaks (2.39, 7.99, 119.79 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.99: * HG2 MET 46 + H GLN 47 OK 97 100 100 97 2.3-2.8 3.0/6400=48, 6388/3.0=35...(20) HB2 GLN 47 + H GLN 47 OK 55 57 100 95 3.2-3.5 4.0=81, 4.7/6434=37...(7) QE MET 46 - H GLN 47 far 0 60 0 - 4.4-4.9 HB3 PRO 118 - H GLN 47 far 0 57 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6403 from nnoeabs.peaks (3.22, 7.99, 119.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 46 + H GLN 47 OK 100 100 100 100 2.2-2.9 3.0/6400=100...(19) Violated in 0 structures by 0.00 A. Peak 6404 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.82 A): 3 out of 5 assignments used, quality = 0.99: HG3 GLN 47 + H GLN 47 OK 88 99 100 89 2.9-3.8 4.9=48, 4.9/6434=37...(11) HG2 GLN 47 + H GLN 47 OK 79 99 95 85 3.5-4.4 4.9=48, 4.9/6434=37...(8) HG2 MET 46 + H GLN 47 OK 58 60 100 96 2.3-2.8 3.0/6400=51, ~9795=35...(19) ! QE MET 46 - H GLN 47 far 5 100 5 - 4.4-4.9 HB3 PRO 118 - H GLN 47 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6405 from nnoeabs.peaks (3.80, 7.99, 119.79 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + H GLN 47 OK 100 100 100 100 2.8-2.8 2.9=100 HA3 GLY 50 - H GLN 47 far 0 73 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 6406 from nnoeabs.peaks (2.36, 7.99, 119.79 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.99: * HB2 GLN 47 + H GLN 47 OK 95 100 100 95 3.2-3.5 4.0=74, 1108/6434=37...(7) HB3 GLN 47 + H GLN 47 OK 73 78 100 93 2.1-2.2 4.0=74, 4.7/6434=35...(6) HG2 MET 46 + H GLN 47 OK 53 57 100 93 2.3-2.8 3.0/6400=45, ~9795=30...(16) HE2 LYS 123 - H GLN 47 far 0 99 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 6407 from nnoeabs.peaks (2.33, 7.99, 119.79 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.97: * HB3 GLN 47 + H GLN 47 OK 90 100 100 90 2.1-2.2 4.0=64, 4.7/6434=31...(6) HB2 GLN 47 + H GLN 47 OK 71 78 100 90 3.2-3.5 4.0=64, 4.7/6434=31...(7) HE2 LYS 123 - H GLN 47 far 0 90 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 6408 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.98: HG3 GLN 47 + H GLN 47 OK 88 100 100 88 2.9-3.8 4.9=47, 4.9/6434=36...(11) * HG2 GLN 47 + H GLN 47 OK 79 100 95 84 3.5-4.4 4.9=47, 4.9/6434=36...(8) QE MET 46 - H GLN 47 far 0 99 0 - 4.4-4.9 HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6409 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.98: * HG3 GLN 47 + H GLN 47 OK 88 100 100 88 2.9-3.8 4.9=47, 4.9/6434=36...(11) HG2 GLN 47 + H GLN 47 OK 79 100 95 84 3.5-4.4 4.9=47, 4.9/6434=36...(8) QE MET 46 - H GLN 47 far 0 99 0 - 4.4-4.9 HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6412 from nnoeabs.peaks (8.51, 7.99, 119.79 ppm; 3.34 A): 2 out of 2 assignments used, quality = 0.99: * H LYS 48 + H GLN 47 OK 98 100 100 98 2.6-2.8 6434=88, 1108/4.0=28...(14) H MET 46 + H GLN 47 OK 57 57 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6413 from nnoeabs.peaks (7.49, 7.49, 112.07 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE21 GLN 47 + HE21 GLN 47 OK 100 100 - 100 HE22 GLN 62 + HE22 GLN 62 OK 63 63 - 100 HE22 GLN 25 + HE22 GLN 25 OK 44 44 - 100 Peak 6415 from nnoeabs.peaks (3.80, 7.49, 112.07 ppm; 6.29 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 47 + HE21 GLN 47 OK 100 100 100 100 4.1-5.9 5.1=100 HA3 GLY 50 - HE21 GLN 47 poor 15 73 20 - 6.6-9.2 HA TYR 27 - HE22 GLN 25 far 2 49 5 - 6.4-9.3 HA LEU 66 - HE22 GLN 25 far 0 27 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 6416 from nnoeabs.peaks (2.36, 7.49, 112.07 ppm; 6.08 A): 3 out of 11 assignments used, quality = 1.00: * HB2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.0-4.5 4.6=100 HB3 GLN 47 + HE21 GLN 47 OK 78 78 100 100 1.9-4.5 4.6=100 HG2 GLN 25 + HE22 GLN 25 OK 24 24 100 100 2.9-3.9 3.5=100 HG2 MET 46 - HE21 GLN 47 poor 10 57 60 28 5.4-8.2 1092/5.1=15, 6406/6.8=14 HG3 MET 59 - HE22 GLN 62 poor 9 35 25 - 6.4-9.6 HG2 GLN 25 - HE22 GLN 62 poor 8 35 100 22 3.1-5.6 8361/8340=12, 2.9/11461=9 HG2 MET 59 - HE22 GLN 62 far 0 42 0 - 7.2-9.5 HG3 MET 59 - HE22 GLN 25 far 0 24 0 - 8.1-13.0 HG3 MET 11 - HE22 GLN 62 far 0 56 0 - 8.1-17.5 HG2 MET 59 - HE22 GLN 25 far 0 30 0 - 8.9-12.9 HB2 PRO 98 - HE22 GLN 62 far 0 64 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 6417 from nnoeabs.peaks (2.33, 7.49, 112.07 ppm; 6.45 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 1.9-4.5 4.6=100 HB2 GLN 47 + HE21 GLN 47 OK 78 78 100 100 2.0-4.5 4.6=100 HB2 PRO 98 - HE22 GLN 62 far 0 64 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 6418 from nnoeabs.peaks (2.42, 7.49, 112.07 ppm; 3.76 A): 3 out of 11 assignments used, quality = 1.00: HG3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 * HG2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.4-3.5 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.1-3.4 3.5=100 HG3 GLN 25 - HE22 GLN 62 far 2 44 5 - 4.1-5.5 HG3 GLU 28 - HE22 GLN 25 far 0 24 0 - 6.1-8.7 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 6.2-9.6 QE MET 46 - HE21 GLN 47 far 0 99 0 - 7.3-9.1 HG2 MET 11 - HE22 GLN 62 far 0 59 0 - 7.5-16.2 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 8.4-10.1 HG2 MET 11 - HE22 GLN 25 far 0 42 0 - 9.6-21.2 HG3 GLU 28 - HE22 GLN 62 far 0 35 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 6419 from nnoeabs.peaks (2.42, 7.49, 112.07 ppm; 3.76 A): 3 out of 11 assignments used, quality = 1.00: * HG3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HG2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.4-3.5 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.1-3.4 3.5=100 HG3 GLN 25 - HE22 GLN 62 far 2 44 5 - 4.1-5.5 HG3 GLU 28 - HE22 GLN 25 far 0 24 0 - 6.1-8.7 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 6.2-9.6 QE MET 46 - HE21 GLN 47 far 0 99 0 - 7.3-9.1 HG2 MET 11 - HE22 GLN 62 far 0 59 0 - 7.5-16.2 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 8.4-10.1 HG2 MET 11 - HE22 GLN 25 far 0 42 0 - 9.6-21.2 HG3 GLU 28 - HE22 GLN 62 far 0 35 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 6421 from nnoeabs.peaks (6.88, 6.88, 112.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 47 + HE22 GLN 47 OK 100 100 - 100 HE21 GLN 25 + HE21 GLN 25 OK 53 53 - 100 Peak 6424 from nnoeabs.peaks (2.36, 6.88, 112.07 ppm; 6.44 A): 3 out of 7 assignments used, quality = 1.00: * HB2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.5-4.8 4.6=100 HB3 GLN 47 + HE22 GLN 47 OK 77 77 100 100 3.6-5.3 4.6=100 HG2 GLN 25 + HE21 GLN 25 OK 29 29 100 100 3.2-4.1 3.5=100 HG2 MET 46 - HE22 GLN 47 far 0 56 0 - 7.1-8.5 HG3 MET 59 - HE21 GLN 25 far 0 29 0 - 8.1-14.0 HG2 MET 59 - HE21 GLN 25 far 0 35 0 - 8.5-13.2 HG3 MET 11 - HE21 GLN 25 far 0 46 0 - 9.8-21.4 Violated in 0 structures by 0.00 A. Peak 6426 from nnoeabs.peaks (2.42, 6.88, 112.07 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: HG3 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 * HG2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.5-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.1-3.9 3.5=100 HG3 GLU 28 - HE21 GLN 25 far 0 29 0 - 6.0-9.6 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.3-10.3 QE MET 46 - HE22 GLN 47 far 0 98 0 - 8.6-9.5 HG2 MET 11 - HE21 GLN 25 far 0 49 0 - 8.8-20.5 Violated in 0 structures by 0.00 A. Peak 6427 from nnoeabs.peaks (2.42, 6.88, 112.07 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: * HG3 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HG2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.5-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.1-3.9 3.5=100 HG3 GLU 28 - HE21 GLN 25 far 0 29 0 - 6.0-9.6 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.3-10.3 QE MET 46 - HE22 GLN 47 far 0 98 0 - 8.6-9.5 HG2 MET 11 - HE21 GLN 25 far 0 49 0 - 8.8-20.5 Violated in 0 structures by 0.00 A. Peak 6428 from nnoeabs.peaks (7.49, 6.88, 112.07 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 47 + HE22 GLN 47 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 25 + HE21 GLN 25 OK 50 50 100 100 1.7-1.7 1.7=100 HE22 GLN 62 - HE21 GLN 25 lone 1 52 40 4 2.1-7.6 8340/9836=4 HE ARG 49 - HE22 GLN 47 far 0 98 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (8.51, 8.51, 121.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + H LYS 48 OK 100 100 - 100 H LEU 108 + H LEU 108 OK 63 63 - 100 Peak 6430 from nnoeabs.peaks (4.47, 8.51, 121.41 ppm; 4.94 A increased from 4.65 A): 1 out of 3 assignments used, quality = 0.99: * HA SER 44 + H LYS 48 OK 99 100 100 99 4.2-4.8 6395/6434=76...(8) HA SER 103 - H LEU 108 far 0 63 0 - 6.6-7.0 HA ASP 41 - H LYS 48 far 0 97 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 6431 from nnoeabs.peaks (4.22, 8.51, 121.41 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.99: * HA PHE 45 + H LYS 48 OK 99 100 100 99 3.5-4.0 1019=55, 10469/1183=46...(17) HA PHE 43 - H LYS 48 far 0 83 0 - 6.4-6.8 HB THR 92 - H LEU 108 far 0 36 0 - 7.3-7.8 HA ILE 101 - H LEU 108 far 0 62 0 - 9.1-9.5 HB THR 102 - H LEU 108 far 0 53 0 - 9.2-11.3 HA THR 102 - H LEU 108 far 0 63 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6432 from nnoeabs.peaks (8.54, 8.51, 121.41 ppm; diagonal): 2 out of 2 assignments used, quality = 0.72: H LYS 48 + H LYS 48 OK 57 57 - 100 H LEU 108 + H LEU 108 OK 34 34 - 100 Reference assignment not found: H MET 46 - H LYS 48 Peak 6433 from nnoeabs.peaks (3.90, 8.51, 121.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + H LYS 48 OK 100 100 100 100 4.0-4.4 3.6/6434=100...(13) HA TYR 112 - H LEU 108 far 0 57 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 6434 from nnoeabs.peaks (7.99, 8.51, 121.41 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.93: * H GLN 47 + H LYS 48 OK 93 100 100 93 2.6-2.8 6412=63, 4.0/1108=31...(13) H THR 51 - H LYS 48 far 0 76 0 - 4.7-4.9 H ALA 104 - H LEU 108 far 0 60 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 6435 from nnoeabs.peaks (3.80, 8.51, 121.41 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 47 + H LYS 48 OK 100 100 100 100 3.5-3.5 3.6=100 HA3 GLY 50 - H LYS 48 far 0 73 0 - 5.8-6.3 HA THR 110 - H LEU 108 far 0 51 0 - 7.0-7.3 HA LEU 66 - H LEU 108 far 0 34 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 6436 from nnoeabs.peaks (2.36, 8.51, 121.41 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 47 + H LYS 48 OK 98 100 100 98 4.0-4.2 1108=66, 4.0/6434=50...(11) HB3 GLN 47 + H LYS 48 OK 77 78 100 98 3.1-3.7 1.8/1108=59, 4.7=57...(10) HG3 MET 59 - H LEU 108 far 0 31 0 - 4.5-7.2 HG2 MET 59 - H LEU 108 far 0 37 0 - 4.8-7.6 HG2 MET 46 - H LYS 48 far 0 57 0 - 4.8-5.2 HB ILE 91 - H LEU 108 far 0 31 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 6437 from nnoeabs.peaks (2.33, 8.51, 121.41 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + H LYS 48 OK 98 100 100 98 3.1-3.7 1.8/1108=58, 4.7=56...(10) HB2 GLN 47 + H LYS 48 OK 75 78 100 96 4.0-4.2 4.7=56, 4.0/6434=49...(10) Violated in 0 structures by 0.00 A. Peak 6438 from nnoeabs.peaks (2.42, 8.51, 121.41 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + H LYS 48 OK 100 100 100 100 1.8-2.5 4.9=54, 3.0/1108=52...(22) * HG2 GLN 47 + H LYS 48 OK 99 100 100 99 3.0-3.8 4.9=54, 3.0/1108=52...(20) QE MET 46 - H LYS 48 far 0 99 0 - 6.3-6.6 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 6439 from nnoeabs.peaks (2.42, 8.51, 121.41 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + H LYS 48 OK 100 100 100 100 1.8-2.5 4.9=54, 3.0/1108=52...(22) HG2 GLN 47 + H LYS 48 OK 99 100 100 99 3.0-3.8 4.9=54, 3.0/1108=52...(20) QE MET 46 - H LYS 48 far 0 99 0 - 6.3-6.6 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 6442 from nnoeabs.peaks (3.95, 8.51, 121.41 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 48 + H LYS 48 OK 100 100 100 100 2.8-2.9 3.0=100 HA PHE 106 - H LEU 108 far 0 62 0 - 4.7-5.0 HB3 SER 103 - H LEU 108 far 0 59 0 - 7.0-7.8 HA LYS 86 - H LEU 108 far 0 44 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 6443 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 48 + H LYS 48 OK 96 99 100 97 2.2-2.5 3.8=56, 2.9/1183=36...(16) * HB2 LYS 48 + H LYS 48 OK 95 100 100 95 3.5-3.6 3.8=56, 2.9/1183=36...(12) HB3 GLN 111 - H LEU 108 far 0 31 0 - 6.4-6.9 HG LEU 69 - H LEU 108 far 0 59 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 6444 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 48 + H LYS 48 OK 97 100 100 97 2.2-2.5 3.8=56, 2.9/1183=36...(16) HB2 LYS 48 + H LYS 48 OK 94 99 100 95 3.5-3.6 3.8=56, 2.9/1183=36...(12) HB ILE 101 - H LEU 108 far 0 36 0 - 6.3-6.8 HB3 GLN 111 - H LEU 108 far 0 41 0 - 6.4-6.9 HG LEU 69 - H LEU 108 far 0 53 0 - 6.5-6.9 HB3 LEU 69 - H LEU 108 far 0 29 0 - 8.6-9.0 HB3 ARG 89 - H LEU 108 far 0 37 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6445 from nnoeabs.peaks (1.45, 8.51, 121.41 ppm; 4.44 A increased from 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 48 + H LYS 48 OK 100 100 100 100 2.4-4.3 1172=100, 1.8/1183=85...(20) HG12 ILE 91 - H LEU 108 far 0 41 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 6446 from nnoeabs.peaks (1.60, 8.51, 121.41 ppm; 3.45 A): 3 out of 7 assignments used, quality = 0.99: * HG3 LYS 48 + H LYS 48 OK 94 100 95 99 2.8-4.1 1183=58, 1.8/1172=47...(22) HG LEU 108 + H LEU 108 OK 61 61 100 100 1.7-1.9 2.1/3501=55, 2.1/3509=55...(20) HG3 ARG 49 + H LYS 48 OK 39 95 55 74 3.3-6.5 1274/6453=34, 3493=19...(12) HG3 ARG 109 - H LEU 108 far 0 41 0 - 7.0-7.3 HB2 LEU 97 - H LEU 108 far 0 62 0 - 7.3-8.2 HB3 LEU 64 - H LEU 108 far 0 53 0 - 7.3-8.2 HB2 LEU 79 - H LEU 108 far 0 61 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6447 from nnoeabs.peaks (1.67, 8.51, 121.41 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 48 + H LYS 48 OK 100 100 100 100 2.0-4.2 3.0/1183=56, 3.0/1172=52...(26) HD3 LYS 48 + H LYS 48 OK 99 99 100 100 1.9-4.0 3.0/1183=56, 3.0/1172=52...(26) HB2 PRO 57 - H LEU 108 far 0 51 0 - 6.7-7.4 HG LEU 97 - H LEU 108 far 0 48 0 - 7.4-8.3 HB2 LEU 95 - H LEU 108 far 0 63 0 - 9.4-10.5 HB2 LYS 114 - H LEU 108 far 0 53 0 - 9.5-10.5 HG2 ARG 89 - H LEU 108 far 0 63 0 - 9.5-11.6 HG13 ILE 136 - H LEU 108 far 0 56 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6448 from nnoeabs.peaks (1.67, 8.51, 121.41 ppm; 5.72 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 48 + H LYS 48 OK 100 100 100 100 1.9-4.0 3.0/1183=94, 3.0/1172=91...(26) HD2 LYS 48 + H LYS 48 OK 99 99 100 100 2.0-4.2 3.0/1183=94, 3.0/1172=91...(26) HB2 PRO 57 - H LEU 108 far 0 41 0 - 6.7-7.4 HG LEU 97 - H LEU 108 far 0 57 0 - 7.4-8.3 HB2 LEU 95 - H LEU 108 far 0 61 0 - 9.4-10.5 HB2 LYS 114 - H LEU 108 far 0 42 0 - 9.5-10.5 HG2 ARG 89 - H LEU 108 far 0 61 0 - 9.5-11.6 HG13 ILE 136 - H LEU 108 far 0 47 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6451 from nnoeabs.peaks (7.39, 8.51, 121.41 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + H LYS 48 OK 100 100 100 100 2.3-2.8 6453=100, 4.9/1183=25...(14) H LYS 114 - H LEU 108 far 0 63 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (7.39, 7.39, 115.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 49 + H ARG 49 OK 100 100 - 100 H LYS 114 + H LYS 114 OK 100 100 - 100 Peak 6453 from nnoeabs.peaks (8.51, 7.39, 115.67 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.95: * H LYS 48 + H ARG 49 OK 95 100 100 95 2.3-2.8 6451=78, 1183/4.9=21...(14) H GLN 111 - H LYS 114 far 0 80 0 - 4.6-5.1 H MET 46 - H ARG 49 far 0 57 0 - 4.6-5.3 H LEU 108 - H LYS 114 far 0 100 0 - 8.8-9.6 H VAL 80 - H LYS 114 far 0 88 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6454 from nnoeabs.peaks (3.95, 7.39, 115.67 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 48 + H ARG 49 OK 100 100 100 100 3.4-3.6 3.6=100 HA PHE 106 - H LYS 114 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6455 from nnoeabs.peaks (1.87, 7.39, 115.67 ppm; 4.07 A increased from 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + H ARG 49 OK 99 100 100 99 3.1-4.3 4.3=85, 3.8/6453=62...(12) HB3 LYS 48 + H ARG 49 OK 99 99 100 99 2.7-4.2 4.3=85, 3.8/6453=62...(13) HB3 GLN 111 - H LYS 114 far 0 59 0 - 4.9-6.1 HG LEU 69 - H LYS 114 far 0 97 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 6456 from nnoeabs.peaks (1.87, 7.39, 115.67 ppm; 4.07 A increased from 3.42 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 48 + H ARG 49 OK 99 100 100 99 2.7-4.2 4.3=85, 3.8/6453=62...(13) HB2 LYS 48 + H ARG 49 OK 99 99 100 99 3.1-4.3 4.3=85, 3.8/6453=62...(12) HB3 GLN 111 - H LYS 114 far 0 75 0 - 4.9-6.1 HG LEU 69 - H LYS 114 far 0 91 0 - 8.0-9.2 HB3 LEU 69 - H LYS 114 far 0 56 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 6457 from nnoeabs.peaks (1.45, 7.39, 115.67 ppm; 3.65 A increased from 3.25 A): 2 out of 3 assignments used, quality = 0.98: HB3 LYS 114 + H LYS 114 OK 97 97 100 100 3.6-3.7 1.8/7404=90, 3754=85...(16) * HG2 LYS 48 + H ARG 49 OK 41 100 45 92 2.2-5.5 1172/6453=42, 4.9=41...(9) HB3 LEU 66 - H LYS 114 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 6458 from nnoeabs.peaks (1.60, 7.39, 115.67 ppm; 4.32 A increased from 3.64 A): 2 out of 6 assignments used, quality = 0.98: HG3 ARG 49 + H ARG 49 OK 95 95 100 100 1.3-4.2 1.8/6466=95, 1274=88...(17) * HG3 LYS 48 + H ARG 49 OK 69 100 70 99 2.3-5.0 4.9=68, 1183/6453=63...(11) HG3 ARG 109 - H LYS 114 far 0 75 0 - 6.6-9.3 HB2 LEU 79 - H LYS 114 far 0 99 0 - 7.0-8.6 HG LEU 108 - H LYS 114 far 0 99 0 - 9.6-10.7 HB3 LEU 64 - H LYS 114 far 0 91 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6463 from nnoeabs.peaks (4.27, 7.39, 115.67 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 49 + H ARG 49 OK 100 100 100 100 2.8-2.9 2.9=100 HA2 GLY 50 - H ARG 49 far 0 97 0 - 5.0-5.3 HA PRO 118 - H LYS 114 far 0 98 0 - 8.7-10.0 HA PRO 118 - H ARG 49 far 0 99 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 6464 from nnoeabs.peaks (1.74, 7.39, 115.67 ppm; 3.48 A increased from 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 49 + H ARG 49 OK 100 100 100 100 2.1-3.4 3.7=81, 1.8/6465=70...(17) HB3 ARG 109 - H LYS 114 far 0 84 0 - 7.7-8.8 HG LEU 66 - H LYS 114 far 0 88 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 6465 from nnoeabs.peaks (1.34, 7.39, 115.67 ppm; 3.56 A increased from 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + H ARG 49 OK 100 100 100 100 3.1-3.6 3.7=86, 1.8/6464=75...(18) Violated in 1 structures by 0.00 A. Peak 6466 from nnoeabs.peaks (1.39, 7.39, 115.67 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.99: * HG2 ARG 49 + H ARG 49 OK 99 100 100 99 2.5-3.3 1265=67, 3.0/6464=53...(14) HD2 LYS 114 - H LYS 114 far 12 80 15 - 3.2-5.3 HG LEU 116 - H LYS 114 far 0 89 0 - 5.6-6.7 HB2 ARG 109 - H LYS 114 far 0 99 0 - 6.8-8.8 HG LEU 132 - H LYS 114 far 0 97 0 - 8.4-9.5 HB2 LEU 69 - H LYS 114 far 0 100 0 - 9.0-10.2 HG2 ARG 49 - H LYS 114 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 6467 from nnoeabs.peaks (1.61, 7.39, 115.67 ppm; 4.20 A increased from 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + H ARG 49 OK 100 100 100 100 1.3-4.2 1.8/6466=93, 1274=89...(17) HG3 LYS 48 + H ARG 49 OK 51 95 55 98 2.3-5.0 4.9=63, 1183/6453=55...(11) HB2 LEU 79 - H LYS 114 far 0 84 0 - 7.0-8.6 HG LEU 108 - H LYS 114 far 0 99 0 - 9.6-10.7 HB3 LEU 64 - H LYS 114 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6468 from nnoeabs.peaks (2.07, 7.39, 115.67 ppm; 5.04 A increased from 4.74 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 49 + H ARG 49 OK 100 100 100 100 2.0-5.0 10664=100, 3.0/6466=92...(14) HB2 PRO 52 - H ARG 49 far 0 90 0 - 6.0-7.0 HG2 PRO 118 - H ARG 49 far 0 90 0 - 6.7-7.8 HG2 PRO 118 - H LYS 114 far 0 89 0 - 7.5-9.0 HG2 GLU 122 - H ARG 49 far 0 99 0 - 8.1-11.4 HD2 ARG 49 - H LYS 114 far 0 100 0 - 9.0-13.5 HB VAL 53 - H ARG 49 far 0 65 0 - 9.0-10.8 HB VAL 53 - H LYS 114 far 0 65 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6469 from nnoeabs.peaks (3.08, 7.39, 115.67 ppm; 5.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 49 + H ARG 49 OK 100 100 100 100 3.0-4.5 3.0/6466=96...(16) HA TYR 119 - H ARG 49 far 0 100 0 - 9.2-10.3 HD3 ARG 49 - H LYS 114 far 0 100 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 6470 from nnoeabs.peaks (7.66, 7.39, 115.67 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + H ARG 49 OK 100 100 100 100 2.4-2.7 6472=100, 6484/8208=41...(14) Violated in 0 structures by 0.00 A. Peak 6471 from nnoeabs.peaks (7.66, 7.66, 106.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + H GLY 50 OK 100 100 - 100 Peak 6472 from nnoeabs.peaks (7.39, 7.66, 106.82 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + H GLY 50 OK 100 100 100 100 2.4-2.7 6470=91, 8208/6484=38...(14) Violated in 0 structures by 0.00 A. Peak 6473 from nnoeabs.peaks (4.27, 7.66, 106.82 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 49 + H GLY 50 OK 99 100 100 99 3.0-3.4 3.6=80, 2.9/6472=54...(10) HA2 GLY 50 + H GLY 50 OK 97 97 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 6474 from nnoeabs.peaks (1.74, 7.66, 106.82 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + H GLY 50 OK 100 100 100 100 3.6-4.2 4.7=84, 6464/6472=75...(13) Violated in 0 structures by 0.00 A. Peak 6475 from nnoeabs.peaks (1.34, 7.66, 106.82 ppm; 4.77 A increased from 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + H GLY 50 OK 100 100 100 100 4.4-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 6476 from nnoeabs.peaks (1.39, 7.66, 106.82 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + H GLY 50 OK 100 100 100 100 3.0-4.6 1.8/6477=86...(12) Violated in 0 structures by 0.00 A. Peak 6477 from nnoeabs.peaks (1.61, 7.66, 106.82 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + H GLY 50 OK 100 100 100 100 2.9-4.2 1.8/6476=69, 3.0/6474=61...(15) HG3 LYS 48 - H GLY 50 poor 19 95 20 - 4.4-6.7 Violated in 0 structures by 0.00 A. Peak 6480 from nnoeabs.peaks (4.26, 7.66, 106.82 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 50 + H GLY 50 OK 100 100 100 100 2.8-3.0 2.9=100 HA ARG 49 + H GLY 50 OK 97 97 100 100 3.0-3.4 3.6=91, 2.9/6472=58...(10) Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (3.82, 7.66, 106.82 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 50 + H GLY 50 OK 100 100 100 100 2.3-2.4 2.9=100 HA GLN 47 - H GLY 50 poor 14 73 35 55 3.5-4.0 3.6/9805=21...(8) HD2 PRO 118 - H GLY 50 far 0 99 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (8.01, 7.66, 106.82 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + H GLY 50 OK 100 100 100 100 2.0-2.7 6484=100, 8208/6472=30...(15) H GLN 47 - H GLY 50 far 0 76 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (8.01, 8.01, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 51 + H THR 51 OK 100 100 - 100 Peak 6484 from nnoeabs.peaks (7.66, 8.01, 109.39 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + H THR 51 OK 100 100 100 100 2.0-2.7 6482=99, 6472/8208=30...(15) Violated in 0 structures by 0.00 A. Peak 6485 from nnoeabs.peaks (4.26, 8.01, 109.39 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 50 + H THR 51 OK 100 100 100 100 3.4-3.5 3.6=100 HA ARG 49 - H THR 51 far 0 97 0 - 4.4-5.1 HA PRO 118 - H THR 51 far 0 87 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 6486 from nnoeabs.peaks (3.82, 8.01, 109.39 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.99: * HA3 GLY 50 + H THR 51 OK 99 100 100 99 3.0-3.2 3.6=94, 2.9/6484=64...(6) HA GLN 47 + H THR 51 OK 47 73 100 64 2.8-3.3 10458/8218=17...(8) HD2 PRO 118 - H THR 51 far 0 99 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 6487 from nnoeabs.peaks (4.72, 8.01, 109.39 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + H THR 51 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6488 from nnoeabs.peaks (4.36, 8.01, 109.39 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + H THR 51 OK 100 100 100 100 3.2-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 6489 from nnoeabs.peaks (0.96, 8.01, 109.39 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 51 + H THR 51 OK 99 100 100 99 2.1-2.3 1317=82, 8192/6484=33...(18) Violated in 0 structures by 0.00 A. Peak 6490 from nnoeabs.peaks (8.69, 8.69, 121.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 53 + H VAL 53 OK 100 100 - 100 Peak 6491 from nnoeabs.peaks (4.10, 8.69, 121.53 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 52 + H VAL 53 OK 100 100 100 100 2.2-2.3 3.6=100 HA VAL 53 + H VAL 53 OK 87 87 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6492 from nnoeabs.peaks (2.05, 8.69, 121.53 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + H VAL 53 OK 100 100 100 100 3.6-4.4 3.9=100 HD2 ARG 49 - H VAL 53 far 0 90 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 6493 from nnoeabs.peaks (1.94, 8.69, 121.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 52 + H VAL 53 OK 100 100 100 100 2.8-4.0 3.9=100 HG2 PRO 52 + H VAL 53 OK 83 100 100 83 4.6-5.8 ~9845=62, 1365/3.0=30...(5) HB ILE 56 - H VAL 53 far 0 87 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (1.94, 8.69, 121.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 52 + H VAL 53 OK 100 100 100 100 2.8-4.0 3.9=100 * HG2 PRO 52 + H VAL 53 OK 83 100 100 83 4.6-5.8 ~9845=62, 1365/3.0=30...(5) HB ILE 56 - H VAL 53 far 0 89 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6498 from nnoeabs.peaks (4.08, 8.69, 121.53 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 53 + H VAL 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 52 + H VAL 53 OK 87 87 100 100 2.2-2.3 3.6=100 HD3 PRO 118 - H VAL 53 far 0 92 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6499 from nnoeabs.peaks (2.10, 8.69, 121.53 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 53 + H VAL 53 OK 100 100 100 100 2.2-2.7 3.9=100 HD2 ARG 49 - H VAL 53 far 0 65 0 - 7.0-10.5 HG2 PRO 118 - H VAL 53 far 0 97 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 6500 from nnoeabs.peaks (0.91, 8.69, 121.53 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + H VAL 53 OK 100 100 100 100 3.6-3.8 4.0=100 QG2 VAL 63 - H VAL 53 far 0 81 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6501 from nnoeabs.peaks (1.05, 8.69, 121.53 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 53 + H VAL 53 OK 100 100 100 100 1.9-2.9 1396=100, 1397/3.0=73...(8) HG3 LYS 114 - H VAL 53 far 0 100 0 - 9.4-11.7 QD2 LEU 26 - H VAL 53 far 0 81 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 6506 from nnoeabs.peaks (8.66, 8.66, 123.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 56 + H ILE 56 OK 100 100 - 100 Peak 6507 from nnoeabs.peaks (4.69, 8.66, 123.65 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + H ILE 56 OK 100 100 100 100 2.1-2.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6508 from nnoeabs.peaks (1.77, 8.66, 123.65 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 55 + H ILE 56 OK 100 100 100 100 2.3-4.0 4.4=100 HG2 PRO 57 - H ILE 56 far 0 98 0 - 6.8-7.0 HB2 PRO 12 - H ILE 56 far 0 92 0 - 8.7-19.1 Violated in 0 structures by 0.00 A. Peak 6514 from nnoeabs.peaks (1.95, 8.66, 123.65 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 56 + H ILE 56 OK 100 100 100 100 2.3-2.8 4.0=100 HB3 PRO 52 - H ILE 56 far 0 87 0 - 9.0-11.6 HG2 PRO 12 - H ILE 56 far 0 60 0 - 9.7-20.2 HG2 PRO 52 - H ILE 56 far 0 89 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 6515 from nnoeabs.peaks (0.86, 8.66, 123.65 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 56 + H ILE 56 OK 100 100 100 100 3.6-3.9 4.0=100 QD1 LEU 64 - H ILE 56 far 0 99 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 6516 from nnoeabs.peaks (1.20, 8.66, 123.65 ppm; 6.60 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 56 + H ILE 56 OK 100 100 100 100 2.0-4.2 4.8=100 HG13 ILE 56 + H ILE 56 OK 100 100 100 100 2.4-3.9 4.8=100 QD1 LEU 26 + H ILE 56 OK 64 78 100 82 5.3-6.6 10584/4.0=44...(7) QG2 THR 107 - H ILE 56 far 0 85 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6517 from nnoeabs.peaks (1.20, 8.66, 123.65 ppm; 6.60 A): 3 out of 4 assignments used, quality = 1.00: HG12 ILE 56 + H ILE 56 OK 100 100 100 100 2.0-4.2 4.8=100 * HG13 ILE 56 + H ILE 56 OK 100 100 100 100 2.4-3.9 4.8=100 QD1 LEU 26 + H ILE 56 OK 67 81 100 83 5.3-6.6 10584/4.0=46...(7) QG2 THR 107 - H ILE 56 far 0 83 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6518 from nnoeabs.peaks (0.60, 8.66, 123.65 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + H ILE 56 OK 100 100 100 100 3.3-4.5 5.0=100 QG2 ILE 58 + H ILE 56 OK 50 85 90 65 6.7-7.6 3.2/9825=42, 3.2/9825=39 QD1 LEU 66 + H ILE 56 OK 24 81 30 99 6.7-7.8 ~8400=81, ~8400=80...(7) Violated in 0 structures by 0.00 A. Peak 6519 from nnoeabs.peaks (8.03, 8.03, 120.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ILE 58 + H ILE 58 OK 100 100 - 100 H ARG 144 + H ARG 144 OK 97 97 - 100 Peak 6520 from nnoeabs.peaks (4.41, 8.03, 120.66 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 57 + H ILE 58 OK 100 100 100 100 2.3-2.3 3.6=100 HA ILE 58 + H ILE 58 OK 76 76 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6521 from nnoeabs.peaks (1.65, 8.03, 120.66 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 57 + H ILE 58 OK 100 100 100 100 4.1-4.2 3.9=100 HB2 ARG 145 + H ARG 144 OK 79 80 100 98 6.3-6.9 4945/4.6=75, ~10516=74 HG2 ARG 140 - H ARG 144 far 5 97 5 - 6.5-12.4 HB2 LYS 114 - H ILE 58 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 6527 from nnoeabs.peaks (4.43, 8.03, 120.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 58 + H ILE 58 OK 100 100 100 100 2.8-2.8 3.0=100 HA PRO 57 + H ILE 58 OK 76 76 100 100 2.3-2.3 3.6=100 HA ASP 137 - H ARG 144 far 0 53 0 - 7.8-13.0 Violated in 0 structures by 0.00 A. Peak 6528 from nnoeabs.peaks (1.70, 8.03, 120.66 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 58 + H ILE 58 OK 100 100 100 100 2.5-2.6 3.9=100 HB3 ARG 144 + H ARG 144 OK 56 56 100 100 2.3-3.9 4.0=95, 1.8/7878=79...(17) HG3 ARG 141 - H ARG 144 far 0 82 0 - 5.1-10.3 HG LEU 66 - H ILE 58 far 0 76 0 - 8.5-10.1 HG LEU 26 - H ILE 58 far 0 96 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 6529 from nnoeabs.peaks (0.58, 8.03, 120.66 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + H ILE 58 OK 100 100 100 100 3.8-3.8 4.0=100 QD1 ILE 58 + H ILE 58 OK 83 83 100 100 2.9-3.6 4.9=100 QD1 ILE 56 + H ILE 58 OK 54 85 100 64 5.9-6.4 ~11204=40, ~8270=33, ~9679=8 QD1 LEU 66 - H ILE 58 far 15 100 15 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 6530 from nnoeabs.peaks (1.28, 8.03, 120.66 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 58 + H ILE 58 OK 100 100 100 100 2.0-2.2 4.5=100 HG13 ILE 58 + H ILE 58 OK 100 100 100 100 3.3-3.7 4.5=100 HG2 LYS 61 - H ILE 58 far 0 83 0 - 8.9-10.8 HG3 LYS 61 - H ILE 58 far 0 68 0 - 9.1-10.8 QG2 THR 102 - H ARG 144 far 0 84 0 - 9.2-16.5 QG2 THR 102 - H ILE 58 far 0 89 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 6531 from nnoeabs.peaks (1.29, 8.03, 120.66 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + H ILE 58 OK 100 100 100 100 3.3-3.7 4.5=100 HG12 ILE 58 + H ILE 58 OK 100 100 100 100 2.0-2.2 4.5=100 HG2 LYS 61 - H ILE 58 far 0 71 0 - 8.9-10.8 QG2 THR 102 - H ARG 144 far 0 74 0 - 9.2-16.5 QG2 THR 102 - H ILE 58 far 0 78 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 6532 from nnoeabs.peaks (0.56, 8.03, 120.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + H ILE 58 OK 100 100 100 100 2.9-3.6 4.9=100 QG2 ILE 58 + H ILE 58 OK 83 83 100 100 3.8-3.8 4.0=100 QD1 LEU 66 - H ILE 58 far 13 87 15 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 6534 from nnoeabs.peaks (8.97, 8.97, 125.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H MET 59 OK 100 100 - 100 Peak 6536 from nnoeabs.peaks (4.43, 8.97, 125.89 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 58 + H MET 59 OK 100 100 100 100 2.2-2.2 1552=100, 1562/1568=53...(14) HA PRO 57 - H MET 59 far 0 76 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 6537 from nnoeabs.peaks (1.70, 8.97, 125.89 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + H MET 59 OK 100 100 100 100 4.4-4.4 4.4=100 HG LEU 97 - H MET 59 far 0 89 0 - 6.8-7.8 HB3 LEU 95 - H MET 59 far 0 100 0 - 7.2-7.7 HG LEU 66 - H MET 59 far 0 76 0 - 7.9-10.0 HG LEU 26 - H MET 59 far 0 96 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 6538 from nnoeabs.peaks (0.58, 8.97, 125.89 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + H MET 59 OK 100 100 100 100 3.1-3.3 1568=100, 1562/1552=68...(13) QD1 ILE 58 + H MET 59 OK 83 83 100 100 3.8-4.1 1592=73, 3.1/1568=71...(18) QD1 ILE 56 - H MET 59 far 0 85 0 - 6.5-7.2 QD1 LEU 66 - H MET 59 far 0 100 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (1.28, 8.97, 125.89 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + H MET 59 OK 100 100 100 100 4.9-5.2 3.2/1568=100...(11) HG13 ILE 58 + H MET 59 OK 100 100 100 100 5.7-5.8 3.2/1568=100...(12) HG3 LYS 61 - H MET 59 far 10 68 15 - 7.3-9.0 HG2 LYS 61 - H MET 59 far 4 83 5 - 7.2-9.1 HB3 LEU 97 - H MET 59 far 3 63 5 - 7.4-8.6 QB ALA 104 - H MET 59 far 0 100 0 - 7.4-8.3 QG2 THR 102 - H MET 59 far 0 89 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 6540 from nnoeabs.peaks (1.29, 8.97, 125.89 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + H MET 59 OK 100 100 100 100 5.7-5.8 3.2/1568=100...(12) HG12 ILE 58 + H MET 59 OK 100 100 100 100 4.9-5.2 3.2/1568=100...(11) HG2 LYS 61 - H MET 59 far 4 71 5 - 7.2-9.1 QB ALA 104 - H MET 59 far 0 98 0 - 7.4-8.3 QG2 THR 102 - H MET 59 far 0 78 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (0.56, 8.97, 125.89 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + H MET 59 OK 100 100 100 100 3.8-4.1 1592=95, 3.1/1568=70...(18) QG2 ILE 58 + H MET 59 OK 83 83 100 100 3.1-3.3 4.3=82, 3.2/1552=66...(13) QD1 LEU 66 - H MET 59 far 0 87 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (4.56, 8.97, 125.89 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 59 + H MET 59 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 97 - H MET 59 far 0 99 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 6543 from nnoeabs.peaks (1.92, 8.97, 125.89 ppm; 4.69 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 59 + H MET 59 OK 100 100 100 100 2.2-3.5 3.9=100 HB2 GLN 62 - H MET 59 far 0 99 0 - 5.9-6.0 HB3 GLN 111 - H MET 59 far 0 81 0 - 7.2-8.5 HG2 PRO 12 - H MET 59 far 0 99 0 - 7.6-14.9 HB ILE 101 - H MET 59 far 0 87 0 - 7.7-9.0 HG3 PRO 12 - H MET 59 far 0 100 0 - 8.5-16.6 Violated in 0 structures by 0.00 A. Peak 6544 from nnoeabs.peaks (1.78, 8.97, 125.89 ppm; 4.70 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 59 + H MET 59 OK 100 100 100 100 2.3-3.5 3.9=100 HG2 PRO 57 - H MET 59 far 0 99 0 - 6.5-6.8 HB2 PRO 12 - H MET 59 far 0 87 0 - 7.8-15.3 HG LEU 95 - H MET 59 far 0 85 0 - 9.0-9.3 HB3 ARG 55 - H MET 59 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 6547 from nnoeabs.peaks (1.99, 8.97, 125.89 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * QE MET 59 + H MET 59 OK 100 100 100 100 4.4-5.5 6.2=100 HB VAL 63 + H MET 59 OK 100 100 100 100 5.2-5.5 8363/3.6=99, 3.0/8298=99...(8) QE MET 11 - H MET 59 far 9 95 10 - 7.1-11.4 HB2 GLN 111 - H MET 59 far 0 99 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 6549 from nnoeabs.peaks (9.31, 9.31, 129.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + H ALA 60 OK 100 100 - 100 Peak 6551 from nnoeabs.peaks (4.56, 9.31, 129.85 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + H ALA 60 OK 100 100 100 100 2.1-2.2 3.6=100 HA LEU 97 - H ALA 60 far 0 99 0 - 6.1-6.7 HA PRO 98 - H ALA 60 far 0 95 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6554 from nnoeabs.peaks (2.38, 9.31, 129.85 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 59 + H ALA 60 OK 100 100 100 100 3.8-5.1 4.6=100 HG3 MET 59 + H ALA 60 OK 100 100 100 100 2.5-5.3 4.6=100 HG2 GLN 25 - H ALA 60 far 0 100 0 - 9.6-12.9 HG3 MET 11 - H ALA 60 far 0 99 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 6555 from nnoeabs.peaks (2.39, 9.31, 129.85 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 59 + H ALA 60 OK 100 100 100 100 2.5-5.3 4.6=100 HG2 MET 59 + H ALA 60 OK 100 100 100 100 3.8-5.1 4.6=100 HG2 GLN 25 - H ALA 60 far 0 100 0 - 9.6-12.9 HG3 MET 11 - H ALA 60 far 0 96 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 6557 from nnoeabs.peaks (3.96, 9.31, 129.85 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 60 + H ALA 60 OK 100 100 100 100 2.3-2.3 2.8=100 HB3 SER 103 - H ALA 60 far 0 99 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 6558 from nnoeabs.peaks (1.34, 9.31, 129.85 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + H ALA 60 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6559 from nnoeabs.peaks (8.42, 9.31, 129.85 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + H ALA 60 OK 100 100 100 100 2.5-2.6 4.6=100 H SER 103 - H ALA 60 far 0 68 0 - 6.4-9.7 Violated in 0 structures by 0.00 A. Peak 6560 from nnoeabs.peaks (8.42, 8.42, 109.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + H LYS 61 OK 100 100 - 100 Peak 6561 from nnoeabs.peaks (9.31, 8.42, 109.22 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + H LYS 61 OK 100 100 100 100 2.5-2.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6562 from nnoeabs.peaks (3.96, 8.42, 109.22 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + H LYS 61 OK 100 100 100 100 2.8-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (1.34, 8.42, 109.22 ppm; 3.81 A increased from 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + H LYS 61 OK 100 100 100 100 3.6-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 6564 from nnoeabs.peaks (3.62, 8.42, 109.22 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + H LYS 61 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 6565 from nnoeabs.peaks (1.96, 8.42, 109.22 ppm; 4.27 A increased from 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + H LYS 61 OK 100 100 100 100 4.0-4.1 3.8=100 HB3 PRO 98 - H LYS 61 far 0 99 0 - 8.1-9.4 HB3 MET 11 - H LYS 61 far 0 100 0 - 8.3-12.9 HB ILE 56 - H LYS 61 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6566 from nnoeabs.peaks (2.07, 8.42, 109.22 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + H LYS 61 OK 100 100 100 100 3.5-3.8 3.8=100 HG3 PRO 98 - H LYS 61 far 0 90 0 - 6.1-7.1 HB3 GLN 62 - H LYS 61 far 0 100 0 - 6.3-6.4 HG2 PRO 98 - H LYS 61 far 0 63 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 6567 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 3.88 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 61 + H LYS 61 OK 99 99 100 100 2.7-4.4 4.9=51, 1.8/1682=36...(30) * HG2 LYS 61 + H LYS 61 OK 95 100 95 99 2.7-4.6 4.9=51, 1.8/1682=36...(30) HG13 ILE 58 - H LYS 61 far 0 71 0 - 6.2-6.8 HG12 ILE 58 - H LYS 61 far 0 83 0 - 6.8-7.2 QG2 THR 102 - H LYS 61 far 0 100 0 - 6.8-10.1 QB ALA 104 - H LYS 61 far 0 90 0 - 8.0-8.7 HB3 LEU 97 - H LYS 61 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 6568 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 3.92 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 61 + H LYS 61 OK 100 100 100 100 2.7-4.4 4.9=52, 1.8/1682=37...(30) HG2 LYS 61 + H LYS 61 OK 94 99 95 100 2.7-4.6 4.9=52, 1.8/1682=36...(30) HG12 ILE 101 - H LYS 61 far 0 63 0 - 4.9-5.8 HG12 ILE 58 - H LYS 61 far 0 68 0 - 6.8-7.2 QG2 THR 102 - H LYS 61 far 0 98 0 - 6.8-10.1 QB ALA 104 - H LYS 61 far 0 78 0 - 8.0-8.7 HB3 LEU 97 - H LYS 61 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 6569 from nnoeabs.peaks (1.59, 8.42, 109.22 ppm; 5.60 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 61 + H LYS 61 OK 100 100 100 100 2.6-5.4 6.2=74, 3.0/6568=48...(28) * HD2 LYS 61 + H LYS 61 OK 100 100 100 100 4.1-5.5 6.2=74, 3.0/6568=48...(28) HB2 LEU 97 - H LYS 61 far 0 96 0 - 7.1-8.0 HB3 LEU 64 - H LYS 61 far 0 76 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 6570 from nnoeabs.peaks (1.59, 8.42, 109.22 ppm; 5.60 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 61 + H LYS 61 OK 100 100 100 100 2.6-5.4 6.2=74, 3.0/6568=48...(28) HD2 LYS 61 + H LYS 61 OK 100 100 100 100 4.1-5.5 6.2=74, 3.0/6568=48...(28) HB2 LEU 97 - H LYS 61 far 0 96 0 - 7.1-8.0 HB3 LEU 64 - H LYS 61 far 0 76 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 6573 from nnoeabs.peaks (7.73, 8.42, 109.22 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + H LYS 61 OK 100 100 100 100 2.5-2.6 3.3=100 H SER 100 - H LYS 61 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 6574 from nnoeabs.peaks (7.73, 7.73, 119.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 62 + H GLN 62 OK 100 100 - 100 Peak 6575 from nnoeabs.peaks (8.42, 7.73, 119.01 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + H GLN 62 OK 100 100 100 100 2.5-2.6 3.3=100 Violated in 0 structures by 0.00 A. Peak 6576 from nnoeabs.peaks (3.62, 7.73, 119.01 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + H GLN 62 OK 100 100 100 100 3.1-3.2 3.5=100 HD3 PRO 12 - H GLN 62 far 0 63 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 6577 from nnoeabs.peaks (1.96, 7.73, 119.01 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + H GLN 62 OK 100 100 100 100 4.4-4.5 4.6=100 HB3 PRO 98 - H GLN 62 far 0 99 0 - 8.0-9.3 HB ILE 56 - H GLN 62 far 0 100 0 - 8.7-9.4 HB3 MET 11 - H GLN 62 far 0 100 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 6578 from nnoeabs.peaks (2.07, 7.73, 119.01 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 61 + H GLN 62 OK 100 100 100 100 3.7-3.9 4.6=98, 8332/8294=53...(11) HB3 GLN 62 + H GLN 62 OK 100 100 100 100 3.9-3.9 4.0=100 HG3 PRO 98 - H GLN 62 far 0 90 0 - 6.4-7.3 HG2 PRO 98 - H GLN 62 far 0 63 0 - 7.3-7.9 HB3 GLN 25 - H GLN 62 far 0 78 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 6579 from nnoeabs.peaks (1.26, 7.73, 119.01 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HG2 LYS 61 + H GLN 62 OK 100 100 100 100 4.4-5.9 1683/3.5=51, 1682/3.3=50...(16) HG3 LYS 61 + H GLN 62 OK 99 99 100 100 4.4-5.6 6567/3.3=51, 1694/3.5=50...(16) HG12 ILE 58 + H GLN 62 OK 83 83 100 100 6.3-6.6 3.2/8337=100...(10) HG13 ILE 58 + H GLN 62 OK 71 71 100 100 5.8-6.4 3.2/8337=100...(10) HB3 LEU 97 - H GLN 62 far 0 99 0 - 8.2-9.0 QB ALA 104 - H GLN 62 far 0 90 0 - 8.4-9.0 QG2 THR 102 - H GLN 62 far 0 100 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 6580 from nnoeabs.peaks (1.26, 7.73, 119.01 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HG3 LYS 61 + H GLN 62 OK 100 100 100 100 4.4-5.6 6568/3.3=51, 1694/3.5=50...(16) HG2 LYS 61 + H GLN 62 OK 99 99 100 100 4.4-5.9 1683/3.5=50, 1682/3.3=50...(16) HG12 ILE 58 + H GLN 62 OK 68 68 100 100 6.3-6.6 3.2/8337=100...(10) HG12 ILE 101 + H GLN 62 OK 39 63 100 62 5.9-6.7 ~10541=36, 2.1/10543=24 HB3 LEU 97 - H GLN 62 far 0 100 0 - 8.2-9.0 QB ALA 104 - H GLN 62 far 0 78 0 - 8.4-9.0 QG2 THR 102 - H GLN 62 far 0 98 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 6585 from nnoeabs.peaks (4.66, 7.73, 119.01 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + H GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 HA MET 11 - H GLN 62 far 0 100 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 6586 from nnoeabs.peaks (1.93, 7.73, 119.01 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 62 + H GLN 62 OK 100 100 100 100 3.1-3.2 4.0=100 HB2 MET 59 - H GLN 62 far 0 99 0 - 5.0-5.8 HG2 PRO 12 - H GLN 62 far 0 100 0 - 5.7-11.8 HG3 PRO 12 - H GLN 62 far 0 100 0 - 6.6-13.2 HB3 PRO 98 - H GLN 62 far 0 71 0 - 8.0-9.3 HB ILE 101 - H GLN 62 far 0 71 0 - 8.7-9.4 HB ILE 56 - H GLN 62 far 0 60 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 6587 from nnoeabs.peaks (2.07, 7.73, 119.01 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 62 + H GLN 62 OK 100 100 100 100 3.9-3.9 4.0=100 HB3 LYS 61 + H GLN 62 OK 99 100 100 100 3.7-3.9 4.6=98, 8332/8294=53...(11) HG3 PRO 98 - H GLN 62 far 0 97 0 - 6.4-7.3 HG2 PRO 98 - H GLN 62 far 0 76 0 - 7.3-7.9 HB3 GLN 25 - H GLN 62 far 0 65 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 6588 from nnoeabs.peaks (2.29, 7.73, 119.01 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 62 + H GLN 62 OK 98 100 100 98 3.3-3.6 4.9=94, 9852/8315=23...(8) * HG2 GLN 62 + H GLN 62 OK 98 100 100 98 2.5-2.7 4.9=94, 9852/8315=23...(7) Violated in 0 structures by 0.00 A. Peak 6589 from nnoeabs.peaks (2.29, 7.73, 119.01 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + H GLN 62 OK 98 100 100 98 3.3-3.6 4.9=94, 9852/8315=23...(8) HG2 GLN 62 + H GLN 62 OK 98 100 100 98 2.5-2.7 4.9=94, 9852/8315=23...(7) Violated in 0 structures by 0.00 A. Peak 6592 from nnoeabs.peaks (6.86, 6.86, 111.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 62 + HE21 GLN 62 OK 100 100 - 100 HD22 ASN 54 + HD22 ASN 54 OK 35 35 - 100 Peak 6595 from nnoeabs.peaks (1.93, 6.86, 111.72 ppm; 5.51 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.9-4.3 4.6=100 HB3 PRO 52 - HD22 ASN 54 poor 16 43 60 63 3.2-8.5 10447/3.5=28...(6) HG2 PRO 52 - HD22 ASN 54 poor 13 42 60 50 2.7-8.8 ~10447=19, 10447/3.5=17...(6) HG2 PRO 12 - HE21 GLN 62 far 5 100 5 - 4.9-15.9 HG3 PRO 12 - HE21 GLN 62 far 5 100 5 - 4.9-17.5 HB2 MET 59 - HE21 GLN 62 far 0 99 0 - 7.6-9.8 HB3 PRO 98 - HE21 GLN 62 far 0 71 0 - 7.7-9.0 HB ILE 56 - HD22 ASN 54 far 0 22 0 - 8.7-12.4 QE MET 68 - HE21 GLN 62 far 0 85 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 6596 from nnoeabs.peaks (2.07, 6.86, 111.72 ppm; 6.80 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 1.9-3.6 4.6=100 HB3 GLN 25 - HE21 GLN 62 poor 20 65 30 - 6.4-8.7 HB2 PRO 52 - HD22 ASN 54 poor 13 40 50 63 4.7-10.3 ~10447=31, 2.3/11659=22...(5) HB3 LYS 61 - HE21 GLN 62 far 10 100 10 - 6.8-7.9 HB VAL 53 - HD22 ASN 54 far 2 22 10 - 7.1-9.7 HG3 PRO 98 - HE21 GLN 62 far 0 97 0 - 7.6-8.8 HG2 PRO 98 - HE21 GLN 62 far 0 76 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6597 from nnoeabs.peaks (2.29, 6.86, 111.72 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HG3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.7-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 6598 from nnoeabs.peaks (2.29, 6.86, 111.72 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.7-3.7 3.5=100 HG2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6599 from nnoeabs.peaks (7.47, 6.86, 111.72 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 62 + HE21 GLN 62 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 25 - HE21 GLN 62 far 0 68 0 - 4.0-9.0 HE21 GLN 47 - HD22 ASN 54 far 0 42 0 - 5.7-14.7 Violated in 0 structures by 0.00 A. Peak 6600 from nnoeabs.peaks (7.47, 7.47, 111.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 62 + HE22 GLN 62 OK 100 100 - 100 HE21 GLN 47 + HE21 GLN 47 OK 63 63 - 100 Peak 6603 from nnoeabs.peaks (1.93, 7.47, 111.72 ppm; 5.03 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 3.1-4.4 4.6=100 HB3 PRO 52 + HE21 GLN 47 OK 22 64 65 52 3.7-7.6 1.8/6604=23, 8181/1.7=20...(4) HG2 PRO 52 - HE21 GLN 47 far 9 63 15 - 4.3-9.2 HG2 PRO 12 - HE22 GLN 62 far 5 100 5 - 4.6-15.3 HG3 PRO 12 - HE22 GLN 62 far 5 100 5 - 4.3-16.8 HB2 MET 59 - HE22 GLN 62 far 0 99 0 - 6.6-9.3 HB3 PRO 98 - HE22 GLN 62 far 0 71 0 - 8.6-9.8 QE MET 68 - HE22 GLN 62 far 0 85 0 - 9.0-10.4 HB ILE 56 - HE22 GLN 62 far 0 60 0 - 9.6-10.3 HB2 LYS 24 - HE22 GLN 62 far 0 68 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 6604 from nnoeabs.peaks (2.07, 7.47, 111.72 ppm; 4.57 A): 2 out of 9 assignments used, quality = 0.99: * HB3 GLN 62 + HE22 GLN 62 OK 99 100 100 99 1.9-3.2 4.6=98, 8343/8340=53 HB2 PRO 52 + HE21 GLN 47 OK 35 60 70 82 2.8-6.3 10472/5.1=45...(6) HB3 GLN 25 - HE22 GLN 62 far 3 65 5 - 4.9-7.3 HB VAL 53 - HE21 GLN 47 far 0 35 0 - 6.6-10.3 HB3 LYS 61 - HE22 GLN 62 far 0 100 0 - 7.0-8.3 HD2 ARG 49 - HE21 GLN 47 far 0 70 0 - 7.7-11.7 HG3 PRO 98 - HE22 GLN 62 far 0 97 0 - 8.3-9.2 HG2 PRO 98 - HE22 GLN 62 far 0 76 0 - 9.1-10.1 HB2 LEU 26 - HE22 GLN 62 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6605 from nnoeabs.peaks (2.29, 7.47, 111.72 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HG3 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.4-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 6606 from nnoeabs.peaks (2.29, 7.47, 111.72 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.4-3.7 3.5=100 HG2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6607 from nnoeabs.peaks (6.86, 7.47, 111.72 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 62 + HE22 GLN 62 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 47 + HE21 GLN 47 OK 48 48 100 100 1.7-1.7 1.7=100 HD22 ASN 54 - HE21 GLN 47 far 0 53 0 - 5.7-14.7 HZ PHE 23 - HE22 GLN 62 far 0 76 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 6608 from nnoeabs.peaks (8.29, 8.29, 127.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 64 + H LEU 64 OK 100 100 - 100 Peak 6609 from nnoeabs.peaks (4.03, 8.29, 127.59 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 63 + H LEU 64 OK 100 100 100 100 2.2-2.3 3.6=100 HB THR 107 - H LEU 64 far 0 98 0 - 8.4-9.1 HA GLN 25 - H LEU 64 far 0 89 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 6610 from nnoeabs.peaks (1.99, 8.29, 127.59 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 63 + H LEU 64 OK 100 100 100 100 3.5-3.8 4.4=100 QE MET 59 - H LEU 64 far 5 100 5 - 4.8-6.6 HB2 GLN 111 - H LEU 64 far 0 99 0 - 7.0-7.6 QE MET 11 - H LEU 64 far 0 96 0 - 8.3-13.2 Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (0.91, 8.29, 127.59 ppm; 4.71 A): 3 out of 10 assignments used, quality = 1.00: * QG1 VAL 63 + H LEU 64 OK 100 100 100 100 4.1-4.3 4.4=100 HB2 LEU 64 + H LEU 64 OK 96 96 100 100 3.1-3.4 3.8=100 QG2 VAL 63 + H LEU 64 OK 83 83 100 100 2.0-2.5 4.3=100 QD1 LEU 97 - H LEU 64 poor 17 68 25 - 4.7-5.9 QD2 LEU 29 - H LEU 64 far 0 99 0 - 5.6-6.1 QD1 ILE 101 - H LEU 64 far 0 81 0 - 6.9-8.0 QG1 VAL 53 - H LEU 64 far 0 100 0 - 7.1-8.0 QG2 ILE 101 - H LEU 64 far 0 73 0 - 7.8-8.8 HB2 LEU 108 - H LEU 64 far 0 78 0 - 8.4-9.8 QG2 ILE 91 - H LEU 64 far 0 83 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6612 from nnoeabs.peaks (0.93, 8.29, 127.59 ppm; 4.67 A): 3 out of 7 assignments used, quality = 1.00: * QG2 VAL 63 + H LEU 64 OK 100 100 100 100 2.0-2.5 4.3=100 HB2 LEU 64 + H LEU 64 OK 99 99 100 100 3.1-3.4 3.8=100 QG1 VAL 63 + H LEU 64 OK 83 83 100 100 4.1-4.3 4.4=100 QD2 LEU 29 - H LEU 64 far 0 96 0 - 5.6-6.1 QG1 VAL 53 - H LEU 64 far 0 81 0 - 7.1-8.0 HB2 LEU 108 - H LEU 64 far 0 100 0 - 8.4-9.8 QG2 ILE 91 - H LEU 64 far 0 100 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6613 from nnoeabs.peaks (4.17, 8.29, 127.59 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + H LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6614 from nnoeabs.peaks (0.92, 8.29, 127.59 ppm; 4.73 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + H LEU 64 OK 100 100 100 100 3.1-3.4 3.8=100 QG2 VAL 63 + H LEU 64 OK 99 99 100 100 2.0-2.5 4.3=100 QG1 VAL 63 + H LEU 64 OK 96 96 100 100 4.1-4.3 4.4=100 QD2 LEU 29 - H LEU 64 far 0 100 0 - 5.6-6.1 QG1 VAL 53 - H LEU 64 far 0 95 0 - 7.1-8.0 HB2 LEU 108 - H LEU 64 far 0 97 0 - 8.4-9.8 QG2 ILE 91 - H LEU 64 far 0 99 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6615 from nnoeabs.peaks (1.62, 8.29, 127.59 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 64 + H LEU 64 OK 100 100 100 100 2.1-2.1 3.8=100 HB2 LEU 97 - H LEU 64 far 0 97 0 - 7.5-8.9 HB3 LEU 26 - H LEU 64 far 0 85 0 - 8.3-8.9 HG LEU 108 - H LEU 64 far 0 98 0 - 8.6-10.4 HD3 LYS 61 - H LEU 64 far 0 76 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 6616 from nnoeabs.peaks (1.14, 8.29, 127.59 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 64 + H LEU 64 OK 100 100 100 100 3.5-4.0 5.2=100 QD1 LEU 69 + H LEU 64 OK 53 63 100 85 6.7-7.0 11376/9845=48...(6) QG2 THR 92 - H LEU 64 far 0 90 0 - 7.8-8.3 QG2 THR 18 - H LEU 64 far 0 100 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 6617 from nnoeabs.peaks (0.63, 8.29, 127.59 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + H LEU 64 OK 100 100 100 100 3.8-4.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 6618 from nnoeabs.peaks (0.86, 8.29, 127.59 ppm; 5.11 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + H LEU 64 OK 100 100 100 100 4.2-4.3 4.5=100 QG2 ILE 56 + H LEU 64 OK 99 99 100 99 2.2-2.7 11010/3.8=80...(14) QD2 LEU 97 + H LEU 64 OK 77 95 100 82 4.5-5.3 1814/3.0=36, 1848=27...(8) QD1 LEU 97 + H LEU 64 OK 65 81 95 85 4.7-5.9 ~1814=25, ~1849=25...(11) QD1 ILE 101 - H LEU 64 far 0 68 0 - 6.9-8.0 QG2 ILE 101 - H LEU 64 far 0 76 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (9.19, 9.19, 124.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + H ASP 65 OK 100 100 - 100 Peak 6622 from nnoeabs.peaks (4.17, 9.19, 124.99 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.95: * HA LEU 64 + H ASP 65 OK 95 100 100 95 2.1-2.2 1815=82, 3.9/1855=22...(9) HA PHE 67 - H ASP 65 far 0 76 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 6623 from nnoeabs.peaks (0.92, 9.19, 124.99 ppm; 3.92 A increased from 3.69 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + H ASP 65 OK 99 100 100 99 3.5-3.8 3.0/6622=74, 4.4=70...(12) QD2 LEU 29 + H ASP 65 OK 99 100 100 99 3.5-4.4 2.1/8072=60, 8059/3.0=55...(11) QG2 VAL 63 + H ASP 65 OK 94 99 100 96 4.0-4.3 11453=62, 1807/4.6=39...(7) QG1 VAL 63 - H ASP 65 far 0 96 0 - 5.5-5.9 QG2 ILE 91 - H ASP 65 far 0 99 0 - 6.5-6.8 HB2 LEU 108 - H ASP 65 far 0 97 0 - 6.9-8.3 QG1 VAL 53 - H ASP 65 far 0 95 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 6624 from nnoeabs.peaks (1.62, 9.19, 124.99 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + H ASP 65 OK 100 100 100 100 4.3-4.5 4.4=100 HB2 LEU 97 - H ASP 65 far 0 97 0 - 6.5-7.3 HG LEU 108 - H ASP 65 far 0 98 0 - 7.7-9.4 HB3 LEU 26 - H ASP 65 far 0 85 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 6625 from nnoeabs.peaks (1.14, 9.19, 124.99 ppm; 4.07 A increased from 3.83 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 64 + H ASP 65 OK 100 100 100 100 3.5-3.9 3.7/6622=66, 2.1/1855=61...(12) QD1 LEU 69 + H ASP 65 OK 49 63 100 78 4.1-4.6 2.1/9878=26...(11) QG2 THR 92 - H ASP 65 far 0 90 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 6626 from nnoeabs.peaks (0.63, 9.19, 124.99 ppm; 4.80 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + H ASP 65 OK 100 100 100 100 4.5-4.8 4.0/6622=79, 1843/4.4=72...(14) Violated in 0 structures by 0.00 A. Peak 6627 from nnoeabs.peaks (0.86, 9.19, 124.99 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.99: * QD1 LEU 64 + H ASP 65 OK 97 100 100 97 2.0-2.3 1855=67, 3.9/6622=36...(14) QD2 LEU 97 + H ASP 65 OK 54 95 100 57 2.9-3.5 1855=33, 1849/6622=18...(8) QD1 LEU 97 - H ASP 65 far 8 81 10 - 3.6-4.7 QG2 ILE 56 - H ASP 65 far 0 99 0 - 5.0-5.6 QD1 ILE 101 - H ASP 65 far 0 68 0 - 6.7-7.4 QG2 ILE 101 - H ASP 65 far 0 76 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6628 from nnoeabs.peaks (4.35, 9.19, 124.99 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 65 + H ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 96 - H ASP 65 far 0 78 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 6629 from nnoeabs.peaks (2.47, 9.19, 124.99 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.96: * HB2 ASP 65 + H ASP 65 OK 96 100 100 96 2.5-3.6 4.0=64, 1.8/6630=64...(7) Violated in 1 structures by 0.01 A. Peak 6630 from nnoeabs.peaks (3.04, 9.19, 124.99 ppm; 3.76 A increased from 3.54 A): 1 out of 4 assignments used, quality = 0.99: * HB3 ASP 65 + H ASP 65 OK 99 100 100 99 2.4-3.6 4.0=81, 1.8/6629=81...(8) HB2 PHE 67 - H ASP 65 far 0 100 0 - 8.0-8.6 HB3 ASP 30 - H ASP 65 far 0 68 0 - 9.0-9.9 HD3 ARG 35 - H ASP 65 far 0 68 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 6631 from nnoeabs.peaks (7.64, 9.19, 124.99 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 66 + H ASP 65 OK 100 100 100 100 4.1-4.4 4.4=100 H LEU 97 - H ASP 65 far 0 95 0 - 5.4-5.9 H LYS 93 - H ASP 65 far 0 89 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 6632 from nnoeabs.peaks (7.64, 7.64, 123.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 66 + H LEU 66 OK 100 100 - 100 Peak 6634 from nnoeabs.peaks (4.35, 7.64, 123.68 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 65 + H LEU 66 OK 99 100 100 99 2.2-2.3 1860=80, 10901/11443=33...(14) HA TYR 70 - H LEU 66 far 0 60 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (2.47, 7.64, 123.68 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + H LEU 66 OK 100 100 100 100 3.9-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6636 from nnoeabs.peaks (3.04, 7.64, 123.68 ppm; 4.72 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASP 65 + H LEU 66 OK 100 100 100 100 3.8-4.4 4.6=100 HB2 PHE 67 + H LEU 66 OK 66 100 70 94 5.0-5.5 3.7/6646=70, 4.4/6662=29...(10) HD3 ARG 35 - H LEU 66 far 0 68 0 - 7.0-11.0 HB3 ASP 30 - H LEU 66 far 0 68 0 - 8.9-9.6 HB2 TYR 27 - H LEU 66 far 0 87 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6637 from nnoeabs.peaks (3.82, 7.64, 123.68 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 66 + H LEU 66 OK 100 100 100 100 2.7-2.9 2.8=100 HA MET 68 - H LEU 66 far 0 87 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 6638 from nnoeabs.peaks (1.57, 7.64, 123.68 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + H LEU 66 OK 100 100 100 100 2.2-2.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 6639 from nnoeabs.peaks (1.45, 7.64, 123.68 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + H LEU 66 OK 100 100 100 100 3.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 6640 from nnoeabs.peaks (1.72, 7.64, 123.68 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + H LEU 66 OK 100 100 100 100 2.4-3.9 2.1/1906=67, 2.1/1914=57...(15) HB3 LEU 95 - H LEU 66 far 0 81 0 - 6.9-7.4 Violated in 3 structures by 0.04 A. Peak 6641 from nnoeabs.peaks (0.57, 7.64, 123.68 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + H LEU 66 OK 100 100 100 100 3.3-3.7 1906=100, 2.1/6640=75...(9) QD1 ILE 56 + H LEU 66 OK 26 81 40 82 3.9-5.3 10911/11443=55...(7) QD1 ILE 58 - H LEU 66 far 0 87 0 - 7.3-8.0 QG2 ILE 58 - H LEU 66 far 0 100 0 - 9.2-9.6 QG1 VAL 71 - H LEU 66 far 0 99 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 6642 from nnoeabs.peaks (0.67, 7.64, 123.68 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + H LEU 66 OK 100 100 100 100 1.9-3.9 1914=71, 2.1/1906=68...(13) QD2 LEU 39 + H LEU 66 OK 97 100 100 97 3.0-3.4 8121/11443=44...(13) HB3 LEU 116 - H LEU 66 far 0 97 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 6643 from nnoeabs.peaks (7.29, 7.64, 123.68 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 67 + H LEU 66 OK 100 100 100 100 2.5-2.9 6646=100, 8408/8379=61...(16) QD TYR 115 - H LEU 66 far 0 92 0 - 5.8-7.5 H ASP 30 - H LEU 66 far 0 89 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 6644 from nnoeabs.peaks (7.07, 7.64, 123.68 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + H LEU 66 OK 100 100 100 100 4.3-4.5 6662=100, 6659/6646=100...(7) QD TYR 70 - H LEU 66 far 5 97 5 - 7.3-9.0 QE PHE 67 - H LEU 66 far 0 95 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6645 from nnoeabs.peaks (7.29, 7.29, 113.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 67 + H PHE 67 OK 100 100 - 100 Peak 6646 from nnoeabs.peaks (7.64, 7.29, 113.07 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 66 + H PHE 67 OK 100 100 100 100 2.5-2.9 6643=71, 8379/8408=50...(16) Violated in 0 structures by 0.00 A. Peak 6647 from nnoeabs.peaks (3.82, 7.29, 113.07 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 66 + H PHE 67 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 68 - H PHE 67 far 0 87 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 6648 from nnoeabs.peaks (1.57, 7.29, 113.07 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + H PHE 67 OK 100 100 100 100 2.4-2.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 6649 from nnoeabs.peaks (1.45, 7.29, 113.07 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + H PHE 67 OK 100 100 100 100 3.1-3.6 4.4=94, 3.9/6646=58...(12) Violated in 0 structures by 0.00 A. Peak 6650 from nnoeabs.peaks (1.72, 7.29, 113.07 ppm; 4.88 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + H PHE 67 OK 100 100 100 100 4.4-4.8 2.9/6649=77...(13) HB3 LEU 95 - H PHE 67 far 0 81 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 6651 from nnoeabs.peaks (0.57, 7.29, 113.07 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + H PHE 67 OK 100 100 100 100 4.5-4.6 1907/3.6=91, 2.1/6650=83...(16) QD1 ILE 56 - H PHE 67 far 4 81 5 - 5.7-6.8 QG1 VAL 71 - H PHE 67 far 0 99 0 - 7.8-8.0 QD1 ILE 58 - H PHE 67 far 0 87 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6652 from nnoeabs.peaks (0.67, 7.29, 113.07 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + H PHE 67 OK 100 100 100 100 1.8-2.1 8132=56, 8128/2.8=46...(23) ! QD2 LEU 66 - H PHE 67 far 15 100 15 - 3.9-4.7 HB3 LEU 116 - H PHE 67 far 0 97 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 6653 from nnoeabs.peaks (4.19, 7.29, 113.07 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 67 + H PHE 67 OK 100 100 100 100 2.7-2.8 2.8=100 HA LEU 64 - H PHE 67 far 0 76 0 - 7.5-7.9 HA PHE 38 - H PHE 67 far 0 71 0 - 8.1-8.6 HA PHE 43 - H PHE 67 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6654 from nnoeabs.peaks (3.04, 7.29, 113.07 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.99: * HB2 PHE 67 + H PHE 67 OK 98 100 100 98 2.4-2.8 3.7=73, 1.8/6655=69...(14) HB3 ASP 65 + H PHE 67 OK 28 100 30 94 3.8-5.0 3.0/8398=40, 4.6/6646=28...(19) HD3 ARG 35 - H PHE 67 far 0 68 0 - 4.7-9.2 HB3 ASP 30 - H PHE 67 far 0 68 0 - 7.1-8.1 HB2 TYR 27 - H PHE 67 far 0 87 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 6655 from nnoeabs.peaks (2.95, 7.29, 113.07 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.98: * HB3 PHE 67 + H PHE 67 OK 98 100 100 98 2.3-2.6 3.7=78, 1.8/6654=57...(13) HB2 TYR 115 - H PHE 67 far 0 100 0 - 7.3-8.5 HB2 ASP 30 - H PHE 67 far 0 68 0 - 7.8-9.5 HA VAL 71 - H PHE 67 far 0 83 0 - 8.7-8.9 HB3 TYR 27 - H PHE 67 far 0 89 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 6656 from nnoeabs.peaks (6.82, 7.29, 113.07 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + H PHE 67 OK 100 100 100 100 4.0-4.2 4.3=96, 2.6/6655=81...(12) Violated in 0 structures by 0.00 A. Peak 6659 from nnoeabs.peaks (7.07, 7.29, 113.07 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.99: * H MET 68 + H PHE 67 OK 99 100 100 99 2.8-3.0 6664=92, 6667/6655=32...(17) QE PHE 67 - H PHE 67 far 0 95 0 - 6.1-6.2 QD TYR 70 - H PHE 67 far 0 97 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 6660 from nnoeabs.peaks (8.63, 7.29, 113.07 ppm; 4.44 A increased from 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + H PHE 67 OK 100 100 100 100 4.1-4.3 6681=98, 6677/6659=78...(16) H LEU 42 - H PHE 67 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 6661 from nnoeabs.peaks (7.07, 7.07, 117.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 68 + H MET 68 OK 100 100 - 100 Peak 6662 from nnoeabs.peaks (7.64, 7.07, 117.96 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + H MET 68 OK 100 100 100 100 4.3-4.5 6644=100, 6646/6659=100...(7) H LEU 97 - H MET 68 far 0 95 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 6663 from nnoeabs.peaks (3.82, 7.07, 117.96 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + H MET 68 OK 98 100 100 98 4.4-4.7 3.6/6659=75...(10) HA MET 68 + H MET 68 OK 87 87 100 100 2.8-2.8 2.9=100 HA LEU 72 - H MET 68 far 0 71 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 6664 from nnoeabs.peaks (7.29, 7.07, 117.96 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 67 + H MET 68 OK 100 100 100 100 2.8-3.0 6659=100, 6655/6667=34...(17) H ASP 30 - H MET 68 far 0 89 0 - 5.9-6.8 H ARG 35 - H MET 68 far 0 83 0 - 8.5-9.2 QD TYR 115 - H MET 68 far 0 92 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 6665 from nnoeabs.peaks (4.19, 7.07, 117.96 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 67 + H MET 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 64 - H MET 68 far 0 76 0 - 7.4-7.8 HG1 THR 74 - H MET 68 far 0 73 0 - 8.9-9.2 HA PHE 38 - H MET 68 far 0 71 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 6666 from nnoeabs.peaks (3.04, 7.07, 117.96 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 67 + H MET 68 OK 97 100 100 97 3.7-4.0 1.8/6667=63, 4.4=58...(10) HB3 ASP 65 + H MET 68 OK 93 100 100 93 2.7-3.8 11480/6673=36...(14) HD3 ARG 35 - H MET 68 far 0 68 0 - 5.0-9.6 HB3 ASP 30 - H MET 68 far 0 68 0 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 6667 from nnoeabs.peaks (2.95, 7.07, 117.96 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 67 + H MET 68 OK 99 100 100 99 2.3-2.6 4.4=78, 6655/6659=68...(10) HB2 ASP 30 - H MET 68 far 0 68 0 - 6.5-7.7 HA VAL 71 - H MET 68 far 0 83 0 - 7.2-7.3 HB2 TYR 115 - H MET 68 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6668 from nnoeabs.peaks (6.82, 7.07, 117.96 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 67 + H MET 68 OK 99 100 100 99 2.4-3.0 2.6/6667=65, 4.8=57...(14) Violated in 0 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (3.84, 7.07, 117.96 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 68 + H MET 68 OK 100 100 100 100 2.8-2.8 2.9=100 HA LEU 66 - H MET 68 far 13 87 15 - 4.4-4.7 HA LEU 72 - H MET 68 far 0 99 0 - 8.7-8.8 HA LYS 36 - H MET 68 far 0 65 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 6672 from nnoeabs.peaks (1.66, 7.07, 117.96 ppm; 3.69 A increased from 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + H MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 LEU 95 - H MET 68 far 0 100 0 - 4.7-5.2 HB VAL 71 - H MET 68 far 0 100 0 - 5.0-5.2 HB3 LEU 26 - H MET 68 far 0 68 0 - 7.1-7.5 HG LEU 26 - H MET 68 far 0 65 0 - 8.1-8.5 HG LEU 97 - H MET 68 far 0 78 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6673 from nnoeabs.peaks (1.82, 7.07, 117.96 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.98: * HB3 MET 68 + H MET 68 OK 98 100 100 98 2.3-2.4 1967=75, 2.9/6674=43...(10) HB3 LEU 72 - H MET 68 far 0 92 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 6674 from nnoeabs.peaks (2.43, 7.07, 117.96 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + H MET 68 OK 100 100 100 100 2.4-2.7 1975=85, 1.8/1983=70...(17) HG3 GLN 25 - H MET 68 far 0 60 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 6675 from nnoeabs.peaks (2.54, 7.07, 117.96 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + H MET 68 OK 100 100 100 100 3.7-3.9 1983=100, 1.8/6674=84...(15) Violated in 0 structures by 0.00 A. Peak 6676 from nnoeabs.peaks (1.91, 7.07, 117.96 ppm; 4.42 A increased from 4.16 A): 1 out of 2 assignments used, quality = 1.00: * QE MET 68 + H MET 68 OK 100 100 100 100 4.1-4.2 1991=100, 1992/2.9=86...(16) HB3 LEU 69 - H MET 68 far 0 100 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 6677 from nnoeabs.peaks (8.63, 7.07, 117.96 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H MET 68 OK 100 100 100 100 2.6-2.8 6683=83, 8466/8443=42...(17) Violated in 0 structures by 0.00 A. Peak 6678 from nnoeabs.peaks (7.49, 7.07, 117.96 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + H MET 68 OK 100 100 100 100 4.6-4.7 6703/6677=79...(13) HE22 GLN 25 - H MET 68 far 0 97 0 - 6.9-9.3 HE22 GLN 62 - H MET 68 far 0 90 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6679 from nnoeabs.peaks (8.63, 8.63, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H LEU 69 OK 100 100 - 100 Peak 6680 from nnoeabs.peaks (3.82, 8.63, 118.02 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + H LEU 69 OK 100 100 100 100 3.3-3.6 1879=100, 3.6/6660=61...(12) HA MET 68 + H LEU 69 OK 87 87 100 100 3.5-3.5 3.6=100 HA LEU 72 - H LEU 69 far 0 71 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 6681 from nnoeabs.peaks (7.29, 8.63, 118.02 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 67 + H LEU 69 OK 100 100 100 100 4.1-4.3 6660=100, 6659/6677=79...(16) QD TYR 115 - H LEU 69 far 0 92 0 - 8.1-9.3 H ASP 30 - H LEU 69 far 0 89 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 6682 from nnoeabs.peaks (4.19, 8.63, 118.02 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 67 + H LEU 69 OK 100 100 100 100 4.4-4.6 3.6/6677=100...(11) HA LEU 64 + H LEU 69 OK 54 76 100 71 7.0-7.2 9838/8466=57...(4) HG1 THR 74 - H LEU 69 far 0 73 0 - 7.8-8.0 HA TRP 88 - H LEU 69 far 0 73 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6683 from nnoeabs.peaks (7.07, 8.63, 118.02 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + H LEU 69 OK 100 100 100 100 2.6-2.8 6677=100, 8443/8466=47...(17) QD TYR 70 - H LEU 69 far 0 97 0 - 6.2-6.6 QE PHE 67 - H LEU 69 far 0 95 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 6684 from nnoeabs.peaks (3.84, 8.63, 118.02 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 68 + H LEU 69 OK 100 100 100 100 3.5-3.5 3.6=100 HA LEU 66 + H LEU 69 OK 87 87 100 100 3.3-3.6 1879=76, 3.6/6660=57...(12) HA LEU 72 - H LEU 69 far 0 99 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 6685 from nnoeabs.peaks (1.66, 8.63, 118.02 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + H LEU 69 OK 100 100 100 100 3.4-3.5 1966=92, 1.8/6686=74...(12) HB2 LEU 95 - H LEU 69 far 0 100 0 - 4.6-5.0 HB VAL 71 - H LEU 69 far 0 100 0 - 4.8-5.0 HG LEU 97 - H LEU 69 far 0 78 0 - 7.3-7.8 HB3 LEU 26 - H LEU 69 far 0 68 0 - 8.8-9.3 HG LEU 26 - H LEU 69 far 0 65 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 6686 from nnoeabs.peaks (1.82, 8.63, 118.02 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 68 + H LEU 69 OK 100 100 100 100 2.6-2.8 1974=87, 1.8/6685=77...(10) HB3 LEU 72 - H LEU 69 far 0 92 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 6687 from nnoeabs.peaks (2.43, 8.63, 118.02 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + H LEU 69 OK 100 100 100 100 4.5-4.6 1982=100, 1.8/1990=100...(16) HG3 GLN 25 - H LEU 69 far 0 60 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 6688 from nnoeabs.peaks (2.54, 8.63, 118.02 ppm; 5.78 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + H LEU 69 OK 100 100 100 100 5.0-5.1 1990=100, 8427/8466=98...(15) Violated in 0 structures by 0.00 A. Peak 6689 from nnoeabs.peaks (1.91, 8.63, 118.02 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 69 + H LEU 69 OK 100 100 100 100 3.2-3.3 4.0=100 * QE MET 68 + H LEU 69 OK 100 100 100 100 4.3-4.4 1998=76, 1992/3.6=67...(16) HB3 GLN 111 - H LEU 69 far 0 98 0 - 8.5-9.4 HB2 MET 59 - H LEU 69 far 0 96 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 6690 from nnoeabs.peaks (4.00, 8.63, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 69 + H LEU 69 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6691 from nnoeabs.peaks (1.38, 8.63, 118.02 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + H LEU 69 OK 100 100 100 100 2.0-2.0 4.0=71, 3.2/6694=49...(20) HG LEU 116 - H LEU 69 far 0 85 0 - 5.9-6.7 HB2 ARG 35 - H LEU 69 far 0 81 0 - 7.9-10.9 HB3 LEU 39 - H LEU 69 far 0 99 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 6692 from nnoeabs.peaks (1.90, 8.63, 118.02 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + H LEU 69 OK 100 100 100 100 3.2-3.3 4.0=100 QE MET 68 + H LEU 69 OK 100 100 100 100 4.3-4.4 1998=77, 1992/3.6=68...(16) HB3 GLN 111 - H LEU 69 far 0 99 0 - 8.5-9.4 HB2 MET 59 - H LEU 69 far 0 93 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 6693 from nnoeabs.peaks (1.86, 8.63, 118.02 ppm; 4.60 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.99: * HG LEU 69 + H LEU 69 OK 99 100 100 99 4.5-4.5 4.6=99 Violated in 0 structures by 0.00 A. Peak 6694 from nnoeabs.peaks (1.17, 8.63, 118.02 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + H LEU 69 OK 100 100 100 100 2.8-2.9 2036=87, 2037/2.9=68...(21) HG LEU 64 - H LEU 69 far 0 63 0 - 5.6-6.0 QD1 LEU 26 - H LEU 69 far 0 95 0 - 6.4-7.1 HB2 LEU 72 - H LEU 69 far 0 100 0 - 6.8-7.0 QG2 THR 92 - H LEU 69 far 0 96 0 - 7.1-7.4 HB3 LEU 108 - H LEU 69 far 0 83 0 - 7.6-9.0 HG2 LYS 76 - H LEU 69 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 6695 from nnoeabs.peaks (1.01, 8.63, 118.02 ppm; 3.76 A increased from 3.54 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + H LEU 69 OK 100 100 100 100 3.8-3.9 2044=75, 2.1/6694=71...(16) QD1 LEU 116 + H LEU 69 OK 81 83 100 98 3.3-4.0 6709/6703=59, 10221=32...(16) QD2 LEU 116 - H LEU 69 far 0 100 0 - 5.1-5.7 HB2 LEU 116 - H LEU 69 far 0 63 0 - 6.7-7.7 HB2 LEU 39 - H LEU 69 far 0 60 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6696 from nnoeabs.peaks (7.49, 8.63, 118.02 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + H LEU 69 OK 100 100 100 100 2.9-3.0 6703=100, 6722/6720=40...(18) HE22 GLN 25 - H LEU 69 far 0 97 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 6697 from nnoeabs.peaks (8.30, 8.63, 118.02 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + H LEU 69 OK 100 100 100 100 3.9-4.0 6720=100, 6722/6703=91...(17) H LEU 64 - H LEU 69 far 0 99 0 - 8.8-9.1 H LEU 39 - H LEU 69 far 0 68 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 6698 from nnoeabs.peaks (7.49, 7.49, 118.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + H TYR 70 OK 100 100 - 100 Peak 6699 from nnoeabs.peaks (3.82, 7.49, 118.24 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 66 + H TYR 70 OK 100 100 100 100 4.0-4.3 1879/6703=72...(14) HA MET 68 + H TYR 70 OK 87 87 100 100 4.7-4.8 3.6/6703=86...(16) HA LEU 72 - H TYR 70 far 0 71 0 - 7.3-7.4 HD2 PRO 118 - H TYR 70 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6700 from nnoeabs.peaks (4.19, 7.49, 118.24 ppm; 4.58 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 67 + H TYR 70 OK 100 100 100 100 3.8-4.0 1930=68, 3.6/6678=56...(16) HG1 THR 74 - H TYR 70 far 0 73 0 - 5.8-6.2 HA LEU 64 - H TYR 70 far 0 76 0 - 9.4-9.8 HA PHE 38 - H TYR 70 far 0 71 0 - 9.5-9.9 HA TRP 88 - H TYR 70 far 0 73 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6701 from nnoeabs.peaks (7.07, 7.49, 118.24 ppm; 6.37 A): 3 out of 3 assignments used, quality = 1.00: * H MET 68 + H TYR 70 OK 100 100 100 100 4.6-4.7 6678=100, 6677/6703=99...(13) QD TYR 70 + H TYR 70 OK 97 97 100 100 3.8-4.2 4.4=100 QE PHE 67 + H TYR 70 OK 46 95 50 98 6.7-7.1 5.6/6700=69...(7) Violated in 0 structures by 0.00 A. Peak 6702 from nnoeabs.peaks (3.84, 7.49, 118.24 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + H TYR 70 OK 100 100 100 100 4.7-4.8 6719/6722=82...(16) HA LEU 66 + H TYR 70 OK 87 87 100 100 4.0-4.3 9372/9399=61...(14) HA LEU 72 - H TYR 70 far 0 99 0 - 7.3-7.4 HD2 PRO 118 - H TYR 70 far 0 95 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6703 from nnoeabs.peaks (8.63, 7.49, 118.24 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H TYR 70 OK 100 100 100 100 2.9-3.0 6696=87, 6720/6722=37...(18) Violated in 0 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (4.00, 7.49, 118.24 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + H TYR 70 OK 100 100 100 100 3.6-3.6 3.6=100 HA MET 113 - H TYR 70 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (1.38, 7.49, 118.24 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 69 + H TYR 70 OK 100 100 100 100 2.9-3.0 1.8/6706=81, 4.6=75...(13) HG LEU 116 + H TYR 70 OK 34 85 40 100 4.5-5.1 2.1/6709=92, 2.1/9403=61...(15) HB2 ARG 35 - H TYR 70 far 0 81 0 - 8.6-11.7 HB3 LEU 39 - H TYR 70 far 0 99 0 - 8.9-9.9 HB VAL 82 - H TYR 70 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 6706 from nnoeabs.peaks (1.90, 7.49, 118.24 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 69 + H TYR 70 OK 100 100 100 100 2.4-2.5 4.6=67, 4.0/6703=55...(15) QE MET 68 - H TYR 70 far 0 100 0 - 5.4-5.7 HB3 GLN 111 - H TYR 70 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 6707 from nnoeabs.peaks (1.86, 7.49, 118.24 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + H TYR 70 OK 100 100 100 100 4.5-4.6 2.1/9923=78, 3.0/6706=76...(10) HB3 LYS 76 - H TYR 70 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6708 from nnoeabs.peaks (1.17, 7.49, 118.24 ppm; 4.58 A increased from 4.07 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + H TYR 70 OK 100 100 100 100 4.4-4.4 9923=99, 2037/3.6=79...(17) QD1 LEU 26 - H TYR 70 far 0 95 0 - 7.0-7.8 HB2 LEU 72 - H TYR 70 far 0 100 0 - 7.1-7.3 HG LEU 64 - H TYR 70 far 0 63 0 - 7.2-7.6 HB3 LEU 108 - H TYR 70 far 0 83 0 - 8.2-9.5 QG2 THR 92 - H TYR 70 far 0 96 0 - 8.6-9.0 HG2 LYS 76 - H TYR 70 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 6709 from nnoeabs.peaks (1.01, 7.49, 118.24 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.82: QD1 LEU 116 + H TYR 70 OK 82 83 100 99 1.9-2.2 8479/2.9=39, 9399=32...(25) QD2 LEU 116 - H TYR 70 poor 20 100 20 - 3.3-4.0 ! QD2 LEU 69 - H TYR 70 far 0 100 0 - 4.3-4.4 HB2 LEU 116 - H TYR 70 far 0 63 0 - 4.5-5.4 HB2 LEU 39 - H TYR 70 far 0 60 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6710 from nnoeabs.peaks (4.33, 7.49, 118.24 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H TYR 70 OK 100 100 100 100 2.8-2.8 2.9=100 HA ASP 65 - H TYR 70 far 0 60 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 6711 from nnoeabs.peaks (3.15, 7.49, 118.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + H TYR 70 OK 100 100 100 100 2.5-3.3 3.6=98, 1.8/6712=72...(11) HA LEU 39 - H TYR 70 far 0 99 0 - 7.8-8.1 HA LEU 79 - H TYR 70 far 0 73 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 6712 from nnoeabs.peaks (2.73, 7.49, 118.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 70 + H TYR 70 OK 100 100 100 100 2.1-2.5 3.6=99, 1.8/6711=73...(12) HB3 GLU 120 - H TYR 70 far 0 100 0 - 6.6-10.1 HB2 PHE 38 - H TYR 70 far 0 100 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6715 from nnoeabs.peaks (8.30, 7.49, 118.24 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + H TYR 70 OK 100 100 100 100 2.7-2.7 6722=100, 2092/8483=43...(19) H LEU 39 - H TYR 70 far 0 68 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 6716 from nnoeabs.peaks (8.57, 7.49, 118.24 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + H TYR 70 OK 100 100 100 100 4.7-4.8 6732/6722=97...(14) Violated in 0 structures by 0.00 A. Peak 6717 from nnoeabs.peaks (8.30, 8.30, 122.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + H VAL 71 OK 100 100 - 100 Peak 6718 from nnoeabs.peaks (4.19, 8.30, 122.72 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: * HA PHE 67 + H VAL 71 OK 97 100 100 97 4.5-4.7 6700/6722=53...(12) HG1 THR 74 + H VAL 71 OK 73 73 100 99 4.1-4.4 8503/2.9=77...(13) HA PHE 38 - H VAL 71 far 0 71 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6719 from nnoeabs.peaks (3.84, 8.30, 122.72 ppm; 3.60 A increased from 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + H VAL 71 OK 100 100 100 100 3.4-3.5 8506/2092=68, 1957=66...(17) HA LEU 72 - H VAL 71 far 0 99 0 - 5.3-5.4 HA LEU 66 - H VAL 71 far 0 87 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 6720 from nnoeabs.peaks (8.63, 8.30, 122.72 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H VAL 71 OK 100 100 100 100 3.9-4.0 6703/6722=71...(17) Violated in 0 structures by 0.00 A. Peak 6721 from nnoeabs.peaks (4.00, 8.30, 122.72 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + H VAL 71 OK 100 100 100 100 4.1-4.2 3.6/6722=100...(15) HA GLU 75 - H VAL 71 far 0 83 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 6722 from nnoeabs.peaks (7.49, 8.30, 122.72 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + H VAL 71 OK 100 100 100 100 2.7-2.7 6715=97, 8483/2092=43...(19) Violated in 0 structures by 0.00 A. Peak 6723 from nnoeabs.peaks (4.33, 8.30, 122.72 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H VAL 71 OK 100 100 100 100 3.5-3.5 3.6=100 HA ASP 65 - H VAL 71 far 0 60 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 6724 from nnoeabs.peaks (3.15, 8.30, 122.72 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.99: * HB2 TYR 70 + H VAL 71 OK 99 100 100 99 2.8-3.3 1.8/6725=69, 4.4=69...(10) HA LEU 79 - H VAL 71 far 0 73 0 - 9.0-9.3 HA LEU 39 - H VAL 71 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 6725 from nnoeabs.peaks (2.73, 8.30, 122.72 ppm; 4.16 A increased from 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 70 + H VAL 71 OK 100 100 100 100 3.4-4.0 1.8/6724=82, 4.4=82...(16) HB3 GLU 120 - H VAL 71 far 0 100 0 - 7.6-10.8 HB2 PHE 38 - H VAL 71 far 0 100 0 - 8.0-8.6 HE2 LYS 76 - H VAL 71 far 0 60 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 6726 from nnoeabs.peaks (7.08, 8.30, 122.72 ppm; 5.17 A): 3 out of 3 assignments used, quality = 1.00: * QD TYR 70 + H VAL 71 OK 100 100 100 100 3.5-4.7 5.0=100 H MET 68 + H VAL 71 OK 97 97 100 100 4.8-4.9 2.9/6719=93...(19) QE PHE 67 + H VAL 71 OK 63 73 90 96 5.1-5.8 8523/2092=54...(10) Violated in 0 structures by 0.00 A. Peak 6728 from nnoeabs.peaks (2.97, 8.30, 122.72 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + H VAL 71 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 PHE 67 - H VAL 71 far 0 83 0 - 5.9-6.4 HB2 ASP 30 - H VAL 71 far 0 99 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6729 from nnoeabs.peaks (1.67, 8.30, 122.72 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 71 + H VAL 71 OK 100 100 100 100 2.4-2.5 2.1/2092=71, 2086=63...(23) HB2 MET 68 - H VAL 71 far 0 100 0 - 5.0-5.1 HG2 ARG 124 - H VAL 71 far 0 100 0 - 7.5-8.2 HB2 LEU 95 - H VAL 71 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 6730 from nnoeabs.peaks (0.24, 8.30, 122.72 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + H VAL 71 OK 100 100 100 100 2.2-2.4 2092=100, 2.1/6729=50...(27) Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (0.58, 8.30, 122.72 ppm; 3.83 A increased from 3.22 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 71 + H VAL 71 OK 100 100 100 100 3.7-3.8 2098=100, 2.1/2092=92...(26) QD1 LEU 66 - H VAL 71 far 0 99 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 6732 from nnoeabs.peaks (8.57, 8.30, 122.72 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + H VAL 71 OK 100 100 100 100 2.7-2.8 3.4=96, 6741/6729=49...(18) Violated in 0 structures by 0.00 A. Peak 6733 from nnoeabs.peaks (8.00, 8.30, 122.72 ppm; 6.56 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H VAL 71 OK 100 100 100 100 3.9-4.1 6755=100, 3.0/6732=100...(19) Violated in 0 structures by 0.00 A. Peak 6734 from nnoeabs.peaks (8.57, 8.57, 117.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + H LEU 72 OK 100 100 - 100 H ASP 40 + H ASP 40 OK 67 67 - 100 Peak 6735 from nnoeabs.peaks (3.84, 8.57, 117.31 ppm; 3.70 A): 3 out of 4 assignments used, quality = 1.00: * HA MET 68 + H LEU 72 OK 100 100 100 100 3.7-3.9 9874=57, 1992/8454=55...(14) HA LEU 72 + H LEU 72 OK 99 99 100 100 2.8-2.8 2.9=100 HA LYS 36 + H ASP 40 OK 30 37 100 80 3.3-3.9 9790/860=20, ~10283=18...(15) HA LEU 66 - H LEU 72 far 0 87 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (4.00, 8.57, 117.31 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 69 + H LEU 72 OK 100 100 100 100 3.7-3.8 6753/3.0=59...(18) HA GLU 37 + H ASP 40 OK 43 44 100 97 3.8-4.2 3.6/6250=48, 877/3.3=46...(14) HA GLU 75 - H LEU 72 far 0 83 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 6739 from nnoeabs.peaks (8.30, 8.57, 117.31 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 71 + H LEU 72 OK 100 100 100 100 2.7-2.8 3.4=100 H LEU 39 + H ASP 40 OK 36 39 100 91 2.6-2.8 4.1=61, 4.3/6250=24...(11) Violated in 0 structures by 0.00 A. Peak 6740 from nnoeabs.peaks (2.97, 8.57, 117.31 ppm; 4.84 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + H LEU 72 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 PHE 67 - H ASP 40 far 0 50 0 - 7.5-8.1 HB3 PHE 67 - H LEU 72 far 0 83 0 - 7.6-8.1 HB3 TYR 27 - H ASP 40 far 0 68 0 - 7.7-8.7 HB2 ASP 30 - H LEU 72 far 0 99 0 - 9.6-10.6 HB2 TYR 115 - H ASP 40 far 0 48 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 6741 from nnoeabs.peaks (1.67, 8.57, 117.31 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 71 + H LEU 72 OK 100 100 100 100 2.1-2.2 2091=86, 2.1/2103=66...(28) HB2 MET 68 - H LEU 72 far 0 100 0 - 4.3-4.5 HB2 LEU 95 - H LEU 72 far 0 100 0 - 7.7-8.1 HG LEU 26 - H ASP 40 far 0 44 0 - 7.8-9.2 HG2 ARG 124 - H LEU 72 far 0 100 0 - 8.7-9.4 HG LEU 97 - H LEU 72 far 0 87 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 6742 from nnoeabs.peaks (0.24, 8.57, 117.31 ppm; 3.93 A increased from 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 71 + H LEU 72 OK 100 100 100 100 3.7-3.8 2097=100, 2.1/2103=80...(32) QG2 VAL 71 - H ASP 40 far 0 68 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6743 from nnoeabs.peaks (0.58, 8.57, 117.31 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 71 + H LEU 72 OK 100 100 100 100 2.9-3.0 2103=100, 2.1/6741=67...(31) QD1 ILE 56 - H ASP 40 far 0 57 0 - 7.6-8.3 QD1 LEU 66 - H LEU 72 far 0 99 0 - 8.1-8.5 QD1 LEU 66 - H ASP 40 far 0 66 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 6744 from nnoeabs.peaks (3.85, 8.57, 117.31 ppm; 3.70 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 72 + H LEU 72 OK 100 100 100 100 2.8-2.8 2.9=100 HA MET 68 + H LEU 72 OK 99 99 100 100 3.7-3.9 9874=56, 1992/8454=55...(14) HA LYS 36 + H ASP 40 OK 41 50 100 84 3.3-3.9 6253/6269=24...(15) HA LEU 66 - H LEU 72 far 0 71 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 6745 from nnoeabs.peaks (1.17, 8.57, 117.31 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 72 + H LEU 72 OK 100 100 100 100 3.4-3.5 3.4=100 QD1 LEU 69 - H LEU 72 far 0 100 0 - 4.9-5.0 QD1 LEU 26 - H ASP 40 far 0 60 0 - 5.0-6.0 HG2 LYS 76 - H LEU 72 far 0 100 0 - 5.7-6.0 QG2 THR 92 - H LEU 72 far 0 96 0 - 8.2-8.4 HB3 LEU 108 - H LEU 72 far 0 83 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 6746 from nnoeabs.peaks (1.81, 8.57, 117.31 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 72 + H LEU 72 OK 100 100 100 100 2.1-2.2 3.4=100 HG LEU 72 + H LEU 72 OK 55 73 75 100 4.1-4.2 2.1/2141=76, 2.1/2149=62...(39) HB3 MET 68 - H LEU 72 far 0 92 0 - 5.5-5.6 HD3 LYS 36 - H ASP 40 far 0 60 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (1.78, 8.57, 117.31 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.73: HB3 LEU 72 + H LEU 72 OK 73 73 100 100 2.1-2.2 3.4=83, 3.2/2141=46...(42) ! HG LEU 72 - H LEU 72 far 0 100 0 - 4.1-4.2 HG LEU 39 - H ASP 40 far 0 61 0 - 4.1-4.3 HB3 ARG 35 - H ASP 40 far 0 54 0 - 6.5-8.1 HG LEU 95 - H LEU 72 far 0 68 0 - 7.1-7.2 HB3 ARG 35 - H LEU 72 far 0 89 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 6748 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + H LEU 72 OK 100 100 100 100 2.1-2.4 2141=100, 2.1/2149=54...(36) QD1 LEU 72 + H LEU 72 OK 100 100 100 100 3.7-3.8 2.1/2141=69, 2149=67...(34) QD2 LEU 95 - H LEU 72 far 0 90 0 - 4.3-4.5 QG2 VAL 73 - H LEU 72 far 0 99 0 - 4.4-4.5 QG2 THR 74 - H LEU 72 far 0 78 0 - 5.3-5.5 QD1 LEU 108 - H LEU 72 far 0 92 0 - 7.5-8.0 QD1 LEU 79 - H LEU 72 far 0 83 0 - 8.3-8.9 QD2 LEU 126 - H LEU 72 far 0 60 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6749 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + H LEU 72 OK 100 100 100 100 3.7-3.8 2.1/2141=69, 2149=67...(34) QD2 LEU 72 + H LEU 72 OK 100 100 100 100 2.1-2.4 2141=100, 2.1/2149=54...(36) QD2 LEU 95 - H LEU 72 far 0 83 0 - 4.3-4.5 QG2 VAL 73 - H LEU 72 far 0 100 0 - 4.4-4.5 QG2 THR 74 - H LEU 72 far 0 68 0 - 5.3-5.5 QD2 LEU 108 - H LEU 72 far 0 65 0 - 7.2-8.9 QD1 LEU 108 - H LEU 72 far 0 97 0 - 7.5-8.0 QD1 LEU 79 - H LEU 72 far 0 73 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6750 from nnoeabs.peaks (8.00, 8.57, 117.31 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H LEU 72 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6751 from nnoeabs.peaks (8.22, 8.57, 117.31 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H LEU 72 OK 100 100 100 100 4.2-4.3 6773=100, 6772/3.6=99...(20) Violated in 0 structures by 0.00 A. Peak 6752 from nnoeabs.peaks (8.00, 8.00, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H VAL 73 OK 100 100 - 100 Peak 6753 from nnoeabs.peaks (4.00, 8.00, 116.53 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + H VAL 73 OK 100 100 100 100 3.3-3.5 8573/2179=67...(15) HA GLU 75 - H VAL 73 far 0 83 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 6754 from nnoeabs.peaks (4.33, 8.00, 116.53 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H VAL 73 OK 100 100 100 100 3.9-4.2 2060/6765=59...(13) HA3 GLY 77 - H VAL 73 far 0 60 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 6755 from nnoeabs.peaks (8.30, 8.00, 116.53 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + H VAL 73 OK 100 100 100 100 3.9-4.1 6732/3.0=83, 3.6/6754=57...(19) Violated in 0 structures by 0.00 A. Peak 6757 from nnoeabs.peaks (8.57, 8.00, 116.53 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + H VAL 73 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6758 from nnoeabs.peaks (3.85, 8.00, 116.53 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + H VAL 73 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 68 - H VAL 73 far 0 99 0 - 6.0-6.2 HA LEU 66 - H VAL 73 far 0 71 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 6759 from nnoeabs.peaks (1.17, 8.00, 116.53 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 72 + H VAL 73 OK 100 100 100 100 2.9-3.2 1.8/6761=64, 4.4=53...(29) HG2 LYS 76 - H VAL 73 far 0 100 0 - 4.3-4.7 QD1 LEU 69 - H VAL 73 far 0 100 0 - 4.4-4.6 HB3 LEU 108 - H VAL 73 far 0 83 0 - 7.3-8.5 QG2 THR 92 - H VAL 73 far 0 96 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 6760 from nnoeabs.peaks (1.81, 8.00, 116.53 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 72 + H VAL 73 OK 100 100 100 100 2.6-2.8 1.8/6759=88, 4.4=78...(31) HG LEU 72 - H VAL 73 far 0 73 0 - 4.9-5.1 HB3 MET 68 - H VAL 73 far 0 92 0 - 7.0-7.2 HB2 ARG 124 - H VAL 73 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 6761 from nnoeabs.peaks (1.78, 8.00, 116.53 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 72 + H VAL 73 OK 73 73 100 100 2.6-2.8 1.8/6759=83, 6747/3.0=69...(31) ! HG LEU 72 - H VAL 73 far 0 100 0 - 4.9-5.1 HG LEU 95 - H VAL 73 far 0 68 0 - 7.6-8.0 HB2 ARG 124 - H VAL 73 far 0 89 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 6762 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 1 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + H VAL 73 OK 99 99 100 100 2.3-2.5 2179=99, 2.1/6765=70...(24) ! QD2 LEU 72 - H VAL 73 far 0 100 0 - 4.1-4.2 QG2 THR 74 - H VAL 73 far 0 78 0 - 4.4-4.5 QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.5 QD2 LEU 95 - H VAL 73 far 0 90 0 - 4.9-5.2 QD1 LEU 79 - H VAL 73 far 0 83 0 - 6.0-6.7 QD1 LEU 108 - H VAL 73 far 0 92 0 - 6.3-7.0 QD2 LEU 126 - H VAL 73 far 0 60 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6763 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + H VAL 73 OK 100 100 100 100 2.3-2.5 2179=100, 2.1/6765=70...(24) QD2 LEU 72 - H VAL 73 far 0 100 0 - 4.1-4.2 QG2 THR 74 - H VAL 73 far 0 68 0 - 4.4-4.5 ! QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.5 QD2 LEU 95 - H VAL 73 far 0 83 0 - 4.9-5.2 QD1 LEU 79 - H VAL 73 far 0 73 0 - 6.0-6.7 QD1 LEU 108 - H VAL 73 far 0 97 0 - 6.3-7.0 QD2 LEU 108 - H VAL 73 far 0 65 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 6764 from nnoeabs.peaks (3.19, 8.00, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H VAL 73 OK 100 100 100 100 2.7-2.8 3.0=100 HD3 ARG 124 - H VAL 73 far 0 65 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6765 from nnoeabs.peaks (2.12, 8.00, 116.53 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + H VAL 73 OK 100 100 100 100 2.4-2.5 2.1/2179=67, 4.0=52...(22) HB2 GLU 75 - H VAL 73 far 0 100 0 - 5.3-5.6 HG2 GLU 81 - H VAL 73 far 0 81 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6766 from nnoeabs.peaks (0.11, 8.00, 116.53 ppm; 3.94 A increased from 3.50 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + H VAL 73 OK 100 100 100 100 3.7-3.8 2173=100, 2.1/2179=89...(26) Violated in 0 structures by 0.00 A. Peak 6767 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 73 + H VAL 73 OK 100 100 100 100 2.3-2.5 2179=100, 2.1/6765=70...(24) QD2 LEU 72 - H VAL 73 far 0 99 0 - 4.1-4.2 QG2 THR 74 - H VAL 73 far 0 63 0 - 4.4-4.5 QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.5 QD2 LEU 95 - H VAL 73 far 0 78 0 - 4.9-5.2 QD1 LEU 79 - H VAL 73 far 0 68 0 - 6.0-6.7 QD1 LEU 108 - H VAL 73 far 0 98 0 - 6.3-7.0 QD2 LEU 108 - H VAL 73 far 0 71 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 6768 from nnoeabs.peaks (8.22, 8.00, 116.53 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H VAL 73 OK 100 100 100 100 2.8-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 6769 from nnoeabs.peaks (8.41, 8.00, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H VAL 73 OK 100 100 100 100 4.0-4.1 6788=100, 6790/3.2=81...(14) Violated in 0 structures by 0.00 A. Peak 6770 from nnoeabs.peaks (8.22, 8.22, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H THR 74 OK 100 100 - 100 Peak 6771 from nnoeabs.peaks (4.33, 8.22, 110.83 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H THR 74 OK 100 100 100 100 3.6-3.8 8761/6782=76...(9) HA3 GLY 77 - H THR 74 far 0 60 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 6772 from nnoeabs.peaks (2.97, 8.22, 110.83 ppm; 4.02 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + H THR 74 OK 100 100 100 100 3.8-4.0 2083=85, 8503/8610=72...(17) HA VAL 82 - H THR 74 far 0 97 0 - 8.4-8.7 HE3 LYS 85 - H THR 74 far 0 63 0 - 9.3-13.3 Violated in 2 structures by 0.00 A. Peak 6773 from nnoeabs.peaks (8.57, 8.22, 110.83 ppm; 5.75 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + H THR 74 OK 100 100 100 100 4.2-4.3 3.6/6772=89, 2.9/6774=77...(20) H CYS 121 - H THR 74 far 0 71 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6774 from nnoeabs.peaks (3.85, 8.22, 110.83 ppm; 5.44 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 72 + H THR 74 OK 100 100 100 100 4.3-4.4 6787/6790=92...(11) HA MET 68 - H THR 74 far 0 99 0 - 7.4-7.5 HB2 SER 127 - H THR 74 far 0 99 0 - 9.2-12.1 HA LEU 66 - H THR 74 far 0 71 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6775 from nnoeabs.peaks (8.00, 8.22, 110.83 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H THR 74 OK 100 100 100 100 2.8-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 6776 from nnoeabs.peaks (3.19, 8.22, 110.83 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H THR 74 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 ARG 124 - H THR 74 far 0 65 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (2.12, 8.22, 110.83 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + H THR 74 OK 100 100 100 100 2.6-2.7 2.1/6778=59, 6765/3.2=54...(24) HB2 GLU 75 - H THR 74 far 0 100 0 - 4.4-4.6 HG2 GLU 81 - H THR 74 far 0 81 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 6778 from nnoeabs.peaks (0.11, 8.22, 110.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + H THR 74 OK 100 100 100 100 3.1-3.2 2178=92, 2.1/6777=76...(26) Violated in 0 structures by 0.00 A. Peak 6779 from nnoeabs.peaks (0.76, 8.22, 110.83 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 73 + H THR 74 OK 100 100 100 100 3.9-4.0 2.1/6777=66, 2184=60...(22) QG2 THR 74 + H THR 74 OK 63 63 100 100 2.2-2.4 4.0=63, 3.0/8610=63...(19) QD1 LEU 72 - H THR 74 far 0 100 0 - 5.4-5.6 QD2 LEU 72 - H THR 74 far 0 99 0 - 5.6-5.7 QD1 LEU 79 - H THR 74 far 0 68 0 - 6.4-7.1 QD2 LEU 95 - H THR 74 far 0 78 0 - 7.1-7.4 QD1 LEU 108 - H THR 74 far 0 98 0 - 8.5-9.1 QD2 LEU 108 - H THR 74 far 0 71 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 6780 from nnoeabs.peaks (3.40, 8.22, 110.83 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 74 + H THR 74 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 TYR 112 - H THR 74 far 0 98 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (3.71, 8.22, 110.83 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + H THR 74 OK 100 100 100 100 3.6-3.6 2.1/2196=87, 4.0=83...(14) HA ILE 91 - H THR 74 far 0 93 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 6782 from nnoeabs.peaks (0.78, 8.22, 110.83 ppm; 3.04 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + H THR 74 OK 100 100 100 100 2.2-2.4 2196=100, 3.0/8610=50...(19) QG2 VAL 73 - H THR 74 far 0 63 0 - 3.9-4.0 QD2 LEU 126 - H THR 74 far 0 99 0 - 5.3-5.9 QD1 LEU 72 - H THR 74 far 0 68 0 - 5.4-5.6 QD2 LEU 72 - H THR 74 far 0 78 0 - 5.6-5.7 QD1 LEU 79 - H THR 74 far 0 100 0 - 6.4-7.1 QD2 LEU 95 - H THR 74 far 0 99 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 6783 from nnoeabs.peaks (8.41, 8.22, 110.83 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H THR 74 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (6.79, 8.22, 110.83 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 76 + H THR 74 OK 100 100 100 100 3.9-4.0 6799/6790=78, 6803=65...(12) QE TYR 112 + H THR 74 OK 82 99 90 92 4.0-4.9 8550/6777=42...(10) QD PHE 67 - H THR 74 far 0 57 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 6785 from nnoeabs.peaks (8.41, 8.41, 125.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 Peak 6786 from nnoeabs.peaks (2.97, 8.41, 125.14 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 71 + H GLU 75 OK 100 100 100 100 4.2-4.4 8503/8628=79...(12) HE3 LYS 85 - H GLU 75 far 0 63 0 - 8.3-12.7 HA VAL 82 - H GLU 75 far 0 97 0 - 8.5-8.8 HE2 LYS 85 - H GLU 75 far 0 76 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 6787 from nnoeabs.peaks (3.85, 8.41, 125.14 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + H GLU 75 OK 100 100 100 100 3.1-3.3 2113/6795=53...(15) HA MET 68 - H GLU 75 far 0 99 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 6788 from nnoeabs.peaks (8.00, 8.41, 125.14 ppm; 4.19 A increased from 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H GLU 75 OK 100 100 100 100 4.0-4.1 6769=86, 3.2/6790=76...(14) Violated in 0 structures by 0.00 A. Peak 6789 from nnoeabs.peaks (3.19, 8.41, 125.14 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H GLU 75 OK 100 100 100 100 4.3-4.6 3.6/6790=87, 3.0/6788=81...(18) HD3 ARG 124 - H GLU 75 far 0 65 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 6790 from nnoeabs.peaks (8.22, 8.41, 125.14 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H GLU 75 OK 100 100 100 100 2.4-2.5 3.2=97, 8610/8628=47...(14) Violated in 0 structures by 0.00 A. Peak 6791 from nnoeabs.peaks (3.40, 8.41, 125.14 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + H GLU 75 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6792 from nnoeabs.peaks (3.71, 8.41, 125.14 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + H GLU 75 OK 100 100 100 100 3.7-3.9 2.8/8628=78, 2.1/2200=74...(13) HA ILE 91 - H GLU 75 far 0 93 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 6793 from nnoeabs.peaks (0.78, 8.41, 125.14 ppm; 3.98 A increased from 3.35 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + H GLU 75 OK 100 100 100 100 3.9-4.0 2200=96, 2196/6790=74...(14) QD1 LEU 72 + H GLU 75 OK 64 68 100 93 4.3-4.5 3.8/6787=52...(10) QD2 LEU 126 - H GLU 75 far 0 99 0 - 5.2-5.7 QD2 LEU 72 - H GLU 75 far 0 78 0 - 5.2-5.3 QG2 VAL 73 - H GLU 75 far 0 63 0 - 5.3-5.5 QD2 LEU 95 - H GLU 75 far 0 99 0 - 7.8-8.0 QD1 LEU 79 - H GLU 75 far 0 100 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 6794 from nnoeabs.peaks (3.98, 8.41, 125.14 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.8 2.9=94, 3.0/6795=47...(14) HA LEU 69 - H GLU 75 far 0 83 0 - 7.2-7.4 HA3 GLY 94 - H GLU 75 far 0 81 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 6795 from nnoeabs.peaks (2.12, 8.41, 125.14 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLU 75 + H GLU 75 OK 99 100 100 99 2.3-2.3 2209=75, 1.8/2217=41...(20) HB VAL 73 - H GLU 75 far 0 100 0 - 4.8-5.0 HG2 GLU 81 - H GLU 75 far 0 85 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 6796 from nnoeabs.peaks (1.98, 8.41, 125.14 ppm; 3.64 A increased from 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 75 + H GLU 75 OK 100 100 100 100 3.5-3.6 2217=100, 1.8/6795=93...(16) HB3 ARG 124 - H GLU 75 far 0 100 0 - 7.6-8.6 HB3 GLU 90 - H GLU 75 far 0 60 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 6797 from nnoeabs.peaks (2.20, 8.41, 125.14 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 100 100 100 100 2.9-3.4 2224=100, 1.8/2231=74...(15) Violated in 0 structures by 0.00 A. Peak 6798 from nnoeabs.peaks (2.29, 8.41, 125.14 ppm; 3.48 A increased from 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H GLU 75 OK 100 100 100 100 2.8-3.3 2231=100, 1.8/2224=77...(23) HG2 GLU 120 - H GLU 75 far 0 97 0 - 7.0-10.4 HG2 GLU 90 - H GLU 75 far 0 90 0 - 7.7-11.0 HG3 GLU 120 - H GLU 75 far 0 68 0 - 8.0-9.7 HG3 GLU 81 - H GLU 75 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 6799 from nnoeabs.peaks (6.79, 8.41, 125.14 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 76 + H GLU 75 OK 99 100 100 99 2.5-2.6 6805=83, 3.6/6794=38...(17) QE TYR 112 - H GLU 75 far 0 99 0 - 6.3-7.0 QD PHE 67 - H GLU 75 far 0 57 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 6800 from nnoeabs.peaks (6.79, 6.79, 115.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + H LYS 76 OK 100 100 - 100 Peak 6801 from nnoeabs.peaks (3.85, 6.79, 115.56 ppm; 5.91 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + H LYS 76 OK 100 100 100 100 4.0-4.3 6787/6799=98...(10) HB2 SER 127 - H LYS 76 far 0 99 0 - 9.7-12.0 HA MET 68 - H LYS 76 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6802 from nnoeabs.peaks (3.19, 6.79, 115.56 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H LYS 76 OK 100 100 100 100 3.7-3.8 2163=70, 8804/8823=63...(19) HD3 ARG 124 - H LYS 76 far 0 65 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 6803 from nnoeabs.peaks (8.22, 6.79, 115.56 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H LYS 76 OK 100 100 100 100 3.9-4.0 6790/6799=91...(12) Violated in 0 structures by 0.00 A. Peak 6804 from nnoeabs.peaks (3.40, 6.79, 115.56 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + H LYS 76 OK 100 100 100 100 4.0-4.1 3.6/6799=88...(9) Violated in 0 structures by 0.00 A. Peak 6805 from nnoeabs.peaks (8.41, 6.79, 115.56 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H LYS 76 OK 100 100 100 100 2.5-2.6 6799=100, 6794/3.6=44...(17) Violated in 0 structures by 0.00 A. Peak 6806 from nnoeabs.peaks (3.98, 6.79, 115.56 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H LYS 76 OK 100 100 100 100 3.5-3.5 3.6=100 HA LEU 69 - H LYS 76 far 0 83 0 - 8.0-8.4 HA3 GLY 94 - H LYS 76 far 0 81 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 6807 from nnoeabs.peaks (2.12, 6.79, 115.56 ppm; 3.96 A increased from 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + H LYS 76 OK 100 100 100 100 3.8-3.8 2215=100, 6795/6799=81...(13) HB VAL 73 - H LYS 76 far 0 100 0 - 5.6-5.7 HG2 GLU 81 - H LYS 76 far 0 85 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 6808 from nnoeabs.peaks (1.98, 6.79, 115.56 ppm; 4.34 A increased from 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 75 + H LYS 76 OK 100 100 100 100 4.1-4.2 2223=100, 1.8/6807=86...(15) HB3 GLU 90 - H LYS 76 far 0 60 0 - 6.7-8.1 HB3 ARG 124 - H LYS 76 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6809 from nnoeabs.peaks (2.20, 6.79, 115.56 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + H LYS 76 OK 100 100 100 100 2.0-2.5 2230=100, 1.8/2237=91...(13) Violated in 0 structures by 0.00 A. Peak 6810 from nnoeabs.peaks (2.29, 6.79, 115.56 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H LYS 76 OK 100 100 100 100 2.9-3.6 2237=95, 1.8/2230=84...(21) HG2 GLU 90 - H LYS 76 far 0 90 0 - 6.3-9.2 HG3 GLU 81 - H LYS 76 far 0 100 0 - 7.4-7.9 HG2 GLU 120 - H LYS 76 far 0 97 0 - 7.7-11.2 HG3 GLU 120 - H LYS 76 far 0 68 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 6811 from nnoeabs.peaks (4.15, 6.79, 115.56 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 76 + H LYS 76 OK 100 100 100 100 2.9-2.9 3.0=100 HG1 THR 74 - H LYS 76 far 0 87 0 - 4.7-5.3 HA TRP 88 - H LYS 76 far 0 87 0 - 7.9-8.5 HA LEU 126 - H LYS 76 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6812 from nnoeabs.peaks (1.46, 6.79, 115.56 ppm; 3.75 A increased from 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + H LYS 76 OK 100 100 100 100 3.6-3.6 1.8/6813=80, 4.0=79...(24) HG LEU 126 - H LYS 76 far 0 100 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 6813 from nnoeabs.peaks (1.86, 6.79, 115.56 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + H LYS 76 OK 100 100 100 100 2.4-2.7 1.8/6812=66, 4.0=65...(27) HB3 LEU 126 - H LYS 76 far 0 89 0 - 7.7-8.4 HB3 LYS 85 - H LYS 76 far 0 100 0 - 8.8-10.1 HG LEU 69 - H LYS 76 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 6814 from nnoeabs.peaks (1.16, 6.79, 115.56 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 76 + H LYS 76 OK 100 100 100 100 1.9-2.6 2273=73, 1.8/2284=58...(36) HB2 LEU 72 - H LYS 76 far 0 100 0 - 4.8-5.2 QD1 LEU 69 - H LYS 76 far 0 100 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 6815 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 76 + H LYS 76 OK 100 100 100 100 3.4-4.0 1.8/6814=74, 2284=69...(32) HD2 LYS 76 + H LYS 76 OK 100 100 100 100 2.9-3.5 2296/3.0=61, 2295=61...(40) HG3 LYS 85 - H LYS 76 far 0 99 0 - 7.1-7.8 HB3 LEU 79 - H LYS 76 far 0 76 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 6816 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 76 + H LYS 76 OK 100 100 100 100 2.9-3.5 2296/3.0=61, 2295=60...(40) HG3 LYS 76 + H LYS 76 OK 100 100 100 100 3.4-4.0 1.8/6814=73, 2284=68...(32) HG3 LYS 85 - H LYS 76 far 0 97 0 - 7.1-7.8 HB3 LEU 79 - H LYS 76 far 0 85 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 6817 from nnoeabs.peaks (1.34, 6.79, 115.56 ppm; 4.30 A increased from 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + H LYS 76 OK 100 100 100 100 3.6-4.4 2306=88, 1.8/2295=79...(35) HB VAL 82 - H LYS 76 far 0 71 0 - 6.7-6.8 HG2 LYS 85 - H LYS 76 far 0 73 0 - 8.7-9.3 Violated in 1 structures by 0.00 A. Peak 6820 from nnoeabs.peaks (7.36, 6.79, 115.56 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H LYS 76 OK 100 100 100 100 2.3-2.5 6822=100, 6834/8669=35...(16) Violated in 0 structures by 0.00 A. Peak 6821 from nnoeabs.peaks (7.36, 7.36, 102.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H GLY 77 OK 100 100 - 100 Peak 6822 from nnoeabs.peaks (6.79, 7.36, 102.81 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 76 + H GLY 77 OK 99 100 100 99 2.3-2.5 6820=91, 8669/6834=31...(16) QE TYR 112 - H GLY 77 far 0 99 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (4.15, 7.36, 102.81 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 76 + H GLY 77 OK 100 100 100 100 3.3-3.5 3.6=100 HG1 THR 74 - H GLY 77 far 0 87 0 - 5.6-6.1 HA LEU 126 - H GLY 77 far 0 100 0 - 7.0-8.0 HA TRP 88 - H GLY 77 far 0 87 0 - 9.3-9.7 HA GLU 120 - H GLY 77 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6824 from nnoeabs.peaks (1.46, 7.36, 102.81 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + H GLY 77 OK 100 100 100 100 4.0-4.3 4.6=100 HG LEU 126 - H GLY 77 far 0 100 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 6825 from nnoeabs.peaks (1.86, 7.36, 102.81 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + H GLY 77 OK 100 100 100 100 3.0-3.5 4.6=100 HB3 LEU 126 + H GLY 77 OK 31 89 35 99 5.8-6.4 3.1/8673=80, 3.1/8672=53...(10) HB3 LYS 85 - H GLY 77 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 6827 from nnoeabs.peaks (1.53, 7.36, 102.81 ppm; 5.09 A increased from 4.29 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 76 + H GLY 77 OK 100 100 100 100 4.6-5.4 2296/3.6=88...(11) * HG3 LYS 76 + H GLY 77 OK 100 100 100 100 4.9-5.6 2284/6822=83...(10) HG3 LYS 85 - H GLY 77 far 0 99 0 - 6.5-7.1 HB3 LEU 79 - H GLY 77 far 0 76 0 - 8.4-8.6 QB ALA 135 - H GLY 77 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 6832 from nnoeabs.peaks (3.51, 7.36, 102.81 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + H GLY 77 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 6833 from nnoeabs.peaks (4.35, 7.36, 102.81 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + H GLY 77 OK 100 100 100 100 2.9-3.0 3.0=100 HA TYR 70 - H GLY 77 far 0 60 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 6834 from nnoeabs.peaks (8.34, 7.36, 102.81 ppm; 3.08 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 78 + H GLY 77 OK 99 100 100 99 1.7-2.0 6836=96, 8692/8681=35...(12) Violated in 0 structures by 0.00 A. Peak 6835 from nnoeabs.peaks (8.34, 8.34, 110.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + H GLY 78 OK 100 100 - 100 Peak 6836 from nnoeabs.peaks (7.36, 8.34, 110.56 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H GLY 78 OK 100 100 100 100 1.7-2.0 6834=100, 8681/8692=36...(12) Violated in 0 structures by 0.00 A. Peak 6837 from nnoeabs.peaks (3.51, 8.34, 110.56 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + H GLY 78 OK 100 100 100 100 3.1-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 6838 from nnoeabs.peaks (4.35, 8.34, 110.56 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + H GLY 78 OK 100 100 100 100 3.3-3.4 3.6=100 HA TYR 70 - H GLY 78 far 0 60 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 6839 from nnoeabs.peaks (3.08, 8.34, 110.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + H GLY 78 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6840 from nnoeabs.peaks (4.28, 8.34, 110.56 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + H GLY 78 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (8.82, 8.34, 110.56 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H GLY 78 OK 100 100 100 100 4.3-4.4 4.4=100 Violated in 4 structures by 0.00 A. Peak 6842 from nnoeabs.peaks (8.82, 8.82, 121.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 6843 from nnoeabs.peaks (8.34, 8.82, 121.54 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + H LEU 79 OK 100 100 100 100 4.3-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 6844 from nnoeabs.peaks (3.08, 8.82, 121.54 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + H LEU 79 OK 100 100 100 100 2.6-2.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 6845 from nnoeabs.peaks (4.28, 8.82, 121.54 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 78 + H LEU 79 OK 100 100 100 100 2.4-2.5 3.6=100 HA PRO 118 - H LEU 79 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6846 from nnoeabs.peaks (3.12, 8.82, 121.54 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H LEU 79 OK 100 100 100 100 2.7-2.8 2.8=100 HA VAL 80 - H LEU 79 far 0 97 0 - 5.5-5.6 HD2 ARG 109 - H LEU 79 far 0 97 0 - 8.0-10.6 HB2 TYR 70 - H LEU 79 far 0 73 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 6847 from nnoeabs.peaks (1.59, 8.82, 121.54 ppm; 4.10 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + H LEU 79 OK 100 100 100 100 2.4-2.8 3.6=100 HB2 LEU 126 - H LEU 79 far 0 65 0 - 5.1-6.4 HG3 ARG 124 - H LEU 79 far 0 85 0 - 7.5-8.8 HG3 ARG 109 - H LEU 79 far 0 89 0 - 8.3-10.3 HB2 LEU 87 - H LEU 79 far 0 83 0 - 8.9-11.9 HD2 LYS 85 - H LEU 79 far 0 60 0 - 9.2-10.3 HD3 LYS 85 - H LEU 79 far 0 81 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (1.55, 8.82, 121.54 ppm; 4.10 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + H LEU 79 OK 100 100 100 100 2.3-2.6 3.6=100 HB2 LEU 126 - H LEU 79 far 0 85 0 - 5.1-6.4 QB ALA 135 - H LEU 79 far 0 65 0 - 7.1-7.3 HG2 ARG 109 - H LEU 79 far 0 95 0 - 7.4-8.8 HG3 ARG 124 - H LEU 79 far 0 65 0 - 7.5-8.8 HG3 LYS 76 - H LEU 79 far 0 76 0 - 8.0-9.1 HG3 ARG 109 - H LEU 79 far 0 60 0 - 8.3-10.3 HD2 LYS 85 - H LEU 79 far 0 89 0 - 9.2-10.3 HD3 LYS 85 - H LEU 79 far 0 71 0 - 9.5-11.5 HD2 LYS 76 - H LEU 79 far 0 85 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 6849 from nnoeabs.peaks (1.31, 8.82, 121.54 ppm; 5.36 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H LEU 79 OK 100 100 100 100 4.3-4.5 4.7=100 HG12 ILE 83 - H LEU 79 far 0 100 0 - 7.4-8.1 HG2 LYS 85 - H LEU 79 far 0 95 0 - 9.6-10.0 HG LEU 87 - H LEU 79 far 0 99 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (0.62, 8.82, 121.54 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.99: * QD2 LEU 79 + H LEU 79 OK 96 100 100 96 4.1-4.2 2389=48, 6860/6852=34...(9) QD1 LEU 126 + H LEU 79 OK 82 87 100 94 3.0-3.6 8711/3.6=44, 10350=44...(8) Violated in 0 structures by 0.00 A. Peak 6851 from nnoeabs.peaks (0.78, 8.82, 121.54 ppm; 4.18 A increased from 3.52 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 79 + H LEU 79 OK 100 100 100 100 4.0-4.2 4.2=97, 2398/2.8=60...(8) QG2 THR 74 + H LEU 79 OK 92 100 100 92 4.0-4.3 2397=44, 8705/3.6=39...(8) QG2 VAL 73 - H LEU 79 far 10 68 15 - 4.7-5.1 QD2 LEU 126 - H LEU 79 far 0 98 0 - 5.5-6.1 QG1 VAL 80 - H LEU 79 far 0 92 0 - 6.1-6.2 QD1 ILE 136 - H LEU 79 far 0 71 0 - 7.4-7.8 QD1 LEU 72 - H LEU 79 far 0 73 0 - 9.4-9.8 QD2 LEU 72 - H LEU 79 far 0 83 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6852 from nnoeabs.peaks (8.49, 8.82, 121.54 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 80 + H LEU 79 OK 99 100 100 99 3.0-3.1 4.7=93, 6860/2389=47...(7) H LYS 123 - H LEU 79 far 0 65 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6854 from nnoeabs.peaks (8.49, 8.49, 116.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H VAL 80 OK 100 100 - 100 Peak 6855 from nnoeabs.peaks (8.82, 8.49, 116.11 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H VAL 80 OK 100 100 100 100 3.0-3.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 6856 from nnoeabs.peaks (3.12, 8.49, 116.11 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 79 + H VAL 80 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 80 + H VAL 80 OK 97 97 100 100 2.7-2.8 2.8=100 HD2 ARG 109 - H VAL 80 far 0 97 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 6857 from nnoeabs.peaks (1.59, 8.49, 116.11 ppm; 5.56 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 79 + H VAL 80 OK 100 100 100 100 3.6-3.8 4.1=100 HB2 LEU 126 - H VAL 80 far 0 65 0 - 6.3-7.0 HG3 ARG 109 - H VAL 80 far 0 89 0 - 7.0-8.7 HD2 LYS 85 - H VAL 80 far 0 60 0 - 8.6-10.0 HD3 LYS 85 - H VAL 80 far 0 81 0 - 8.9-10.8 HB2 LEU 87 - H VAL 80 far 0 83 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 6858 from nnoeabs.peaks (1.55, 8.49, 116.11 ppm; 4.83 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 79 + H VAL 80 OK 100 100 100 100 2.1-2.4 4.1=100 QB ALA 135 + H VAL 80 OK 59 65 100 90 4.7-5.0 9646/2.8=46...(7) HG2 ARG 109 - H VAL 80 far 0 95 0 - 6.2-7.4 HB2 LEU 126 - H VAL 80 far 0 85 0 - 6.3-7.0 HG3 ARG 109 - H VAL 80 far 0 60 0 - 7.0-8.7 HD2 LYS 85 - H VAL 80 far 0 89 0 - 8.6-10.0 HD3 LYS 85 - H VAL 80 far 0 71 0 - 8.9-10.8 HG3 LYS 76 - H VAL 80 far 0 76 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 6859 from nnoeabs.peaks (1.31, 8.49, 116.11 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H VAL 80 OK 100 100 100 100 2.7-3.3 2.1/6860=100...(18) HG12 ILE 83 + H VAL 80 OK 100 100 100 100 5.8-6.4 2.1/10028=96, ~8742=94...(22) HG2 LYS 85 - H VAL 80 far 0 95 0 - 8.4-8.9 HG LEU 87 - H VAL 80 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6860 from nnoeabs.peaks (0.62, 8.49, 116.11 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.95: * QD2 LEU 79 + H VAL 80 OK 95 100 100 95 3.6-4.1 2389/6852=38...(17) QD1 LEU 126 - H VAL 80 far 0 87 0 - 4.8-5.6 Violated in 0 structures by 0.00 A. Peak 6861 from nnoeabs.peaks (0.78, 8.49, 116.11 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 79 + H VAL 80 OK 99 100 100 99 3.9-4.1 2.1/6860=75, 2398/3.6=53...(22) QG1 VAL 80 + H VAL 80 OK 92 92 100 100 3.7-3.8 4.0=100 QD1 ILE 136 - H VAL 80 far 0 71 0 - 5.3-5.7 QG2 VAL 73 - H VAL 80 far 0 68 0 - 6.2-6.4 QG2 THR 74 - H VAL 80 far 0 100 0 - 6.6-6.9 QD2 LEU 126 - H VAL 80 far 0 98 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 6862 from nnoeabs.peaks (3.13, 8.49, 116.11 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 80 + H VAL 80 OK 100 100 100 100 2.7-2.8 2.8=100 HA LEU 79 + H VAL 80 OK 97 97 100 100 3.6-3.6 3.6=100 HD2 ARG 109 - H VAL 80 far 0 78 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 6863 from nnoeabs.peaks (1.82, 8.49, 116.11 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + H VAL 80 OK 100 100 100 100 2.6-2.8 3.7=100 HB3 LEU 126 - H VAL 80 far 0 76 0 - 5.3-5.8 HB2 ARG 124 - H VAL 80 far 0 90 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 6864 from nnoeabs.peaks (0.80, 8.49, 116.11 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + H VAL 80 OK 100 100 100 100 3.7-3.8 2419=98, 2.1/6865=83...(16) QD1 LEU 79 + H VAL 80 OK 90 92 100 98 3.9-4.1 2.1/6860=64, 2398/3.6=40...(22) QG2 THR 74 - H VAL 80 far 0 95 0 - 6.6-6.9 QD2 LEU 126 - H VAL 80 far 0 99 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 6865 from nnoeabs.peaks (0.89, 8.49, 116.11 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + H VAL 80 OK 100 100 100 100 2.0-2.1 2425=90, 2426/2.8=61...(13) QG2 ILE 136 - H VAL 80 far 0 97 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 6866 from nnoeabs.peaks (7.33, 8.49, 116.11 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H VAL 80 OK 100 100 100 100 2.8-2.9 3.5=100 H ARG 109 - H VAL 80 far 0 93 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 6868 from nnoeabs.peaks (7.33, 7.33, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 6870 from nnoeabs.peaks (3.12, 7.33, 120.34 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 79 + H GLU 81 OK 99 100 100 99 4.3-4.7 2363/6881=65...(12) HA VAL 80 + H GLU 81 OK 97 97 100 100 3.5-3.6 3.6=100 HD2 ARG 109 - H GLU 81 far 0 97 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (8.49, 7.33, 120.34 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H GLU 81 OK 100 100 100 100 2.8-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 6872 from nnoeabs.peaks (3.13, 7.33, 120.34 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 80 + H GLU 81 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 79 + H GLU 81 OK 96 97 100 99 4.3-4.7 3.0/8778=64...(11) HD2 ARG 109 - H GLU 81 far 0 78 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 6873 from nnoeabs.peaks (1.82, 7.33, 120.34 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 80 + H GLU 81 OK 100 100 100 100 2.4-2.7 2418=70, 2.1/6874=69...(14) HB3 LEU 126 - H GLU 81 far 0 76 0 - 5.4-5.6 HD3 LYS 86 - H GLU 81 far 0 89 0 - 8.7-11.5 HB2 ARG 124 - H GLU 81 far 0 90 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (0.80, 7.33, 120.34 ppm; 3.67 A increased from 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + H GLU 81 OK 100 100 100 100 3.4-3.6 2424=100, 2.1/6873=67...(15) QD1 LEU 79 - H GLU 81 far 0 92 0 - 5.1-5.4 QD2 LEU 126 - H GLU 81 far 0 99 0 - 6.3-6.8 QG2 THR 74 - H GLU 81 far 0 95 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 6875 from nnoeabs.peaks (0.89, 7.33, 120.34 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + H GLU 81 OK 100 100 100 100 3.6-3.8 2.1/6874=74, 2.1/6873=72...(15) QG2 ILE 136 - H GLU 81 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 6876 from nnoeabs.peaks (4.02, 7.33, 120.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.8 2.9=100 HA MET 113 - H GLU 81 far 0 76 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6877 from nnoeabs.peaks (1.74, 7.33, 120.34 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + H GLU 81 OK 98 100 100 98 2.1-2.1 4.0=56, 3.0/6880=36...(18) HB3 GLU 81 + H GLU 81 OK 93 96 100 98 3.2-3.3 4.0=56, 3.0/6880=36...(17) HB ILE 83 - H GLU 81 far 0 93 0 - 5.1-5.4 HB3 ARG 109 - H GLU 81 far 0 89 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 6878 from nnoeabs.peaks (1.73, 7.33, 120.34 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + H GLU 81 OK 98 100 100 98 3.2-3.3 4.0=55, 3.0/6880=36...(17) HB2 GLU 81 + H GLU 81 OK 94 96 100 98 2.1-2.1 4.0=55, 3.0/6880=36...(18) HB ILE 83 - H GLU 81 far 0 68 0 - 5.1-5.4 HB2 LYS 85 - H GLU 81 far 0 65 0 - 7.2-8.4 HD2 LYS 86 - H GLU 81 far 0 68 0 - 9.1-10.2 HB3 ARG 109 - H GLU 81 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 6879 from nnoeabs.peaks (2.14, 7.33, 120.34 ppm; 4.84 A increased from 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + H GLU 81 OK 100 100 100 100 4.5-4.6 2455=100, 1.8/6880=92...(15) HB VAL 73 - H GLU 81 far 0 81 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 6880 from nnoeabs.peaks (2.29, 7.33, 120.34 ppm; 4.21 A increased from 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 81 + H GLU 81 OK 100 100 100 100 4.0-4.1 2462=93, 2436/2.9=75...(17) HG2 GLU 131 - H GLU 81 far 0 95 0 - 5.8-8.0 HG2 GLU 120 - H GLU 81 far 0 96 0 - 6.9-8.8 HG3 GLU 120 - H GLU 81 far 0 63 0 - 7.3-8.2 HB3 MET 113 - H GLU 81 far 0 90 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 6881 from nnoeabs.peaks (7.63, 7.33, 120.34 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H GLU 81 OK 100 100 100 100 2.9-3.1 6887=92, 6896/8776=30...(22) Violated in 0 structures by 0.00 A. Peak 6882 from nnoeabs.peaks (7.90, 7.33, 120.34 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + H GLU 81 OK 100 100 100 100 4.0-4.5 6902=93, 6897/6881=87...(18) HD22 ASN 139 - H GLU 81 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6883 from nnoeabs.peaks (7.63, 7.63, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H VAL 82 OK 100 100 - 100 Peak 6884 from nnoeabs.peaks (3.12, 7.63, 118.66 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H VAL 82 OK 100 100 100 100 3.7-3.9 2363=81, 10006/6896=68...(12) HA VAL 80 + H VAL 82 OK 67 97 70 100 4.7-5.0 3.6/6881=70...(18) HD2 ARG 109 - H VAL 82 far 0 97 0 - 8.3-10.0 HA ALA 105 - H VAL 82 far 0 92 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6885 from nnoeabs.peaks (8.49, 7.63, 118.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H VAL 82 OK 100 100 100 100 4.6-4.8 3.5/6881=100...(15) Violated in 0 structures by 0.00 A. Peak 6886 from nnoeabs.peaks (3.13, 7.63, 118.66 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 79 + H VAL 82 OK 96 97 100 100 3.7-3.9 2363=77, 9987/6896=66...(12) * HA VAL 80 + H VAL 82 OK 70 100 70 100 4.7-5.0 3.6/6881=70...(18) HD2 ARG 109 - H VAL 82 far 0 78 0 - 8.3-10.0 HA ALA 105 - H VAL 82 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6887 from nnoeabs.peaks (7.33, 7.63, 118.66 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H VAL 82 OK 100 100 100 100 2.9-3.1 6881=100, 8776/6896=32...(23) H ARG 109 - H VAL 82 far 0 93 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 6888 from nnoeabs.peaks (4.02, 7.63, 118.66 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + H VAL 82 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 69 - H VAL 82 far 0 73 0 - 9.7-10.0 HA MET 113 - H VAL 82 far 0 76 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6889 from nnoeabs.peaks (1.74, 7.63, 118.66 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + H VAL 82 OK 100 100 100 100 2.9-3.1 4.6=46, 4.0/6881=45...(34) HB3 GLU 81 + H VAL 82 OK 95 96 100 100 2.2-2.4 4.6=46, 4.0/6881=45...(32) HB ILE 83 - H VAL 82 far 0 93 0 - 5.1-5.3 HB3 ARG 109 - H VAL 82 far 0 89 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 6890 from nnoeabs.peaks (1.73, 7.63, 118.66 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + H VAL 82 OK 100 100 100 100 2.2-2.4 4.6=46, 4.0/6881=45...(32) HB2 GLU 81 + H VAL 82 OK 95 96 100 100 2.9-3.1 4.6=46, 4.0/6881=45...(34) HB2 LYS 85 - H VAL 82 far 0 65 0 - 5.0-6.5 HB ILE 83 - H VAL 82 far 0 68 0 - 5.1-5.3 HD2 LYS 86 - H VAL 82 far 0 68 0 - 7.6-8.8 HB3 ARG 109 - H VAL 82 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 6891 from nnoeabs.peaks (2.14, 7.63, 118.66 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 81 + H VAL 82 OK 100 100 100 100 4.4-4.6 2461=100, 2435/3.6=76...(25) HB VAL 73 - H VAL 82 far 0 81 0 - 6.7-6.8 HB2 GLU 75 - H VAL 82 far 0 85 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 6892 from nnoeabs.peaks (2.29, 7.63, 118.66 ppm; 4.98 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 81 + H VAL 82 OK 100 100 100 100 4.5-4.6 1.8/2461=88, 2436/3.6=82...(24) HG2 GLU 120 - H VAL 82 far 0 96 0 - 7.6-9.9 HG2 GLU 90 - H VAL 82 far 0 93 0 - 7.9-10.1 HG3 GLU 90 - H VAL 82 far 0 57 0 - 7.9-8.8 HG2 GLU 131 - H VAL 82 far 0 95 0 - 8.4-10.8 HG3 GLU 75 - H VAL 82 far 0 100 0 - 8.6-9.3 HG3 GLU 120 - H VAL 82 far 0 63 0 - 8.6-9.6 HB3 MET 113 - H VAL 82 far 0 90 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 6893 from nnoeabs.peaks (2.98, 7.63, 118.66 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H VAL 82 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (1.37, 7.63, 118.66 ppm; 2.95 A): 1 out of 5 assignments used, quality = 0.99: * HB VAL 82 + H VAL 82 OK 99 100 100 99 2.5-2.5 2.1/6896=63, 2479=50...(20) HD3 LYS 76 - H VAL 82 far 0 71 0 - 6.5-8.2 HB2 ARG 109 - H VAL 82 far 0 98 0 - 7.9-10.1 HG LEU 132 - H VAL 82 far 0 99 0 - 9.7-9.9 HG2 LYS 86 - H VAL 82 far 0 85 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 6895 from nnoeabs.peaks (-1.12, 7.63, 118.66 ppm; 3.88 A increased from 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + H VAL 82 OK 100 100 100 100 3.8-3.8 2485=100, 2.1/6896=92...(23) Violated in 0 structures by 0.00 A. Peak 6896 from nnoeabs.peaks (0.42, 7.63, 118.66 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + H VAL 82 OK 100 100 100 100 2.2-2.3 2491=83, 2.1/6894=57...(30) QD2 LEU 132 - H VAL 82 far 0 73 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 6897 from nnoeabs.peaks (7.90, 7.63, 118.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + H VAL 82 OK 100 100 100 100 2.8-3.0 3.4=99, 6906/6894=49...(20) HD22 ASN 139 - H VAL 82 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 6898 from nnoeabs.peaks (8.89, 7.63, 118.66 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + H VAL 82 OK 100 100 100 100 4.1-4.5 6920=100, 3.2/6897=83...(18) H MET 113 - H VAL 82 far 0 76 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 6899 from nnoeabs.peaks (7.90, 7.90, 117.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + H ILE 83 OK 100 100 - 100 Peak 6900 from nnoeabs.peaks (3.12, 7.90, 117.55 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H ILE 83 OK 99 100 100 99 4.2-4.6 2364/6906=62...(12) HA VAL 80 + H ILE 83 OK 97 97 100 100 3.4-3.8 2411=95, 8742/6914=70...(19) HD2 ARG 109 - H ILE 83 far 0 97 0 - 6.4-7.4 HA ALA 105 - H ILE 83 far 0 92 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 6901 from nnoeabs.peaks (3.13, 7.90, 117.55 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H ILE 83 OK 100 100 100 100 3.4-3.8 2411=100, 8742/6914=74...(19) HA LEU 79 + H ILE 83 OK 96 97 100 99 4.2-4.6 2364/6906=58...(12) HD2 ARG 109 - H ILE 83 far 0 78 0 - 6.4-7.4 HA ALA 105 - H ILE 83 far 0 68 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 6902 from nnoeabs.peaks (7.33, 7.90, 117.55 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H ILE 83 OK 100 100 100 100 4.0-4.5 6882=100, 6881/6897=89...(18) H ARG 109 - H ILE 83 far 0 93 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 6903 from nnoeabs.peaks (4.02, 7.90, 117.55 ppm; 5.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 81 + H ILE 83 OK 100 100 100 100 4.0-4.8 6919/3.2=97, 3.6/6897=97...(15) HB3 SER 138 - H ILE 83 far 0 73 0 - 8.4-9.2 HA MET 113 - H ILE 83 far 0 76 0 - 8.8-10.1 HB2 SER 138 - H ILE 83 far 0 73 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6904 from nnoeabs.peaks (7.63, 7.90, 117.55 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H ILE 83 OK 100 100 100 100 2.8-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 6905 from nnoeabs.peaks (2.98, 7.90, 117.55 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H ILE 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6906 from nnoeabs.peaks (1.37, 7.90, 117.55 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 82 + H ILE 83 OK 100 100 100 100 2.4-2.9 2.1/6907=65...(25) HB2 ARG 109 - H ILE 83 far 0 98 0 - 5.4-7.8 HG2 LYS 86 - H ILE 83 far 0 85 0 - 7.8-8.6 HG LEU 132 - H ILE 83 far 0 99 0 - 8.0-8.3 HD3 LYS 76 - H ILE 83 far 0 71 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 6907 from nnoeabs.peaks (-1.12, 7.90, 117.55 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + H ILE 83 OK 100 100 100 100 2.9-3.5 2490=74, 2.1/6906=72...(26) Violated in 0 structures by 0.00 A. Peak 6908 from nnoeabs.peaks (0.42, 7.90, 117.55 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + H ILE 83 OK 100 100 100 100 3.8-4.0 2496=93, 2.1/6906=82...(29) QD2 LEU 132 - H ILE 83 far 0 73 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 6909 from nnoeabs.peaks (3.67, 7.90, 117.55 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + H ILE 83 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6910 from nnoeabs.peaks (1.75, 7.90, 117.55 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 83 + H ILE 83 OK 100 100 100 100 2.6-2.8 2506=63, 2.1/6911=52...(32) HB3 GLU 81 - H ILE 83 far 0 68 0 - 4.6-5.1 HB2 GLU 81 - H ILE 83 far 0 93 0 - 5.0-5.5 HG3 ARG 89 - H ILE 83 far 0 63 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 6911 from nnoeabs.peaks (0.85, 7.90, 117.55 ppm; 3.85 A increased from 3.42 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + H ILE 83 OK 100 100 100 100 3.7-3.8 3.9=94, 2.1/6910=82...(30) QG2 ILE 136 - H ILE 83 far 0 65 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 6912 from nnoeabs.peaks (1.30, 7.90, 117.55 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + H ILE 83 OK 100 100 100 100 3.0-3.6 1.8/6913=79, 2.1/6914=76...(33) HG LEU 79 - H ILE 83 far 0 100 0 - 4.7-5.1 HG2 LYS 85 - H ILE 83 far 0 90 0 - 5.1-6.0 HG LEU 87 - H ILE 83 far 0 100 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 6913 from nnoeabs.peaks (1.91, 7.90, 117.55 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + H ILE 83 OK 100 100 100 100 1.7-2.1 2.1/6914=69, 1.8/6912=67...(32) HB2 LYS 86 - H ILE 83 far 0 100 0 - 7.6-8.2 HB ILE 136 - H ILE 83 far 0 100 0 - 8.5-8.9 HB3 LEU 132 - H ILE 83 far 0 97 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 6914 from nnoeabs.peaks (0.67, 7.90, 117.55 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + H ILE 83 OK 100 100 100 100 2.9-3.5 2538=85, 2.1/6913=64...(29) Violated in 1 structures by 0.00 A. Peak 6915 from nnoeabs.peaks (8.89, 7.90, 117.55 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + H ILE 83 OK 100 100 100 100 2.6-2.8 3.2=100 H MET 113 - H ILE 83 far 0 76 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6917 from nnoeabs.peaks (8.89, 8.89, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + H ASN 84 OK 100 100 - 100 Peak 6918 from nnoeabs.peaks (3.13, 8.89, 119.41 ppm; 4.62 A increased from 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H ASN 84 OK 100 100 100 100 4.1-4.5 9965=83, 2412/6924=75...(17) HA LEU 79 - H ASN 84 far 0 97 0 - 6.6-7.0 HD2 ARG 109 - H ASN 84 far 0 78 0 - 7.9-8.7 HA ALA 105 - H ASN 84 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6919 from nnoeabs.peaks (4.02, 8.89, 119.41 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + H ASN 84 OK 100 100 100 100 3.3-3.6 2438=71, 2439/6930=50...(15) HB3 SER 138 - H ASN 84 far 0 73 0 - 6.5-7.5 HB2 SER 138 - H ASN 84 far 0 73 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 6920 from nnoeabs.peaks (7.63, 8.89, 119.41 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H ASN 84 OK 100 100 100 100 4.1-4.5 6898=91, 6897/3.2=80...(18) Violated in 0 structures by 0.00 A. Peak 6921 from nnoeabs.peaks (2.98, 8.89, 119.41 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H ASN 84 OK 100 100 100 100 4.0-4.6 6949/3.1=81, 2.9/6920=77...(15) Violated in 0 structures by 0.00 A. Peak 6922 from nnoeabs.peaks (7.90, 8.89, 119.41 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + H ASN 84 OK 100 100 100 100 2.6-2.8 3.2=100 HD22 ASN 139 - H ASN 84 far 0 100 0 - 4.5-6.0 H ASN 139 - H ASN 84 far 0 65 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 6923 from nnoeabs.peaks (3.67, 8.89, 119.41 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + H ASN 84 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6924 from nnoeabs.peaks (1.75, 8.89, 119.41 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 83 + H ASN 84 OK 100 100 100 100 2.5-2.9 2513=58, 2.1/6925=48...(20) HB3 GLU 81 - H ASN 84 far 0 68 0 - 5.0-5.2 HB2 GLU 81 - H ASN 84 far 0 93 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 6925 from nnoeabs.peaks (0.85, 8.89, 119.41 ppm; 3.82 A increased from 3.21 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + H ASN 84 OK 100 100 100 100 3.6-3.8 2521=90, 2.1/6924=83...(21) QG2 ILE 136 - H ASN 84 far 0 65 0 - 7.6-8.2 Violated in 3 structures by 0.00 A. Peak 6926 from nnoeabs.peaks (1.30, 8.89, 119.41 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.90: HG2 LYS 85 + H ASN 84 OK 90 90 100 100 3.6-4.1 2604/3.1=61, ~6962=49...(18) ! HG12 ILE 83 - H ASN 84 far 0 100 0 - 4.9-5.2 HG LEU 87 - H ASN 84 far 0 100 0 - 5.5-8.5 HG LEU 79 - H ASN 84 far 0 100 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 6927 from nnoeabs.peaks (1.91, 8.89, 119.41 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + H ASN 84 OK 100 100 100 100 3.9-4.3 3.0/6924=80, 6913/3.2=70...(22) HB2 LYS 86 - H ASN 84 far 0 100 0 - 7.2-7.5 HB ILE 136 - H ASN 84 far 0 100 0 - 8.5-9.2 HB3 LEU 132 - H ASN 84 far 0 97 0 - 9.4-9.8 Violated in 2 structures by 0.01 A. Peak 6928 from nnoeabs.peaks (0.67, 8.89, 119.41 ppm; 4.71 A increased from 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + H ASN 84 OK 100 100 100 100 4.2-4.6 2545=97, 3.2/6924=86...(21) Violated in 0 structures by 0.00 A. Peak 6929 from nnoeabs.peaks (4.43, 8.89, 119.41 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + H ASN 84 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6930 from nnoeabs.peaks (2.71, 8.89, 119.41 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.95: * HB2 ASN 84 + H ASN 84 OK 95 100 100 95 2.3-3.5 2554=59, 6944/6933=35...(10) Violated in 3 structures by 0.04 A. Peak 6931 from nnoeabs.peaks (2.78, 8.89, 119.41 ppm; 3.60 A increased from 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 84 + H ASN 84 OK 100 100 100 100 2.2-3.6 4.0=70, 1.8/2554=66...(16) HB3 ASN 139 - H ASN 84 far 0 76 0 - 7.9-8.5 HE3 LYS 76 - H ASN 84 far 0 85 0 - 9.1-11.7 HE2 LYS 76 - H ASN 84 far 0 76 0 - 9.7-11.5 Violated in 1 structures by 0.00 A. Peak 6932 from nnoeabs.peaks (6.64, 8.89, 119.41 ppm; 4.75 A increased from 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + H ASN 84 OK 100 100 100 100 2.8-4.6 6936=100, 1.7/6933=95...(8) Violated in 0 structures by 0.00 A. Peak 6933 from nnoeabs.peaks (7.43, 8.89, 119.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + H ASN 84 OK 100 100 100 100 3.1-3.9 6942=69, 6944/6930=64...(10) Violated in 0 structures by 0.00 A. Peak 6934 from nnoeabs.peaks (8.56, 8.89, 119.41 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + H ASN 84 OK 100 100 100 100 2.3-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 6935 from nnoeabs.peaks (6.64, 6.64, 110.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HD21 ASN 84 OK 100 100 - 100 Peak 6936 from nnoeabs.peaks (8.89, 6.64, 110.66 ppm; 4.74 A increased from 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HD21 ASN 84 OK 100 100 100 100 2.8-4.6 6932=99, 6933/1.7=95...(8) Violated in 0 structures by 0.00 A. Peak 6937 from nnoeabs.peaks (4.43, 6.64, 110.66 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.8-4.6 4.5=100 HA ASP 137 - HD21 ASN 84 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6938 from nnoeabs.peaks (2.71, 6.64, 110.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ASN 84 + HD21 ASN 84 OK 95 100 95 100 3.3-4.1 3.5=97, 6944/1.7=73...(8) HB2 ASP 137 - HD21 ASN 84 far 0 83 0 - 9.0-9.9 Violated in 2 structures by 0.05 A. Peak 6939 from nnoeabs.peaks (2.78, 6.64, 110.66 ppm; 3.88 A increased from 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HD21 ASN 84 OK 100 100 100 100 2.1-3.9 3.5=100 HB3 ASN 139 - HD21 ASN 84 far 0 76 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 6940 from nnoeabs.peaks (7.43, 6.64, 110.66 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HD21 ASN 84 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6941 from nnoeabs.peaks (7.43, 7.43, 110.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HD22 ASN 84 OK 100 100 - 100 Peak 6942 from nnoeabs.peaks (8.89, 7.43, 110.66 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HD22 ASN 84 OK 100 100 100 100 3.1-3.9 6933=100, 6930/6944=77...(10) Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (4.43, 7.43, 110.66 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.4-5.0 4.5=100 HA ASP 137 - HD22 ASN 84 far 0 60 0 - 9.1-11.9 Violated in 2 structures by 0.05 A. Peak 6944 from nnoeabs.peaks (2.71, 7.43, 110.66 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.1-4.0 3.5=96, 1.8/6945=73...(9) HB2 ASP 137 - HD22 ASN 84 far 0 83 0 - 8.9-11.5 Violated in 3 structures by 0.06 A. Peak 6945 from nnoeabs.peaks (2.78, 7.43, 110.66 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.1-3.4 3.5=93, 1.8/6944=71...(8) HB3 ASN 139 - HD22 ASN 84 far 0 76 0 - 8.4-11.2 Violated in 2 structures by 0.00 A. Peak 6946 from nnoeabs.peaks (6.64, 7.43, 110.66 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HD22 ASN 84 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6947 from nnoeabs.peaks (8.56, 8.56, 116.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H LYS 85 + H LYS 85 OK 100 100 - 100 H ASP 40 + H ASP 40 OK 76 76 - 100 H CYS 121 + H CYS 121 OK 28 28 - 100 Peak 6948 from nnoeabs.peaks (4.02, 8.56, 116.66 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 81 + H LYS 85 OK 99 100 100 99 3.8-4.0 6919/3.1=63, 756=43...(12) HA GLU 37 + H ASP 40 OK 82 84 100 98 3.8-4.2 757/3.3=52, 756=50...(14) HA GLU 122 - H CYS 121 far 0 23 0 - 5.0-5.4 HA LYS 123 - H CYS 121 far 0 37 0 - 6.9-7.6 HA MET 113 - H CYS 121 far 0 23 0 - 7.1-8.5 HB2 SER 138 - H LYS 85 far 0 73 0 - 7.6-8.7 HB3 SER 138 - H LYS 85 far 0 73 0 - 7.8-8.7 HA LYS 114 - H CYS 121 far 0 23 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 6949 from nnoeabs.peaks (2.98, 8.56, 116.66 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 82 + H LYS 85 OK 100 100 100 100 3.3-3.6 2.4/9982=49...(19) HB3 TYR 27 - H ASP 40 far 0 75 0 - 7.7-8.7 HB3 ASN 128 - H CYS 121 far 0 37 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 6950 from nnoeabs.peaks (7.90, 8.56, 116.66 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.98: * H ILE 83 + H LYS 85 OK 97 100 100 97 3.8-4.5 3.6/6949=66...(9) H PHE 38 + H ASP 40 OK 46 48 100 96 4.2-4.7 4.3/6269=57, 6250=38...(15) HD22 ASN 139 - H LYS 85 far 5 100 5 - 5.2-7.4 H ASN 139 - H LYS 85 far 0 65 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 6952 from nnoeabs.peaks (8.89, 8.56, 116.66 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 84 + H LYS 85 OK 100 100 100 100 2.3-2.6 3.1=100 H LYS 34 - H ASP 40 far 0 82 0 - 9.0-9.4 H MET 113 - H CYS 121 far 0 23 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (4.43, 8.56, 116.66 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 84 + H LYS 85 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASP 40 + H ASP 40 OK 79 79 100 100 2.7-2.7 2.9=100 HA ASP 41 - H ASP 40 far 0 50 0 - 5.5-5.5 HA PRO 33 - H ASP 40 far 0 57 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (2.71, 8.56, 116.66 ppm; 3.44 A): 3 out of 7 assignments used, quality = 0.97: * HB2 ASN 84 + H LYS 85 OK 95 100 100 95 2.4-3.7 6930/3.1=55, 2560=45...(11) HB3 CYS 121 + H CYS 121 OK 31 36 100 87 2.4-3.6 4.1=60, 4056/3.1=36...(6) HB3 GLU 120 + H CYS 121 OK 27 34 100 80 1.9-4.0 4.6=42, 4045/2.9=19...(14) HB2 PHE 38 - H ASP 40 far 0 75 0 - 5.2-5.5 HB2 PHE 43 - H ASP 40 far 0 44 0 - 5.7-6.2 HB3 TYR 70 - H CYS 121 far 0 32 0 - 8.2-10.3 HB3 MET 46 - H CYS 121 far 0 36 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 6955 from nnoeabs.peaks (2.78, 8.56, 116.66 ppm; 3.35 A): 2 out of 9 assignments used, quality = 0.93: * HB3 ASN 84 + H LYS 85 OK 87 100 90 96 2.6-4.3 6931/3.1=47, 1.8/2560=41...(10) HB3 ASP 40 + H ASP 40 OK 48 48 100 100 2.6-2.9 3.3=100 HB2 ASP 41 - H ASP 40 far 0 79 0 - 5.0-6.5 HB3 ASP 41 - H ASP 40 far 0 67 0 - 5.1-6.5 HB3 TYR 119 - H CYS 121 far 0 37 0 - 5.3-6.2 HE3 LYS 76 - H LYS 85 far 0 85 0 - 7.6-10.1 HB2 ASN 128 - H CYS 121 far 0 29 0 - 7.9-9.3 HE2 LYS 76 - H LYS 85 far 0 76 0 - 8.3-10.0 HB3 ASN 139 - H LYS 85 far 0 76 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 6958 from nnoeabs.peaks (4.22, 8.56, 116.66 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 85 + H LYS 85 OK 100 100 100 100 2.9-2.9 3.0=100 HA PHE 43 - H ASP 40 far 0 50 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 6959 from nnoeabs.peaks (1.70, 8.56, 116.66 ppm; 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + H LYS 85 OK 100 100 100 100 2.8-3.3 2581=57, 1.8/6960=54...(27) HD2 LYS 86 - H LYS 85 far 5 100 5 - 3.6-4.7 HB3 GLU 81 - H LYS 85 far 0 65 0 - 4.8-5.1 HG LEU 26 - H ASP 40 far 0 77 0 - 7.8-9.2 HG LEU 66 - H ASP 40 far 0 55 0 - 8.3-9.6 HB3 ARG 109 - H LYS 85 far 0 78 0 - 8.6-11.0 HG3 ARG 89 - H LYS 85 far 0 71 0 - 9.0-12.5 Violated in 4 structures by 0.01 A. Peak 6960 from nnoeabs.peaks (1.86, 8.56, 116.66 ppm; 3.75 A increased from 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 85 OK 100 100 100 100 3.4-3.6 3.9=88, 1.8/6959=87...(23) HB2 LYS 36 - H ASP 40 far 0 77 0 - 4.9-6.3 HB3 LEU 126 - H CYS 121 far 0 25 0 - 6.3-7.1 HB3 LYS 76 - H LYS 85 far 0 100 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 6961 from nnoeabs.peaks (1.32, 8.56, 116.66 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 85 OK 100 100 100 100 1.8-2.3 2604=72, 1.8/6962=66...(38) HG LEU 87 - H LYS 85 poor 18 83 25 88 3.6-6.7 2.1/8906=31...(15) HG12 ILE 83 - H LYS 85 far 0 90 0 - 6.4-7.4 HD3 LYS 76 - H LYS 85 far 0 73 0 - 7.5-10.1 HG LEU 79 - H CYS 121 far 0 32 0 - 7.7-9.5 HG LEU 79 - H LYS 85 far 0 95 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 6962 from nnoeabs.peaks (1.52, 8.56, 116.66 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 85 + H LYS 85 OK 100 100 100 100 2.1-2.6 2615=66, 1.8/2604=62...(39) HB2 GLU 122 - H CYS 121 far 0 33 0 - 4.6-6.3 QB ALA 135 - H LYS 85 far 0 100 0 - 4.9-5.3 HB2 LYS 123 - H CYS 121 far 0 36 0 - 5.7-7.1 HG3 LYS 76 - H LYS 85 far 0 99 0 - 7.2-7.8 HB2 LEU 29 - H ASP 40 far 0 83 0 - 8.7-10.5 HD2 LYS 76 - H LYS 85 far 0 97 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 6963 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 4.56 A increased from 4.05 A): 2 out of 10 assignments used, quality = 1.00: * HD2 LYS 85 + H LYS 85 OK 100 100 100 100 4.1-4.6 3.0/6962=86, 3.0/2604=82...(41) HD3 LYS 85 + H LYS 85 OK 99 99 100 100 4.1-4.6 3.0/6962=86, 3.0/2604=82...(41) HG3 LYS 36 - H ASP 40 poor 15 48 45 70 5.0-7.0 ~10283=31, ~10383=28...(10) HB3 LEU 79 - H CYS 121 far 0 28 0 - 5.9-7.4 HG3 ARG 124 - H CYS 121 far 0 34 0 - 5.9-7.6 HB2 LEU 66 - H ASP 40 far 0 83 0 - 7.3-7.7 HG3 ARG 109 - H LYS 85 far 0 96 0 - 7.9-9.7 HB2 LEU 126 - H CYS 121 far 0 37 0 - 8.0-8.7 HG2 ARG 109 - H LYS 85 far 0 100 0 - 8.0-9.4 HB3 LEU 79 - H LYS 85 far 0 89 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6964 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 4.49 A increased from 3.99 A): 2 out of 11 assignments used, quality = 1.00: * HD3 LYS 85 + H LYS 85 OK 100 100 100 100 4.1-4.6 3.0/6962=85, 3.0/2604=80...(41) HD2 LYS 85 + H LYS 85 OK 99 99 100 100 4.1-4.6 3.0/6962=85, 3.0/2604=80...(41) HG3 LYS 36 - H ASP 40 poor 16 65 35 71 5.0-7.0 ~10283=30, ~10383=27...(11) HB3 LEU 79 - H CYS 121 far 0 21 0 - 5.9-7.4 HG3 ARG 124 - H CYS 121 far 0 37 0 - 5.9-7.6 HB2 LEU 79 - H CYS 121 far 0 25 0 - 5.9-7.8 HB2 LEU 66 - H ASP 40 far 0 83 0 - 7.3-7.7 HG3 ARG 109 - H LYS 85 far 0 100 0 - 7.9-9.7 HB2 LEU 126 - H CYS 121 far 0 36 0 - 8.0-8.7 HG2 ARG 109 - H LYS 85 far 0 96 0 - 8.0-9.4 HB3 LEU 79 - H LYS 85 far 0 71 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6967 from nnoeabs.peaks (7.55, 8.56, 116.66 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 86 + H LYS 85 OK 100 100 100 100 2.2-2.6 6969=97, 6974/6962=27...(15) H TRP 88 - H LYS 85 far 0 87 0 - 6.0-6.4 H ILE 91 - H LYS 85 far 0 71 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6968 from nnoeabs.peaks (7.55, 7.55, 117.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + H LYS 86 OK 100 100 - 100 Peak 6969 from nnoeabs.peaks (8.56, 7.55, 117.50 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + H LYS 86 OK 100 100 100 100 2.2-2.6 6967=100, 6962/6974=28...(15) Violated in 0 structures by 0.00 A. Peak 6970 from nnoeabs.peaks (4.22, 7.55, 117.50 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + H LYS 86 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6971 from nnoeabs.peaks (1.70, 7.55, 117.50 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 86 + H LYS 86 OK 100 100 100 100 2.2-3.3 2725=97, 3.0/6983=72...(25) * HB2 LYS 85 + H LYS 86 OK 100 100 100 100 3.2-4.0 6959/6967=76, 4.6=68...(14) HB3 GLU 81 - H LYS 86 far 0 65 0 - 6.4-7.0 HB3 ARG 109 - H LYS 86 far 0 78 0 - 7.5-9.6 HG3 ARG 89 - H LYS 86 far 0 71 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 6972 from nnoeabs.peaks (1.86, 7.55, 117.50 ppm; 4.78 A increased from 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 86 OK 100 100 100 100 4.3-4.6 4.6=100 HB3 LYS 76 - H LYS 86 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 6973 from nnoeabs.peaks (1.32, 7.55, 117.50 ppm; 4.46 A increased from 3.75 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 86 OK 100 100 100 100 4.1-4.3 1.8/6974=84...(11) HG LEU 87 + H LYS 86 OK 20 83 25 97 4.0-6.6 5.2/6988=50...(12) HG12 ILE 83 - H LYS 86 far 0 90 0 - 6.0-6.7 HD3 LYS 76 - H LYS 86 far 0 73 0 - 7.7-10.5 HG LEU 79 - H LYS 86 far 0 95 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 6974 from nnoeabs.peaks (1.52, 7.55, 117.50 ppm; 4.21 A increased from 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + H LYS 86 OK 100 100 100 100 3.8-4.2 6962/6967=78, 10046=73...(12) QB ALA 135 - H LYS 86 far 0 100 0 - 5.4-6.0 HG3 LYS 76 - H LYS 86 far 0 99 0 - 7.3-8.2 HD2 LYS 76 - H LYS 86 far 0 97 0 - 9.4-10.5 Violated in 1 structures by 0.00 A. Peak 6977 from nnoeabs.peaks (2.95, 7.55, 117.50 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: HE3 LYS 85 + H LYS 86 OK 80 100 80 100 5.7-7.6 3.5/6974=98...(9) * HE2 LYS 85 + H LYS 86 OK 75 100 75 100 5.9-7.7 3.5/6974=98...(9) Violated in 0 structures by 0.00 A. Peak 6978 from nnoeabs.peaks (2.94, 7.55, 117.50 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: * HE3 LYS 85 + H LYS 86 OK 80 100 80 100 5.7-7.6 3.5/6974=98...(9) HE2 LYS 85 + H LYS 86 OK 75 100 75 100 5.9-7.7 3.5/6974=98...(9) Violated in 0 structures by 0.00 A. Peak 6979 from nnoeabs.peaks (3.93, 7.55, 117.50 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 86 + H LYS 86 OK 99 100 100 99 2.3-2.3 3.0=84, 6991/6988=35...(16) HA PHE 106 - H LYS 86 far 0 68 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6980 from nnoeabs.peaks (1.92, 7.55, 117.50 ppm; 4.02 A increased from 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + H LYS 86 OK 100 100 100 100 3.8-4.1 4.0=100 HG13 ILE 83 - H LYS 86 far 0 100 0 - 5.7-6.0 HB2 ARG 89 - H LYS 86 far 0 89 0 - 8.2-10.5 HB3 ARG 89 - H LYS 86 far 0 90 0 - 8.8-10.6 Violated in 1 structures by 0.00 A. Peak 6981 from nnoeabs.peaks (2.18, 7.55, 117.50 ppm; 3.86 A increased from 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + H LYS 86 OK 100 100 100 100 3.5-3.9 4.0=89, 3.0/6979=77...(24) Violated in 2 structures by 0.00 A. Peak 6982 from nnoeabs.peaks (1.39, 7.55, 117.50 ppm; 3.25 A): 0 out of 3 assignments used, quality = 0.00: ! HG2 LYS 86 - H LYS 86 far 0 100 0 - 4.1-4.4 HB VAL 82 - H LYS 86 far 0 85 0 - 5.5-5.9 HB2 ARG 109 - H LYS 86 far 0 97 0 - 7.9-9.8 Violated in 20 structures by 0.83 A. Peak 6983 from nnoeabs.peaks (1.47, 7.55, 117.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + H LYS 86 OK 100 100 100 100 2.5-3.3 2714=80, 2675/6979=54...(18) HB2 LYS 76 - H LYS 86 far 0 97 0 - 6.9-7.8 QB ALA 134 - H LYS 86 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6984 from nnoeabs.peaks (1.70, 7.55, 117.50 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + H LYS 86 OK 100 100 100 100 2.2-3.3 2725=97, 3.0/6983=72...(25) HB2 LYS 85 + H LYS 86 OK 100 100 100 100 3.2-4.0 6959/6967=76, 4.6=68...(14) HB3 GLU 81 - H LYS 86 far 0 68 0 - 6.4-7.0 HB3 ARG 109 - H LYS 86 far 0 81 0 - 7.5-9.6 HG3 ARG 89 - H LYS 86 far 0 73 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 6985 from nnoeabs.peaks (1.80, 7.55, 117.50 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + H LYS 86 OK 100 100 100 100 2.3-4.3 2736=99, 1.8/2725=80...(23) HB VAL 80 - H LYS 86 far 0 89 0 - 8.8-9.2 Violated in 2 structures by 0.01 A. Peak 6986 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + H LYS 86 OK 100 100 100 100 3.5-4.5 3.0/2725=84, 3.0/6985=82...(27) HE3 LYS 86 + H LYS 86 OK 100 100 100 100 3.9-5.1 3.0/2725=84, 3.0/6985=82...(27) HB3 TRP 88 - H LYS 86 far 0 100 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 6987 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.78 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 86 + H LYS 86 OK 100 100 100 100 3.5-4.5 3.0/2725=94, 3.0/6985=93...(27) * HE3 LYS 86 + H LYS 86 OK 100 100 100 100 3.9-5.1 3.0/2725=94, 3.0/6985=93...(27) HB3 TRP 88 + H LYS 86 OK 37 100 60 62 5.9-7.7 2678/6979=23...(7) Violated in 0 structures by 0.00 A. Peak 6988 from nnoeabs.peaks (8.12, 7.55, 117.50 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 87 + H LYS 86 OK 99 100 100 99 2.7-2.9 6990=54, 6991/6979=54...(19) H SER 138 - H LYS 86 far 0 68 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 6989 from nnoeabs.peaks (8.12, 8.12, 116.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 6990 from nnoeabs.peaks (7.55, 8.12, 116.88 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + H LEU 87 OK 100 100 100 100 2.7-2.9 6988=91, 6979/6991=51...(19) H TRP 88 + H LEU 87 OK 84 87 100 97 2.6-2.7 7008=72, 7009/3.0=35...(14) H ILE 91 - H LEU 87 far 0 71 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 6991 from nnoeabs.peaks (3.93, 8.12, 116.88 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.98: * HA LYS 86 + H LEU 87 OK 98 100 100 98 2.7-2.9 3.6=69, 6979/6988=52...(14) HA PHE 106 - H LEU 87 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 6992 from nnoeabs.peaks (1.92, 8.12, 116.88 ppm; 4.40 A increased from 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + H LEU 87 OK 100 100 100 100 4.1-4.5 4.6=85, 3.0/6991=84...(12) HG13 ILE 83 - H LEU 87 far 0 100 0 - 6.1-6.9 HB2 ARG 89 - H LEU 87 far 0 89 0 - 6.2-8.2 HB3 ARG 89 - H LEU 87 far 0 90 0 - 6.9-8.2 Violated in 3 structures by 0.01 A. Peak 6993 from nnoeabs.peaks (2.18, 8.12, 116.88 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + H LEU 87 OK 100 100 100 100 4.2-4.6 4.6=100 HG2 GLU 75 - H LEU 87 far 0 89 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6994 from nnoeabs.peaks (1.39, 8.12, 116.88 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 82 - H LEU 87 far 0 85 0 - 4.7-5.2 ! HG2 LYS 86 - H LEU 87 far 0 100 0 - 5.6-6.0 HB2 ARG 109 - H LEU 87 far 0 97 0 - 8.2-10.3 Violated in 20 structures by 0.99 A. Peak 6995 from nnoeabs.peaks (1.47, 8.12, 116.88 ppm; 4.84 A increased from 4.08 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + H LEU 87 OK 100 100 100 100 4.4-5.0 2724=88, 6983/6988=85...(8) HB2 LYS 76 + H LEU 87 OK 47 97 55 87 5.0-5.6 11145/2809=49...(5) Violated in 0 structures by 0.00 A. Peak 6996 from nnoeabs.peaks (1.70, 8.12, 116.88 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.97: HB2 LYS 85 + H LEU 87 OK 97 100 100 97 2.7-3.3 6959/8865=46...(11) ! HD2 LYS 86 - H LEU 87 far 0 100 0 - 4.6-5.2 HG3 ARG 89 - H LEU 87 far 0 73 0 - 5.5-8.9 HB3 GLU 81 - H LEU 87 far 0 68 0 - 6.0-6.5 HB3 ARG 109 - H LEU 87 far 0 81 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 6998 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 86 + H LEU 87 OK 100 100 100 100 6.3-7.1 3.0/11563=95...(9) HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.8-6.1 7017/7008=100...(8) HE3 LYS 86 + H LEU 87 OK 85 100 85 100 6.4-7.6 3.0/11563=95...(9) HA2 GLY 78 - H LEU 87 far 0 90 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 6999 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HE2 LYS 86 + H LEU 87 OK 100 100 100 100 6.3-7.1 3.0/11563=95...(9) HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.8-6.1 4.0/7008=100...(8) * HE3 LYS 86 + H LEU 87 OK 85 100 85 100 6.4-7.6 3.0/11563=95...(9) HA2 GLY 78 - H LEU 87 far 0 89 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7000 from nnoeabs.peaks (4.64, 8.12, 116.88 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASN 139 - H LEU 87 far 0 97 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 7001 from nnoeabs.peaks (1.61, 8.12, 116.88 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + H LEU 87 OK 100 100 100 100 2.5-2.9 4.0=72, 1.8/7002=68...(20) HG LEU 108 - H LEU 87 far 0 99 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 7002 from nnoeabs.peaks (1.23, 8.12, 116.88 ppm; 3.75 A increased from 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + H LEU 87 OK 100 100 100 100 3.6-3.7 4.0=83, 1.8/7001=78...(20) Violated in 0 structures by 0.00 A. Peak 7003 from nnoeabs.peaks (1.30, 8.12, 116.88 ppm; 4.09 A increased from 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + H LEU 87 OK 100 100 100 100 2.2-3.9 2.1/2801=84, 2.1/2809=73...(18) HG2 LYS 85 - H LEU 87 far 0 83 0 - 4.8-5.5 HG12 ILE 83 - H LEU 87 far 0 100 0 - 7.0-7.8 QB ALA 104 - H LEU 87 far 0 83 0 - 8.6-9.1 HG LEU 79 - H LEU 87 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 7004 from nnoeabs.peaks (0.71, 8.12, 116.88 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.4-3.2 2801=92, 2802/3.0=56...(24) QD1 LEU 87 + H LEU 87 OK 100 100 100 100 2.3-3.8 2.1/2801=64, 2809=63...(27) QD2 LEU 108 - H LEU 87 far 0 81 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 7005 from nnoeabs.peaks (0.71, 8.12, 116.88 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.4-3.2 2801=92, 2802/3.0=56...(24) * QD1 LEU 87 + H LEU 87 OK 100 100 100 100 2.3-3.8 2.1/2801=64, 2809=63...(27) QD2 LEU 108 - H LEU 87 far 0 78 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 7006 from nnoeabs.peaks (7.54, 8.12, 116.88 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * H TRP 88 + H LEU 87 OK 100 100 100 100 2.6-2.7 7008=100, 7009/3.0=47...(14) H LYS 86 + H LEU 87 OK 86 87 100 99 2.7-2.9 6988=80, 3.0/6991=52...(19) H ILE 91 - H LEU 87 far 0 99 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 7007 from nnoeabs.peaks (7.54, 7.54, 118.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 88 + H TRP 88 OK 100 100 - 100 H LEU 95 + H LEU 95 OK 68 68 - 100 Peak 7008 from nnoeabs.peaks (8.12, 7.54, 118.45 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 87 + H TRP 88 OK 98 100 100 98 2.6-2.7 7006=53, 3.0/7009=47...(14) Violated in 0 structures by 0.00 A. Peak 7009 from nnoeabs.peaks (4.64, 7.54, 118.45 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 87 + H TRP 88 OK 99 100 100 99 3.0-3.3 3.6=92, 3.0/7008=59...(9) HA ASN 139 - H TRP 88 far 0 97 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 7010 from nnoeabs.peaks (1.61, 7.54, 118.45 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + H TRP 88 OK 100 100 100 100 3.5-4.5 4.6=100 HB2 LEU 97 - H LEU 95 far 0 63 0 - 6.5-6.6 HG LEU 108 - H TRP 88 far 0 99 0 - 6.9-8.0 HG LEU 108 - H LEU 95 far 0 65 0 - 8.6-9.4 HB3 LEU 64 - H LEU 95 far 0 68 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 7011 from nnoeabs.peaks (1.23, 7.54, 118.45 ppm; 4.62 A increased from 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 87 + H TRP 88 OK 100 100 100 100 4.3-4.5 4.6=99, 3.0/7009=84...(13) HB3 LEU 97 - H LEU 95 poor 11 42 25 - 5.1-5.5 QG2 THR 99 - H LEU 95 far 0 39 0 - 8.0-9.0 QG2 THR 99 - H TRP 88 far 0 68 0 - 8.8-9.6 QG2 THR 107 - H LEU 95 far 0 60 0 - 9.1-10.4 QG2 THR 107 - H TRP 88 far 0 95 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 7012 from nnoeabs.peaks (1.30, 7.54, 118.45 ppm; 5.07 A increased from 4.77 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 87 + H TRP 88 OK 100 100 100 100 4.5-4.9 7003/7008=80...(11) QB ALA 104 - H TRP 88 far 0 83 0 - 6.4-7.0 HG12 ILE 83 - H TRP 88 far 0 100 0 - 6.5-7.5 HG2 LYS 85 - H TRP 88 far 0 83 0 - 7.4-8.0 QB ALA 104 - H LEU 95 far 0 49 0 - 7.8-8.3 HG LEU 79 - H TRP 88 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 7013 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.65 A increased from 4.37 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + H TRP 88 OK 100 100 100 100 2.5-4.7 2802/7009=81...(15) QD1 LEU 87 + H TRP 88 OK 80 100 80 100 4.4-5.3 2809/7008=73...(15) QD2 LEU 108 - H LEU 95 far 0 48 0 - 5.3-6.3 QD2 LEU 108 - H TRP 88 far 0 81 0 - 6.9-7.3 QD2 LEU 87 - H LEU 95 far 0 68 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 7014 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.65 A increased from 4.37 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 87 + H TRP 88 OK 100 100 100 100 2.5-4.7 2802/7009=81...(15) * QD1 LEU 87 + H TRP 88 OK 80 100 80 100 4.4-5.3 2809/7008=73...(15) QD2 LEU 108 - H LEU 95 far 0 46 0 - 5.3-6.3 QD2 LEU 108 - H TRP 88 far 0 78 0 - 6.9-7.3 QD2 LEU 87 - H LEU 95 far 0 68 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 7015 from nnoeabs.peaks (4.17, 7.54, 118.45 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HA TRP 88 + H TRP 88 OK 100 100 100 100 2.7-2.7 3.0=100 HA LEU 64 - H LEU 95 far 0 68 0 - 6.9-7.5 HA LYS 76 - H TRP 88 far 0 87 0 - 8.8-9.4 HA TRP 88 - H LEU 95 far 0 68 0 - 8.8-9.2 HA PHE 67 - H LEU 95 far 0 42 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 7016 from nnoeabs.peaks (3.30, 7.54, 118.45 ppm; 3.60 A increased from 3.20 A): 1 out of 3 assignments used, quality = 0.97: * HB2 TRP 88 + H TRP 88 OK 97 100 100 97 2.2-3.6 4.0=72, 1.8/7017=71...(7) HD3 ARG 109 - H TRP 88 far 0 100 0 - 8.2-10.8 HB2 TRP 88 - H LEU 95 far 0 68 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 7017 from nnoeabs.peaks (3.07, 7.54, 118.45 ppm; 3.68 A increased from 3.27 A): 1 out of 6 assignments used, quality = 0.98: * HB3 TRP 88 + H TRP 88 OK 98 100 100 98 2.2-3.5 4.0=77, 1.8/7016=76...(12) HB3 ASP 65 - H LEU 95 far 0 39 0 - 4.7-6.5 HE2 LYS 86 - H TRP 88 far 0 100 0 - 7.5-8.2 HE3 LYS 86 - H TRP 88 far 0 100 0 - 7.6-8.8 HB3 ASP 30 - H LEU 95 far 0 68 0 - 8.0-8.9 HB3 TRP 88 - H LEU 95 far 0 68 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 7019 from nnoeabs.peaks (7.20, 7.54, 118.45 ppm; 5.15 A increased from 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + H TRP 88 OK 100 100 100 100 4.5-5.0 2822/3.0=85, 4.2/7016=75...(8) HE3 TRP 88 - H LEU 95 far 0 68 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 7024 from nnoeabs.peaks (7.75, 7.54, 118.45 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + H TRP 88 OK 100 100 100 100 4.4-4.5 7030/3.0=76...(10) H GLU 90 - H LEU 95 far 0 68 0 - 8.4-8.6 H SER 100 - H LEU 95 far 0 35 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 7025 from nnoeabs.peaks (7.49, 9.54, 128.00 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HE1 TRP 88 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 7026 from nnoeabs.peaks (9.54, 9.54, 128.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 88 + HE1 TRP 88 OK 100 100 - 100 Peak 7027 from nnoeabs.peaks (6.83, 9.54, 128.00 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 88 + HE1 TRP 88 OK 100 100 100 100 2.8-2.8 2.8=100 HE21 GLN 133 - HE1 TRP 88 far 0 87 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 7028 from nnoeabs.peaks (7.75, 7.75, 117.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 7029 from nnoeabs.peaks (7.54, 7.75, 117.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H ILE 91 + H GLU 90 OK 99 99 100 100 2.6-2.7 7048=99, 7067/7065=34...(22) ! H TRP 88 - H GLU 90 far 0 100 0 - 4.4-4.5 H LYS 86 - H GLU 90 far 0 87 0 - 8.2-8.5 H LEU 95 - H GLU 90 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 7030 from nnoeabs.peaks (4.17, 7.75, 117.84 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + H GLU 90 OK 100 100 100 100 3.9-4.4 7046/7048=75...(10) HA LYS 76 - H GLU 90 far 0 87 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 7031 from nnoeabs.peaks (4.29, 7.75, 117.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + H GLU 90 OK 100 100 100 100 3.5-3.5 3.5=100 HB THR 99 - H GLU 90 far 0 63 0 - 6.1-7.3 HA SER 100 - H GLU 90 far 0 98 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 7032 from nnoeabs.peaks (1.93, 7.75, 117.84 ppm; 3.85 A increased from 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 89 + H GLU 90 OK 100 100 100 100 2.5-3.8 2866=100, 1.8/2874=69...(10) HB2 LYS 86 - H GLU 90 far 0 89 0 - 6.8-8.2 QE MET 68 - H GLU 90 far 0 68 0 - 8.5-9.0 HG13 ILE 83 - H GLU 90 far 0 85 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 7033 from nnoeabs.peaks (1.90, 7.75, 117.84 ppm; 4.12 A increased from 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 89 + H GLU 90 OK 100 100 100 100 3.7-4.0 2874=100, 1.8/2866=83...(10) HB3 LYS 93 - H GLU 90 far 0 98 0 - 5.1-5.5 HB2 LYS 86 - H GLU 90 far 0 90 0 - 6.8-8.2 QE MET 68 - H GLU 90 far 0 99 0 - 8.5-9.0 HG13 ILE 83 - H GLU 90 far 0 93 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 7034 from nnoeabs.peaks (1.67, 7.75, 117.84 ppm; 4.32 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.98: * HG2 ARG 89 + H GLU 90 OK 98 100 100 98 2.1-4.2 2.8/7032=73, 1.8/7035=72...(6) HD2 LYS 93 - H GLU 90 far 0 96 0 - 5.8-8.6 HD3 LYS 93 - H GLU 90 far 0 92 0 - 7.1-8.8 HG LEU 97 - H GLU 90 far 0 87 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 7035 from nnoeabs.peaks (1.72, 7.75, 117.84 ppm; 4.54 A increased from 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 89 + H GLU 90 OK 100 100 100 100 2.2-4.6 1.8/7034=83, 2.8/7032=78...(7) HB2 LYS 85 - H GLU 90 far 0 71 0 - 7.4-7.7 HD2 LYS 86 - H GLU 90 far 0 73 0 - 9.3-10.2 HB3 GLU 81 - H GLU 90 far 0 100 0 - 9.9-10.2 Violated in 2 structures by 0.00 A. Peak 7038 from nnoeabs.peaks (4.08, 7.75, 117.84 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H GLU 90 OK 100 100 100 100 2.8-2.8 2.9=100 HA THR 99 - H GLU 90 far 0 68 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 7039 from nnoeabs.peaks (2.03, 7.75, 117.84 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + H GLU 90 OK 99 100 100 99 2.2-2.9 2917=59, 1.8/2924=55...(22) HB3 GLU 90 + H GLU 90 OK 77 78 100 99 3.5-3.6 3.9=58, 1.8/2917=53...(21) Violated in 0 structures by 0.00 A. Peak 7040 from nnoeabs.peaks (2.00, 7.75, 117.84 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 90 + H GLU 90 OK 99 100 100 99 3.5-3.6 2924=65, 1.8/2917=54...(21) HB2 GLU 90 + H GLU 90 OK 78 78 100 99 2.2-2.9 3.9=60, 1.8/2924=56...(22) QE MET 59 - H GLU 90 far 0 90 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 7041 from nnoeabs.peaks (2.27, 7.75, 117.84 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + H GLU 90 OK 99 100 100 99 1.6-2.9 2931=46, 3.0/2924=44...(25) HG3 GLU 90 + H GLU 90 OK 90 90 100 99 2.6-3.7 3.0/2924=44, 3.0/2917=42...(24) HG3 GLU 75 - H GLU 90 far 0 90 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 7042 from nnoeabs.peaks (2.26, 7.75, 117.84 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + H GLU 90 OK 99 100 100 99 2.6-3.7 2938=45, 3.0/2924=43...(24) HG2 GLU 90 + H GLU 90 OK 90 90 100 99 1.6-2.9 3.0/2924=43, 3.0/2917=41...(25) Violated in 0 structures by 0.00 A. Peak 7043 from nnoeabs.peaks (7.53, 7.75, 117.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + H GLU 90 OK 100 100 100 100 2.6-2.7 7048=100, 7067/7065=35...(22) H TRP 88 - H GLU 90 far 0 99 0 - 4.4-4.5 H LYS 86 - H GLU 90 far 0 71 0 - 8.2-8.5 H LEU 95 - H GLU 90 far 0 99 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (8.67, 7.75, 117.84 ppm; 4.39 A increased from 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H GLU 90 OK 100 100 100 100 4.2-4.3 7065=100, 7067/7048=83...(15) Violated in 0 structures by 0.00 A. Peak 7045 from nnoeabs.peaks (7.53, 7.53, 120.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 91 + H ILE 91 OK 100 100 - 100 Peak 7046 from nnoeabs.peaks (4.17, 7.53, 120.51 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 88 + H ILE 91 OK 100 100 100 100 3.1-3.3 2953/7055=50...(17) HA LYS 76 - H ILE 91 far 0 87 0 - 7.9-8.4 HG1 THR 74 - H ILE 91 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 7047 from nnoeabs.peaks (4.29, 7.53, 120.51 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + H ILE 91 OK 100 100 100 100 4.2-4.4 3.5/7048=84...(13) HB THR 99 - H ILE 91 far 0 63 0 - 7.2-7.9 HA LEU 95 - H ILE 91 far 0 78 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 7048 from nnoeabs.peaks (7.75, 7.53, 120.51 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H ILE 91 OK 100 100 100 100 2.6-2.7 7043=82, 7065/7067=30...(23) Violated in 0 structures by 0.00 A. Peak 7049 from nnoeabs.peaks (4.08, 7.53, 120.51 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H ILE 91 OK 100 100 100 100 3.5-3.5 3.6=100 HA THR 99 - H ILE 91 far 0 68 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 7050 from nnoeabs.peaks (2.03, 7.53, 120.51 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + H ILE 91 OK 100 100 100 100 2.6-3.7 2923=76, 1.8/2930=66...(19) HB3 GLU 90 + H ILE 91 OK 78 78 100 100 3.8-4.2 1.8/2923=65, 4.7=63...(16) Violated in 0 structures by 0.00 A. Peak 7051 from nnoeabs.peaks (2.00, 7.53, 120.51 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 90 + H ILE 91 OK 100 100 100 100 3.8-4.2 2930=81, 1.8/2923=68...(16) HB2 GLU 90 + H ILE 91 OK 78 78 100 100 2.6-3.7 1.8/2930=68, 4.7=67...(18) QE MET 59 - H ILE 91 far 0 90 0 - 6.9-8.1 HB3 GLU 75 - H ILE 91 far 0 60 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 7052 from nnoeabs.peaks (2.27, 7.53, 120.51 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + H ILE 91 OK 100 100 100 100 2.1-4.2 3.0/2930=70, 3.0/2923=70...(19) HG3 GLU 90 + H ILE 91 OK 90 90 100 100 3.8-4.4 3.0/2930=70, 3.0/2923=70...(20) HG3 GLU 75 - H ILE 91 far 0 90 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 7053 from nnoeabs.peaks (2.26, 7.53, 120.51 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + H ILE 91 OK 100 100 100 100 3.8-4.4 3.0/2930=65, 3.0/2923=65...(20) HG2 GLU 90 + H ILE 91 OK 90 90 100 100 2.1-4.2 3.0/2930=65, 3.0/2923=65...(19) Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (3.70, 7.53, 120.51 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H ILE 91 OK 100 100 100 100 2.8-2.8 2.9=100 HA LEU 108 - H ILE 91 far 0 83 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (2.39, 7.53, 120.51 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 91 + H ILE 91 OK 100 100 100 100 2.8-2.9 2954=67, 2.1/7056=54...(28) HG2 MET 59 - H ILE 91 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (0.93, 7.53, 120.51 ppm; 3.71 A increased from 3.50 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 91 + H ILE 91 OK 100 100 100 100 3.7-3.7 2962=92, 2.1/7055=79...(28) HB2 LEU 108 - H ILE 91 far 0 100 0 - 6.6-7.2 Violated in 2 structures by 0.00 A. Peak 7057 from nnoeabs.peaks (1.42, 7.53, 120.51 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + H ILE 91 OK 100 100 100 100 1.6-1.7 1.8/7058=69, 2.1/2986=65...(28) HG3 LYS 93 - H ILE 91 far 0 97 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 7058 from nnoeabs.peaks (1.05, 7.53, 120.51 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + H ILE 91 OK 100 100 100 100 3.3-3.3 2978=76, 1.8/7057=73...(28) Violated in 0 structures by 0.00 A. Peak 7059 from nnoeabs.peaks (0.32, 7.53, 120.51 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + H ILE 91 OK 100 100 100 100 2.3-2.7 2986=100, 2.1/7057=69...(33) Violated in 0 structures by 0.00 A. Peak 7060 from nnoeabs.peaks (8.67, 7.53, 120.51 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H ILE 91 OK 100 100 100 100 2.6-2.8 7067=100, 7069/7055=43...(19) Violated in 0 structures by 0.00 A. Peak 7061 from nnoeabs.peaks (7.62, 7.53, 120.51 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + H ILE 91 OK 100 100 100 100 4.1-4.2 3.2/7067=97, 7080/3.6=87...(13) H LEU 97 - H ILE 91 far 0 57 0 - 8.3-8.7 H VAL 82 - H ILE 91 far 0 97 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 7062 from nnoeabs.peaks (8.67, 8.67, 113.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H THR 92 OK 100 100 - 100 Peak 7063 from nnoeabs.peaks (4.17, 8.67, 113.41 ppm; 4.54 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + H THR 92 OK 100 100 100 100 4.2-4.5 7046/7067=77...(12) HA LEU 64 - H THR 92 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 7064 from nnoeabs.peaks (4.29, 8.67, 113.41 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + H THR 92 OK 100 100 100 100 3.4-3.7 2857=91, 8947/7076=66...(14) HB THR 99 - H THR 92 far 0 63 0 - 5.6-6.3 HA LEU 95 - H THR 92 far 0 78 0 - 7.7-7.7 HA SER 100 - H THR 92 far 0 98 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (7.75, 8.67, 113.41 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + H THR 92 OK 100 100 100 100 4.2-4.3 7044=95, 7048/7067=81...(15) H SER 100 - H THR 92 far 0 63 0 - 8.1-9.0 Violated in 1 structures by 0.00 A. Peak 7066 from nnoeabs.peaks (4.08, 8.67, 113.41 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H THR 92 OK 100 100 100 100 4.4-4.7 3.6/7067=83, 7080/3.2=79...(15) HA THR 99 - H THR 92 far 10 68 15 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 7067 from nnoeabs.peaks (7.53, 8.67, 113.41 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + H THR 92 OK 100 100 100 100 2.6-2.8 7060=95, 7055/7069=41...(19) H LEU 95 - H THR 92 far 0 99 0 - 5.0-5.1 H TRP 88 - H THR 92 far 0 99 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 7068 from nnoeabs.peaks (3.70, 8.67, 113.41 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H THR 92 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 108 - H THR 92 far 0 83 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 7069 from nnoeabs.peaks (2.39, 8.67, 113.41 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + H THR 92 OK 100 100 100 100 2.5-2.6 2961=63, 2.1/2969=53...(23) HG2 MET 59 - H THR 92 far 0 100 0 - 7.4-10.3 HG3 MET 59 - H THR 92 far 0 100 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 7070 from nnoeabs.peaks (0.93, 8.67, 113.41 ppm; 3.99 A increased from 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + H THR 92 OK 100 100 100 100 3.8-3.9 2969=100, 2.1/7069=84...(22) HB2 LEU 108 - H THR 92 far 0 100 0 - 5.6-6.2 HB2 LEU 64 - H THR 92 far 0 99 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 7071 from nnoeabs.peaks (1.42, 8.67, 113.41 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + H THR 92 OK 100 100 100 100 3.4-3.7 3.0/7069=75...(20) HG3 LYS 93 - H THR 92 far 0 97 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 7072 from nnoeabs.peaks (1.05, 8.67, 113.41 ppm; 4.68 A increased from 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + H THR 92 OK 100 100 100 100 4.5-4.7 1.8/7071=89, 3.0/7069=86...(17) Violated in 0 structures by 0.00 A. Peak 7073 from nnoeabs.peaks (0.32, 8.67, 113.41 ppm; 4.50 A increased from 4.23 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + H THR 92 OK 100 100 100 100 4.2-4.4 2986/7067=81...(21) Violated in 0 structures by 0.00 A. Peak 7074 from nnoeabs.peaks (3.65, 8.67, 113.41 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + H THR 92 OK 100 100 100 100 2.8-2.8 2.9=100 HA2 GLY 94 - H THR 92 far 0 92 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 7075 from nnoeabs.peaks (4.24, 8.67, 113.41 ppm; 3.76 A increased from 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 92 + H THR 92 OK 100 100 100 100 3.6-3.6 3000=97, 2.1/7076=85...(19) HA LYS 93 - H THR 92 far 0 68 0 - 5.3-5.3 HB THR 99 - H THR 92 far 0 78 0 - 5.6-6.3 HA LEU 95 - H THR 92 far 0 63 0 - 7.7-7.7 Violated in 0 structures by 0.00 A. Peak 7076 from nnoeabs.peaks (1.15, 8.67, 113.41 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 92 + H THR 92 OK 100 100 100 100 2.3-2.5 3005=96, 3006/2.9=50...(23) QD1 LEU 69 - H THR 92 far 0 96 0 - 4.2-4.3 HB2 LEU 72 - H THR 92 far 0 96 0 - 5.4-5.6 HG2 LYS 76 - H THR 92 far 0 97 0 - 7.4-8.4 HG LEU 64 - H THR 92 far 0 90 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 7077 from nnoeabs.peaks (7.62, 8.67, 113.41 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + H THR 92 OK 100 100 100 100 2.7-2.8 3.2=100 H LEU 97 - H THR 92 far 0 57 0 - 5.8-6.3 HD22 ASN 96 - H THR 92 far 0 83 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 7078 from nnoeabs.peaks (7.62, 7.62, 120.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 93 + H LYS 93 OK 100 100 - 100 Peak 7079 from nnoeabs.peaks (4.29, 7.62, 120.75 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + H LYS 93 OK 100 100 100 100 4.1-4.6 10068=100, 7064/3.2=72...(12) HB THR 99 + H LYS 93 OK 40 63 95 67 4.1-5.3 2.1/10154=38...(7) HA LEU 95 - H LYS 93 far 0 78 0 - 7.0-7.0 HA SER 100 - H LYS 93 far 0 98 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 7080 from nnoeabs.peaks (4.08, 7.62, 120.75 ppm; 3.78 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H LYS 93 OK 100 100 100 100 3.5-3.7 2914=82, 3033/7089=70...(10) HA THR 99 - H LYS 93 far 0 68 0 - 4.8-6.0 Violated in 0 structures by 0.00 A. Peak 7081 from nnoeabs.peaks (7.53, 7.62, 120.75 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 91 + H LYS 93 OK 100 100 100 100 4.1-4.2 7061=100, 7067/3.2=97...(13) H LEU 95 + H LYS 93 OK 99 99 100 100 4.1-4.1 7110/7096=95...(11) H TRP 88 - H LYS 93 far 0 99 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 7082 from nnoeabs.peaks (3.70, 7.62, 120.75 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H LYS 93 OK 100 100 100 100 4.4-4.5 9001/7096=72...(14) HA LEU 108 - H LYS 93 far 0 83 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 7083 from nnoeabs.peaks (8.67, 7.62, 120.75 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H LYS 93 OK 100 100 100 100 2.7-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 7084 from nnoeabs.peaks (3.65, 7.62, 120.75 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + H LYS 93 OK 100 100 100 100 3.5-3.5 3.6=100 HA2 GLY 94 - H LYS 93 far 0 92 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 7085 from nnoeabs.peaks (4.24, 7.62, 120.75 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 92 + H LYS 93 OK 98 100 100 98 3.5-3.6 2.1/7086=46, 3004=44...(19) HA LYS 93 + H LYS 93 OK 68 68 100 100 2.8-2.8 2.9=100 HB THR 99 - H LYS 93 far 0 78 0 - 4.1-5.3 HA LEU 95 - H LYS 93 far 0 63 0 - 7.0-7.0 Violated in 0 structures by 0.00 A. Peak 7086 from nnoeabs.peaks (1.15, 7.62, 120.75 ppm; 4.07 A increased from 3.62 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 92 + H LYS 93 OK 100 100 100 100 3.9-4.0 4.4=81, 7076/3.2=75...(22) QD1 LEU 69 - H LYS 93 far 0 96 0 - 5.8-6.0 HB2 LEU 72 - H LYS 93 far 0 96 0 - 6.2-6.5 HG2 LYS 76 - H LYS 93 far 0 97 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 7087 from nnoeabs.peaks (4.22, 7.62, 120.75 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 93 + H LYS 93 OK 100 100 100 100 2.8-2.8 2.9=100 HB THR 92 + H LYS 93 OK 64 68 100 93 3.5-3.6 2.1/7086=38, 2.8/9010=29...(17) Violated in 0 structures by 0.00 A. Peak 7088 from nnoeabs.peaks (1.84, 7.62, 120.75 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + H LYS 93 OK 100 100 100 100 2.8-3.0 3022=95, 1.8/7089=68...(39) HB3 MET 68 - H LYS 93 far 0 85 0 - 8.0-8.5 HG LEU 69 - H LYS 93 far 0 89 0 - 8.8-9.1 Violated in 4 structures by 0.00 A. Peak 7089 from nnoeabs.peaks (1.89, 7.62, 120.75 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 93 + H LYS 93 OK 100 100 100 100 2.1-2.2 3034=93, 1.8/7088=66...(38) HB3 ARG 89 - H LYS 93 far 0 98 0 - 5.0-6.5 QE MET 68 - H LYS 93 far 0 90 0 - 6.1-6.5 HB ILE 101 - H LYS 93 far 0 97 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 7090 from nnoeabs.peaks (1.53, 7.62, 120.75 ppm; 4.27 A increased from 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 93 + H LYS 93 OK 100 100 100 100 4.0-4.4 3045=96, 2.9/7089=87...(34) HG3 LYS 76 - H LYS 93 far 0 100 0 - 8.0-8.9 HD2 LYS 76 - H LYS 93 far 0 100 0 - 9.4-10.0 Violated in 1 structures by 0.01 A. Peak 7091 from nnoeabs.peaks (1.41, 7.62, 120.75 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: ! HG3 LYS 93 - H LYS 93 far 0 100 0 - 4.6-4.7 HG12 ILE 91 - H LYS 93 far 0 97 0 - 5.5-5.7 Violated in 20 structures by 0.77 A. Peak 7092 from nnoeabs.peaks (1.68, 7.62, 120.75 ppm; 4.31 A): 3 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + H LYS 93 OK 100 100 100 100 4.1-4.7 3067=94, 3069/7088=82...(47) HD3 LYS 93 + H LYS 93 OK 65 65 100 100 4.2-4.7 3.4/7089=78, 3.4/7088=78...(49) HG LEU 97 + H LYS 93 OK 44 99 45 98 4.7-5.3 2.1/9034=45, 9013/3.2=37...(18) HG2 ARG 89 - H LYS 93 far 0 96 0 - 5.1-7.8 HB3 LEU 95 - H LYS 93 far 0 71 0 - 6.1-6.3 HB2 MET 68 - H LYS 93 far 0 90 0 - 7.0-7.5 HB2 LEU 95 - H LYS 93 far 0 96 0 - 7.1-7.2 HB VAL 71 - H LYS 93 far 0 96 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (1.65, 7.62, 120.75 ppm; 4.35 A increased from 4.09 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 93 + H LYS 93 OK 100 100 100 100 4.2-4.7 3.4/7089=79, 3.4/7088=79...(49) HD2 LYS 93 + H LYS 93 OK 65 65 100 100 4.1-4.7 3.4/7089=79, 3.4/7088=79...(47) HG2 ARG 89 - H LYS 93 far 0 92 0 - 5.1-7.8 HB2 MET 68 - H LYS 93 far 0 97 0 - 7.0-7.5 HB2 LEU 95 - H LYS 93 far 0 92 0 - 7.1-7.2 HB VAL 71 - H LYS 93 far 0 92 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 7096 from nnoeabs.peaks (7.81, 7.62, 120.75 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H LYS 93 OK 100 100 100 100 2.8-2.8 7098=88, 7100/7088=44...(23) Violated in 0 structures by 0.00 A. Peak 7097 from nnoeabs.peaks (7.81, 7.81, 108.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 7098 from nnoeabs.peaks (7.62, 7.81, 108.31 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 93 + H GLY 94 OK 99 100 100 99 2.8-2.8 3.2=99 H LEU 97 - H GLY 94 far 0 57 0 - 5.4-5.7 HD22 ASN 96 - H GLY 94 far 0 83 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 7099 from nnoeabs.peaks (4.22, 7.81, 108.31 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + H GLY 94 OK 100 100 100 100 3.5-3.6 3.6=100 HB THR 92 - H GLY 94 far 0 68 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 7100 from nnoeabs.peaks (1.84, 7.81, 108.31 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 93 + H GLY 94 OK 100 100 100 100 2.5-2.7 3032=96, 1.8/3044=65...(27) HB3 MET 68 - H GLY 94 far 0 85 0 - 6.1-6.5 HG LEU 69 - H GLY 94 far 0 89 0 - 8.5-8.7 HB3 LYS 76 - H GLY 94 far 0 92 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7101 from nnoeabs.peaks (1.89, 7.81, 108.31 ppm; 3.77 A increased from 3.55 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 93 + H GLY 94 OK 100 100 100 100 3.4-3.7 3044=100, 1.8/7100=83...(27) QE MET 68 + H GLY 94 OK 81 90 100 89 3.8-4.2 9910/8545=39...(13) HB3 ARG 89 - H GLY 94 far 0 98 0 - 7.6-9.0 HB3 LEU 69 - H GLY 94 far 0 93 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 7102 from nnoeabs.peaks (1.53, 7.81, 108.31 ppm; 4.90 A increased from 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 93 + H GLY 94 OK 100 100 100 100 4.4-5.1 3055=100, 2.9/7100=91...(23) HG3 LYS 76 - H GLY 94 far 0 100 0 - 8.0-8.8 HD2 LYS 76 - H GLY 94 far 0 100 0 - 8.6-9.3 HB2 LEU 29 - H GLY 94 far 0 100 0 - 9.1-11.3 Violated in 1 structures by 0.01 A. Peak 7103 from nnoeabs.peaks (1.41, 7.81, 108.31 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + H GLY 94 OK 100 100 100 100 4.5-4.8 2.9/7100=86, 2.9/3044=82...(25) HG12 ILE 91 - H GLY 94 far 0 97 0 - 6.3-6.4 Violated in 1 structures by 0.01 A. Peak 7104 from nnoeabs.peaks (1.68, 7.81, 108.31 ppm; 5.02 A increased from 4.73 A): 3 out of 8 assignments used, quality = 0.99: * HD2 LYS 93 + H GLY 94 OK 95 100 95 100 4.0-5.8 3069/7100=89...(24) HB2 MET 68 + H GLY 94 OK 75 90 100 83 4.7-5.2 4.2/7101=32...(8) HG LEU 97 + H GLY 94 OK 44 99 45 97 5.4-5.9 10140/7110=61, ~9034=39...(12) HB3 LEU 95 - H GLY 94 far 4 71 5 - 5.6-5.7 HD3 LYS 93 - H GLY 94 far 3 65 5 - 4.9-6.0 HB2 LEU 95 - H GLY 94 far 0 96 0 - 6.0-6.1 HG2 ARG 89 - H GLY 94 far 0 96 0 - 7.2-10.1 HB VAL 71 - H GLY 94 far 0 96 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 7105 from nnoeabs.peaks (1.65, 7.81, 108.31 ppm; 5.10 A increased from 4.80 A): 2 out of 6 assignments used, quality = 0.93: HB2 MET 68 + H GLY 94 OK 81 97 100 84 4.7-5.2 4.2/7101=32...(8) HD2 LYS 93 + H GLY 94 OK 62 65 95 100 4.0-5.8 3.4/7100=87, 3.4/3044=84...(24) ! HD3 LYS 93 - H GLY 94 far 10 100 10 - 4.9-6.0 HB2 LEU 95 - H GLY 94 far 0 92 0 - 6.0-6.1 HG2 ARG 89 - H GLY 94 far 0 92 0 - 7.2-10.1 HB VAL 71 - H GLY 94 far 0 92 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 7108 from nnoeabs.peaks (3.64, 7.81, 108.31 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + H GLY 94 OK 100 100 100 100 2.8-2.8 3.0=100 HA THR 92 - H GLY 94 far 0 92 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 7109 from nnoeabs.peaks (3.96, 7.81, 108.31 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + H GLY 94 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 7110 from nnoeabs.peaks (7.54, 7.81, 108.31 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 95 + H GLY 94 OK 99 100 100 99 2.6-2.7 7112=85, 3.5/7108=44...(14) H ILE 91 - H GLY 94 far 0 99 0 - 4.9-5.1 H TRP 88 - H GLY 94 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 7111 from nnoeabs.peaks (7.54, 7.54, 118.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 95 + H LEU 95 OK 100 100 - 100 H TRP 88 + H TRP 88 OK 68 68 - 100 Peak 7112 from nnoeabs.peaks (7.81, 7.54, 118.97 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 94 + H LEU 95 OK 100 100 100 100 2.6-2.7 7110=100, 7108/3.5=49...(14) H THR 110 - H TRP 88 far 0 62 0 - 9.6-10.3 H GLY 94 - H TRP 88 far 0 68 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 7113 from nnoeabs.peaks (3.64, 7.54, 118.97 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * HA2 GLY 94 + H LEU 95 OK 99 100 100 99 3.5-3.5 3.5=95, 7108/7110=60...(10) HA THR 92 + H LEU 95 OK 90 92 100 98 3.4-3.5 9067/7120=39, 9003=37...(19) HA ILE 83 - H TRP 88 far 0 34 0 - 4.6-5.5 HA ARG 109 - H TRP 88 far 0 41 0 - 7.2-8.4 HA THR 92 - H TRP 88 far 0 57 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 7114 from nnoeabs.peaks (3.96, 7.54, 118.97 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA3 GLY 94 + H LEU 95 OK 100 100 100 100 3.0-3.0 3.5=100 HA LYS 86 + H TRP 88 OK 34 42 100 79 2.9-3.2 3.6/7006=31...(12) HA PHE 106 - H TRP 88 far 0 68 0 - 7.7-8.5 HA LEU 29 - H LEU 95 far 0 92 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 7115 from nnoeabs.peaks (4.27, 7.54, 118.97 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 95 + H LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 92 - H LEU 95 far 0 63 0 - 4.9-5.0 HA ARG 89 - H TRP 88 far 0 46 0 - 5.4-5.4 HB THR 99 - H LEU 95 far 0 99 0 - 7.2-8.8 HA ARG 89 - H LEU 95 far 0 78 0 - 7.8-8.2 HB THR 99 - H TRP 88 far 0 66 0 - 8.7-10.2 HB THR 92 - H TRP 88 far 0 35 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (1.67, 7.54, 118.97 ppm; 3.57 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 95 + H LEU 95 OK 100 100 100 100 3.5-3.6 3.9=77, 3.0/7118=60...(20) HG LEU 97 + H LEU 95 OK 84 87 100 97 3.7-4.0 2.1/10137=47...(19) HB2 MET 68 + H LEU 95 OK 84 100 100 84 3.6-4.1 8430/7119=41...(9) HG2 ARG 89 - H TRP 88 far 7 68 10 - 4.1-7.0 HD2 LYS 93 - H LEU 95 far 0 96 0 - 5.0-7.6 HD3 LYS 93 - H LEU 95 far 0 92 0 - 5.5-7.4 HB VAL 71 - H LEU 95 far 0 100 0 - 7.3-7.7 HG2 ARG 89 - H LEU 95 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 7117 from nnoeabs.peaks (1.70, 7.54, 118.97 ppm; 3.43 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + H LEU 95 OK 100 100 100 100 3.1-3.2 3.9=68, 3.0/7118=56...(21) HG LEU 97 + H LEU 95 OK 76 85 95 95 3.7-4.0 2.1/10137=42...(18) HG3 ARG 89 - H TRP 88 far 0 46 0 - 4.5-7.2 HD2 LYS 93 - H LEU 95 far 0 71 0 - 5.0-7.6 HB2 LYS 85 - H TRP 88 far 0 67 0 - 5.3-5.8 HD2 LYS 86 - H TRP 88 far 0 68 0 - 5.3-6.6 HB3 ARG 109 - H TRP 88 far 0 51 0 - 6.3-8.7 HB3 GLU 81 - H TRP 88 far 0 42 0 - 7.9-8.3 HG3 ARG 89 - H LEU 95 far 0 78 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 7118 from nnoeabs.peaks (1.76, 7.54, 118.97 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 95 + H LEU 95 OK 100 100 100 100 1.7-1.9 2.1/7119=67, 3143=61...(21) HG LEU 72 - H LEU 95 far 0 68 0 - 4.9-5.2 HB ILE 83 - H TRP 88 far 0 66 0 - 7.3-8.3 HB3 MET 59 - H LEU 95 far 0 85 0 - 8.2-9.6 HG LEU 72 - H TRP 88 far 0 39 0 - 9.1-9.4 HB2 GLU 81 - H TRP 88 far 0 49 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7119 from nnoeabs.peaks (0.78, 7.54, 118.97 ppm; 3.21 A): 1 out of 11 assignments used, quality = 1.00: * QD2 LEU 95 + H LEU 95 OK 100 100 100 100 2.2-2.4 3151=82, 2.1/7118=62...(23) QD2 LEU 72 - H LEU 95 far 0 90 0 - 3.9-4.4 QG2 VAL 73 - H TRP 88 far 0 46 0 - 5.8-6.6 QD1 LEU 72 - H LEU 95 far 0 83 0 - 6.0-6.2 QD1 LEU 79 - H TRP 88 far 0 67 0 - 6.6-7.3 QG2 VAL 73 - H LEU 95 far 0 78 0 - 7.3-7.7 QD1 LEU 72 - H TRP 88 far 0 49 0 - 8.0-8.5 QD2 LEU 95 - H TRP 88 far 0 68 0 - 8.8-9.4 QG1 VAL 80 - H TRP 88 far 0 51 0 - 9.1-9.9 QD1 ILE 136 - H TRP 88 far 0 48 0 - 9.3-10.1 QD2 LEU 72 - H TRP 88 far 0 56 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 7120 from nnoeabs.peaks (0.82, 7.54, 118.97 ppm; 3.65 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + H LEU 95 OK 100 100 100 100 3.5-3.6 3159=85, 2.1/7118=76...(24) QD1 LEU 95 - H TRP 88 far 0 68 0 - 8.5-8.8 QG1 VAL 80 - H TRP 88 far 0 49 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 7121 from nnoeabs.peaks (8.08, 7.54, 118.97 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + H LEU 95 OK 100 100 100 100 2.2-2.4 7123=100, 7149/9098=39...(19) Violated in 0 structures by 0.00 A. Peak 7122 from nnoeabs.peaks (8.08, 8.08, 116.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + H ASN 96 OK 100 100 - 100 Peak 7123 from nnoeabs.peaks (7.54, 8.08, 116.13 ppm; 2.95 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 95 + H ASN 96 OK 99 100 100 99 2.2-2.4 7121=81, 9098/7149=33...(19) H ILE 91 - H ASN 96 far 0 99 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (4.27, 8.08, 116.13 ppm; 3.58 A increased from 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 95 + H ASN 96 OK 100 100 100 100 3.5-3.6 3.6=100 HB THR 92 - H ASN 96 far 0 63 0 - 4.3-4.6 HB THR 99 - H ASN 96 far 0 99 0 - 6.4-8.2 HA ARG 89 - H ASN 96 far 0 78 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 7125 from nnoeabs.peaks (1.67, 8.08, 116.13 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 95 + H ASN 96 OK 98 100 100 98 4.0-4.1 3.9/7123=52, 4.6=50...(15) HG LEU 97 + H ASN 96 OK 85 87 100 98 3.1-3.5 3209/7149=44...(22) HD3 LYS 93 - H ASN 96 far 0 92 0 - 4.5-6.8 HD2 LYS 93 - H ASN 96 far 0 96 0 - 4.7-7.4 HB2 MET 68 - H ASN 96 far 0 100 0 - 5.7-6.1 HB VAL 71 - H ASN 96 far 0 100 0 - 9.5-9.9 HG2 ARG 89 - H ASN 96 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 7126 from nnoeabs.peaks (1.70, 8.08, 116.13 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 95 + H ASN 96 OK 99 100 100 99 2.7-2.9 4.6=58, 3.9/7123=57...(15) HG LEU 97 + H ASN 96 OK 84 85 100 99 3.1-3.5 3209/7149=46...(22) HD2 LYS 93 - H ASN 96 far 0 71 0 - 4.7-7.4 HG3 ARG 89 - H ASN 96 far 0 78 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 7127 from nnoeabs.peaks (1.76, 8.08, 116.13 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 95 + H ASN 96 OK 100 100 100 100 2.9-3.2 7118/7123=76...(13) HG LEU 72 - H ASN 96 far 0 68 0 - 7.1-7.3 HB3 MET 59 - H ASN 96 far 0 85 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 7128 from nnoeabs.peaks (0.78, 8.08, 116.13 ppm; 4.25 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + H ASN 96 OK 100 100 100 100 4.0-4.1 7119/7123=80...(18) QD2 LEU 72 - H ASN 96 far 0 90 0 - 5.8-6.2 QD1 LEU 72 - H ASN 96 far 0 83 0 - 7.6-7.9 QG2 VAL 73 - H ASN 96 far 0 78 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 7129 from nnoeabs.peaks (0.82, 8.08, 116.13 ppm; 4.23 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + H ASN 96 OK 100 100 100 100 3.8-4.1 2.1/7127=75...(20) Violated in 0 structures by 0.00 A. Peak 7130 from nnoeabs.peaks (4.38, 8.08, 116.13 ppm; 2.55 A): 1 out of 3 assignments used, quality = 0.96: * HA ASN 96 + H ASN 96 OK 96 100 100 96 2.5-2.6 3167=79, 7150/7149=30...(12) HA ASP 65 - H ASN 96 far 0 78 0 - 7.9-8.3 HA ASP 30 - H ASN 96 far 0 96 0 - 8.7-10.1 Violated in 1 structures by 0.00 A. Peak 7131 from nnoeabs.peaks (2.74, 8.08, 116.13 ppm; 3.70 A increased from 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + H ASN 96 OK 100 100 100 100 3.5-3.7 3174=99, 3175/7130=80...(12) Violated in 0 structures by 0.00 A. Peak 7132 from nnoeabs.peaks (3.11, 8.08, 116.13 ppm; 3.77 A increased from 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + H ASN 96 OK 100 100 100 100 3.5-3.7 3181=100, 3.0/7130=78...(15) Violated in 0 structures by 0.00 A. Peak 7134 from nnoeabs.peaks (7.60, 8.08, 116.13 ppm; 4.45 A increased from 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + H ASN 96 OK 100 100 100 100 4.2-4.9 10124=83, 7145/7131=77...(4) H LYS 93 + H ASN 96 OK 83 83 100 100 4.6-4.7 2.9/11692=79...(15) Violated in 0 structures by 0.00 A. Peak 7135 from nnoeabs.peaks (7.65, 8.08, 116.13 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + H ASN 96 OK 100 100 100 100 1.8-2.0 7149=100, 7150/7130=49...(16) H LYS 93 - H ASN 96 far 0 57 0 - 4.6-4.7 H LEU 66 - H ASN 96 far 0 95 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 7136 from nnoeabs.peaks (6.80, 6.80, 113.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 96 + HD21 ASN 96 OK 100 100 - 100 Peak 7138 from nnoeabs.peaks (4.38, 6.80, 113.11 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.4-4.5 4.4=100 HA ASP 30 - HD21 ASN 96 far 0 96 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 7139 from nnoeabs.peaks (2.74, 6.80, 113.11 ppm; 3.80 A increased from 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 2 structures by 0.03 A. Peak 7140 from nnoeabs.peaks (3.11, 6.80, 113.11 ppm; 3.25 A): 0 out of 1 assignment used, quality = 0.00: ! HB3 ASN 96 - HD21 ASN 96 far 10 100 10 - 3.5-4.1 Violated in 20 structures by 0.76 A. Peak 7141 from nnoeabs.peaks (7.60, 6.80, 113.11 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HD21 ASN 96 OK 100 100 100 100 1.7-1.7 1.7=100 H LYS 93 - HD21 ASN 96 far 0 83 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 7142 from nnoeabs.peaks (7.60, 7.60, 113.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 96 + HD22 ASN 96 OK 100 100 - 100 Peak 7144 from nnoeabs.peaks (4.38, 7.60, 113.11 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HD22 ASN 96 OK 100 100 100 100 1.8-3.9 3172=100, 3175/7145=85 HA ASP 65 - HD22 ASN 96 far 0 78 0 - 8.8-11.1 HA ASP 30 - HD22 ASN 96 far 0 96 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 7145 from nnoeabs.peaks (2.74, 7.60, 113.11 ppm; 2.96 A): 1 out of 1 assignment used, quality = 0.92: * HB2 ASN 96 + HD22 ASN 96 OK 92 100 100 92 2.3-3.5 3179=86, 3175/3172=31 Violated in 2 structures by 0.05 A. Peak 7146 from nnoeabs.peaks (3.11, 7.60, 113.11 ppm; 3.59 A increased from 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HD22 ASN 96 OK 100 100 100 100 2.3-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 7147 from nnoeabs.peaks (6.80, 7.60, 113.11 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 96 + HD22 ASN 96 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7148 from nnoeabs.peaks (7.65, 7.65, 117.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 97 + H LEU 97 OK 100 100 - 100 Peak 7149 from nnoeabs.peaks (8.08, 7.65, 117.93 ppm; 2.95 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + H LEU 97 OK 100 100 100 100 1.8-2.0 7135=93, 7130/7150=46...(16) Violated in 0 structures by 0.00 A. Peak 7150 from nnoeabs.peaks (4.38, 7.65, 117.93 ppm; 3.33 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 96 + H LEU 97 OK 100 100 100 100 3.2-3.4 3173=99, 7130/7149=66...(11) HA ASP 65 - H LEU 97 far 0 78 0 - 8.1-8.4 Violated in 2 structures by 0.00 A. Peak 7151 from nnoeabs.peaks (2.74, 7.65, 117.93 ppm; 4.46 A increased from 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + H LEU 97 OK 100 100 100 100 3.4-4.4 3180=100, 1.8/7152=93...(8) Violated in 0 structures by 0.00 A. Peak 7152 from nnoeabs.peaks (3.11, 7.65, 117.93 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.95: * HB3 ASN 96 + H LEU 97 OK 95 100 95 100 3.3-4.3 3187=95, 3.0/7150=63...(11) Violated in 1 structures by 0.03 A. Peak 7155 from nnoeabs.peaks (4.55, 7.65, 117.93 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + H LEU 97 OK 100 100 100 100 2.7-2.9 2.9=100 HA PRO 98 - H LEU 97 far 0 100 0 - 5.6-5.9 HA MET 59 - H LEU 97 far 0 99 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (1.60, 7.65, 117.93 ppm; 3.74 A increased from 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 97 + H LEU 97 OK 100 100 100 100 3.5-3.6 3195=100, 1.8/7157=85...(18) HG LEU 108 - H LEU 97 far 0 100 0 - 7.8-9.2 HB3 LEU 64 - H LEU 97 far 0 97 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 7157 from nnoeabs.peaks (1.26, 7.65, 117.93 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 97 + H LEU 97 OK 100 100 100 100 2.7-3.0 3202=62, 1.8/3195=57...(18) QB ALA 104 - H LEU 97 far 0 73 0 - 6.3-6.8 QG2 THR 99 - H LEU 97 far 0 100 0 - 6.7-7.7 HG12 ILE 101 - H LEU 97 far 0 68 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 7158 from nnoeabs.peaks (1.68, 7.65, 117.93 ppm; 2.89 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 97 + H LEU 97 OK 99 100 100 99 1.9-2.3 2.1/7159=49, 3209=46...(21) HB3 LEU 95 + H LEU 97 OK 66 85 100 78 2.6-2.8 3.9/9098=24, 4.6/7149=23...(13) HB2 LEU 95 - H LEU 97 far 0 87 0 - 4.4-4.5 HD2 LYS 93 - H LEU 97 far 0 99 0 - 6.0-8.1 HB2 MET 68 - H LEU 97 far 0 78 0 - 6.9-7.3 HG2 ARG 89 - H LEU 97 far 0 87 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 7159 from nnoeabs.peaks (0.85, 7.65, 117.93 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + H LEU 97 OK 100 100 100 100 1.9-2.1 3217/2.9=64, 2.1/3209=55...(20) QD1 LEU 64 - H LEU 97 far 0 95 0 - 5.6-6.0 QG2 ILE 56 - H LEU 97 far 0 85 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 7160 from nnoeabs.peaks (0.88, 7.65, 117.93 ppm; 3.75 A increased from 3.34 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + H LEU 97 OK 100 100 100 100 3.6-3.8 3223=86, 2.1/3209=69...(20) QD1 ILE 101 - H LEU 97 far 0 100 0 - 4.5-4.8 QD1 LEU 64 - H LEU 97 far 0 81 0 - 5.6-6.0 QG2 ILE 101 - H LEU 97 far 0 100 0 - 7.5-8.1 QG1 VAL 63 - H LEU 97 far 0 68 0 - 8.1-9.2 QG2 ILE 56 - H LEU 97 far 0 92 0 - 9.2-9.9 Violated in 2 structures by 0.00 A. Peak 7161 from nnoeabs.peaks (8.31, 8.31, 113.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 99 + H THR 99 OK 100 100 - 100 H THR 18 + H THR 18 OK 81 81 - 100 Peak 7162 from nnoeabs.peaks (4.55, 8.31, 113.66 ppm; 3.39 A increased from 3.02 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 98 + H THR 99 OK 99 100 100 99 2.2-3.3 3257=95, 2.3/7163=50...(9) HA LEU 97 + H THR 99 OK 39 100 70 56 3.8-6.0 4.8/3257=29, 3.0/7171=12...(10) HA HIS 14 - H THR 18 far 0 44 0 - 5.6-11.9 HA MET 59 - H THR 99 far 0 95 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 7163 from nnoeabs.peaks (2.35, 8.31, 113.66 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + H THR 99 OK 100 100 100 100 3.5-4.0 3265=89, 2.3/3257=80...(10) Violated in 0 structures by 0.00 A. Peak 7164 from nnoeabs.peaks (1.95, 8.31, 113.66 ppm; 4.77 A increased from 4.24 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + H THR 99 OK 100 100 100 100 4.0-4.5 4.2=100 HB2 ARG 89 - H THR 99 far 9 87 10 - 5.3-8.4 HB ILE 56 - H THR 18 far 0 87 0 - 8.4-11.3 HB2 LYS 61 - H THR 18 far 0 86 0 - 9.0-15.5 HB2 GLN 62 - H THR 99 far 0 71 0 - 9.2-12.0 HG2 PRO 12 - H THR 18 far 0 56 0 - 9.3-13.1 HG3 PRO 12 - H THR 18 far 0 49 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 7165 from nnoeabs.peaks (2.04, 8.31, 113.66 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + H THR 99 OK 100 100 100 100 3.3-5.0 2.3/7163=100...(9) HG3 PRO 98 + H THR 99 OK 96 96 100 100 4.6-5.8 2.3/7163=100...(8) HB3 GLN 62 - H THR 99 far 0 76 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 7166 from nnoeabs.peaks (2.06, 8.31, 113.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 98 + H THR 99 OK 100 100 100 100 4.6-5.8 2.3/3265=100...(8) HG2 PRO 98 + H THR 99 OK 96 96 100 100 3.3-5.0 2.3/3265=100...(9) HB3 GLN 62 - H THR 99 far 0 97 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 7169 from nnoeabs.peaks (4.10, 8.31, 113.66 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + H THR 99 OK 100 100 100 100 2.3-2.8 3.0=100 HA GLU 90 - H THR 99 far 0 68 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 7170 from nnoeabs.peaks (4.27, 8.31, 113.66 ppm; 4.15 A): 3 out of 5 assignments used, quality = 1.00: * HB THR 99 + H THR 99 OK 100 100 100 100 2.5-3.0 3.8=100 HA THR 18 + H THR 18 OK 58 58 100 100 2.8-2.9 3.0=100 HB THR 92 + H THR 99 OK 47 78 80 76 3.1-5.1 ~10120=37, ~10163=36...(9) HA ARG 89 - H THR 99 far 0 63 0 - 5.5-5.9 HA LEU 95 - H THR 99 far 0 99 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 7171 from nnoeabs.peaks (1.26, 8.31, 113.66 ppm; 3.74 A increased from 3.52 A): 2 out of 9 assignments used, quality = 1.00: * QG2 THR 99 + H THR 99 OK 100 100 100 100 2.2-3.6 3300=100, 2.1/3295=66...(10) HB3 LEU 97 + H THR 99 OK 41 100 70 58 2.4-5.6 3.0/7162=18, 3293/3.0=17...(10) QB ALA 104 - H THR 99 poor 19 78 65 38 4.0-5.4 3293/3.0=15, 7177/4.6=10...(7) HG12 ILE 101 - H THR 99 far 0 63 0 - 5.5-7.4 HG12 ILE 58 - H THR 18 far 0 53 0 - 7.8-11.7 QG2 THR 102 - H THR 99 far 0 98 0 - 9.1-10.9 HG3 LYS 61 - H THR 18 far 0 88 0 - 9.7-17.8 HG3 LYS 61 - H THR 99 far 0 100 0 - 9.8-13.7 HG2 LYS 61 - H THR 99 far 0 99 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 7173 from nnoeabs.peaks (7.73, 7.73, 114.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 100 + H SER 100 OK 100 100 - 100 Peak 7175 from nnoeabs.peaks (4.10, 7.73, 114.05 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + H SER 100 OK 100 100 100 100 2.9-3.4 3.6=100 HA GLU 90 - H SER 100 far 0 68 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 7176 from nnoeabs.peaks (4.27, 7.73, 114.05 ppm; 4.48 A increased from 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 99 + H SER 100 OK 100 100 100 100 4.3-4.6 4.4=100 HB THR 92 - H SER 100 far 0 78 0 - 5.4-6.5 HA ARG 89 - H SER 100 far 0 63 0 - 6.3-7.0 Violated in 3 structures by 0.02 A. Peak 7177 from nnoeabs.peaks (1.26, 7.73, 114.05 ppm; 4.55 A): 3 out of 7 assignments used, quality = 1.00: * QG2 THR 99 + H SER 100 OK 100 100 100 100 2.5-3.6 4.0=100 QB ALA 104 + H SER 100 OK 63 78 100 81 3.8-4.6 10127/9166=45...(9) HB3 LEU 97 + H SER 100 OK 28 100 60 47 5.0-6.5 3293/3.6=20, 7171/4.6=14...(4) HG12 ILE 101 - H SER 100 poor 13 63 20 - 5.1-5.6 QG2 THR 102 - H SER 100 far 0 98 0 - 7.3-8.8 HG3 LYS 61 - H SER 100 far 0 100 0 - 9.4-12.1 HG2 LYS 61 - H SER 100 far 0 99 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 7178 from nnoeabs.peaks (4.30, 7.73, 114.05 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 100 + H SER 100 OK 100 100 100 100 2.9-2.9 2.9=100 HA ARG 89 - H SER 100 far 0 98 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 7179 from nnoeabs.peaks (3.83, 7.73, 114.05 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + H SER 100 OK 100 100 100 100 2.4-3.8 4.1=90, 1.8/3315=77...(10) HA ALA 104 - H SER 100 far 0 98 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 7180 from nnoeabs.peaks (4.01, 7.73, 114.05 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 100 + H SER 100 OK 100 100 100 100 2.6-3.7 3315=100, 3308/2.9=85...(6) HB THR 107 - H SER 100 far 0 100 0 - 8.9-10.0 HB2 SER 103 - H SER 100 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7181 from nnoeabs.peaks (7.43, 7.73, 114.05 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + H SER 100 OK 100 100 100 100 1.7-2.6 7183=81, 7184/2.9=78...(13) Violated in 0 structures by 0.00 A. Peak 7182 from nnoeabs.peaks (7.43, 7.43, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + H ILE 101 OK 100 100 - 100 Peak 7183 from nnoeabs.peaks (7.73, 7.43, 121.94 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H SER 100 + H ILE 101 OK 100 100 100 100 1.7-2.6 7181=100, 2.9/7184=85...(13) H GLN 62 - H ILE 101 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 7184 from nnoeabs.peaks (4.30, 7.43, 121.94 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.98: * HA SER 100 + H ILE 101 OK 98 100 100 98 3.2-3.3 3.6=86, 2.9/7181=39...(9) HA ARG 89 - H ILE 101 far 0 98 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 7185 from nnoeabs.peaks (3.83, 7.43, 121.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + H ILE 101 OK 99 100 100 99 3.6-4.6 4.5=99 HA ALA 104 + H ILE 101 OK 72 98 75 98 4.7-5.2 9169/3336=70...(8) Violated in 0 structures by 0.00 A. Peak 7186 from nnoeabs.peaks (4.01, 7.43, 121.94 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 100 + H ILE 101 OK 99 100 100 99 3.8-4.5 4.5=99 HB THR 107 - H ILE 101 far 0 100 0 - 7.3-7.8 HB2 SER 103 - H ILE 101 far 0 100 0 - 8.1-8.6 Violated in 4 structures by 0.01 A. Peak 7187 from nnoeabs.peaks (4.21, 7.43, 121.94 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + H ILE 101 OK 100 100 100 100 2.7-2.8 3.0=100 HA THR 102 - H ILE 101 far 0 100 0 - 5.7-5.9 HB THR 102 - H ILE 101 far 0 83 0 - 6.8-7.3 HA LYS 93 - H ILE 101 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 7188 from nnoeabs.peaks (1.90, 7.43, 121.94 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 101 + H ILE 101 OK 100 100 100 100 2.4-2.5 3328=68, 2.1/3336=46...(27) HB2 MET 59 - H ILE 101 far 0 87 0 - 6.5-9.1 HB3 ARG 89 - H ILE 101 far 0 100 0 - 6.9-8.3 HB3 LYS 93 - H ILE 101 far 0 97 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 7189 from nnoeabs.peaks (0.88, 7.43, 121.94 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 101 + H ILE 101 OK 100 100 100 100 3.7-3.8 3336=89, 2.1/7188=81...(25) QD1 ILE 101 + H ILE 101 OK 100 100 100 100 2.2-3.0 3360=82, 2.1/7191=74...(30) QD1 LEU 97 - H ILE 101 far 0 100 0 - 5.0-6.5 QD1 LEU 64 - H ILE 101 far 0 76 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 7190 from nnoeabs.peaks (1.23, 7.43, 121.94 ppm; 4.07 A increased from 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + H ILE 101 OK 100 100 100 100 3.8-4.0 3344=93, 1.8/7191=91...(23) QG2 THR 99 - H ILE 101 far 9 63 15 - 4.4-5.0 HB3 LEU 97 - H ILE 101 far 0 68 0 - 5.3-5.9 QG2 THR 107 - H ILE 101 far 0 97 0 - 7.5-8.0 HG3 LYS 61 - H ILE 101 far 0 63 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 7191 from nnoeabs.peaks (1.49, 7.43, 121.94 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + H ILE 101 OK 100 100 100 100 2.4-2.7 3352=86, 3.0/7188=58...(22) Violated in 0 structures by 0.00 A. Peak 7192 from nnoeabs.peaks (0.89, 7.43, 121.94 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 101 + H ILE 101 OK 100 100 100 100 2.2-3.0 3360=82, 2.1/7191=74...(30) QG2 ILE 101 + H ILE 101 OK 100 100 100 100 3.7-3.8 3336=89, 2.1/7188=81...(25) QD1 LEU 97 - H ILE 101 far 0 100 0 - 5.0-6.5 QD1 LEU 64 - H ILE 101 far 0 68 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 7194 from nnoeabs.peaks (8.24, 8.24, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 102 + H THR 102 OK 100 100 - 100 Peak 7196 from nnoeabs.peaks (4.21, 8.24, 120.14 ppm; 4.35 A): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.2 3.6=100 HA THR 102 + H THR 102 OK 100 100 100 100 2.6-2.8 3.0=100 HB THR 102 + H THR 102 OK 83 83 100 100 2.5-3.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 7197 from nnoeabs.peaks (1.90, 8.24, 120.14 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 101 + H THR 102 OK 100 100 100 100 4.1-4.4 4.3=100 HB2 MET 59 - H THR 102 poor 8 87 25 35 6.4-9.8 3346/10173=16...(4) Violated in 0 structures by 0.00 A. Peak 7198 from nnoeabs.peaks (0.88, 8.24, 120.14 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.6 4.1=100 QD1 ILE 101 + H THR 102 OK 100 100 100 100 5.0-5.3 3.1/3343=89, 3362/4.3=88...(13) QD1 LEU 97 - H THR 102 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 7199 from nnoeabs.peaks (1.23, 8.24, 120.14 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + H THR 102 OK 100 100 100 100 4.2-4.9 3340/3343=100...(8) QG2 THR 107 - H THR 102 poor 13 97 25 55 6.5-7.9 9245/3343=30...(4) HG3 LYS 61 - H THR 102 far 0 63 0 - 7.8-9.9 QG2 THR 99 - H THR 102 far 0 63 0 - 7.9-8.6 HB3 LEU 97 - H THR 102 far 0 68 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7201 from nnoeabs.peaks (0.89, 8.24, 120.14 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 101 + H THR 102 OK 100 100 100 100 5.0-5.3 3.1/3343=89, 3362/4.3=88...(13) QG2 ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.6 4.1=100 QD1 LEU 97 - H THR 102 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 7202 from nnoeabs.peaks (4.21, 8.24, 120.14 ppm; 4.36 A): 3 out of 4 assignments used, quality = 1.00: * HA THR 102 + H THR 102 OK 100 100 100 100 2.6-2.8 3.0=100 HA ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.2 3.6=100 HB THR 102 + H THR 102 OK 87 87 100 100 2.5-3.1 3.9=100 HB THR 92 - H THR 102 far 0 60 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 7203 from nnoeabs.peaks (4.23, 8.24, 120.14 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: * HB THR 102 + H THR 102 OK 100 100 100 100 2.5-3.1 3.9=100 HA THR 102 + H THR 102 OK 87 87 100 100 2.6-2.8 3.0=100 HA ILE 101 + H THR 102 OK 83 83 100 100 2.1-2.2 3.6=100 HB THR 92 - H THR 102 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 7204 from nnoeabs.peaks (1.27, 8.24, 120.14 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 102 + H THR 102 OK 100 100 100 100 1.9-3.8 4.0=100 QB ALA 104 + H THR 102 OK 78 95 85 97 4.6-5.0 10127/4.3=58...(9) HG3 LYS 61 - H THR 102 far 0 98 0 - 7.8-9.9 QG2 THR 99 - H THR 102 far 0 98 0 - 7.9-8.6 HG2 LYS 61 - H THR 102 far 0 100 0 - 8.0-10.5 HB3 LEU 97 - H THR 102 far 0 97 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (8.40, 8.40, 115.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 103 + H SER 103 OK 100 100 - 100 H LEU 116 + H LEU 116 OK 38 38 - 100 Peak 7208 from nnoeabs.peaks (4.21, 8.40, 115.87 ppm; 6.45 A): 3 out of 6 assignments used, quality = 1.00: * HA THR 102 + H SER 103 OK 100 100 100 100 2.2-3.6 3.6=100 HA ILE 101 + H SER 103 OK 91 100 100 91 3.9-5.3 3.2/10188=50...(7) HB THR 102 + H SER 103 OK 87 87 100 100 2.4-4.5 4.6=100 HA PHE 43 - H LEU 116 far 0 41 0 - 8.0-8.7 HA PHE 67 - H LEU 116 far 0 36 0 - 8.2-9.4 HB THR 92 - H SER 103 far 0 60 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 7209 from nnoeabs.peaks (4.23, 8.40, 115.87 ppm; 6.45 A): 3 out of 4 assignments used, quality = 1.00: * HB THR 102 + H SER 103 OK 100 100 100 100 2.4-4.5 4.6=100 HA THR 102 + H SER 103 OK 87 87 100 100 2.2-3.6 3.6=100 HA ILE 101 + H SER 103 OK 74 83 100 90 3.9-5.3 3.2/10188=50...(7) HB THR 92 - H SER 103 far 0 97 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 7210 from nnoeabs.peaks (1.27, 8.40, 115.87 ppm; 5.93 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 102 + H SER 103 OK 100 100 100 100 1.9-3.8 4.2=100 QB ALA 104 + H SER 103 OK 89 95 100 94 4.0-4.3 9205/3.0=82, 7204/4.6=33...(6) QG2 THR 99 - H SER 103 far 0 98 0 - 8.2-9.6 HB3 LEU 97 - H SER 103 far 0 97 0 - 8.8-10.3 HG2 LYS 61 - H SER 103 far 0 100 0 - 9.6-12.8 HG3 LYS 61 - H SER 103 far 0 98 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 7211 from nnoeabs.peaks (4.47, 8.40, 115.87 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + H SER 103 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7212 from nnoeabs.peaks (4.01, 8.40, 115.87 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HB2 SER 103 + H SER 103 OK 100 100 100 100 3.4-4.0 4.1=100 HB THR 107 + H SER 103 OK 78 100 100 78 5.2-6.9 7218/4.6=42...(4) HA MET 113 + H LEU 116 OK 45 45 100 100 3.2-5.1 10186/4.5=77...(9) HA LYS 114 + H LEU 116 OK 44 45 100 97 4.4-5.8 3.6/7433=77, 3.0/9312=70...(8) HB3 SER 100 - H SER 103 far 0 100 0 - 7.8-9.3 HA LEU 69 - H LEU 116 far 0 44 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 7213 from nnoeabs.peaks (3.96, 8.40, 115.87 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 103 + H SER 103 OK 100 100 100 100 2.6-3.9 4.1=100 HA ALA 60 - H SER 103 poor 20 99 55 36 7.1-10.2 8317/10188=22, 8317/10188=16 HA PHE 106 - H SER 103 far 0 100 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 7215 from nnoeabs.peaks (8.00, 8.00, 124.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 104 + H ALA 104 OK 100 100 - 100 Peak 7217 from nnoeabs.peaks (4.47, 8.00, 124.10 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + H ALA 104 OK 100 100 100 100 2.6-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 7218 from nnoeabs.peaks (4.01, 8.00, 124.10 ppm; 4.90 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 103 + H ALA 104 OK 100 100 100 100 4.0-4.4 4.6=100 HB THR 107 + H ALA 104 OK 99 100 100 100 4.7-5.0 3403/2.8=90, 9203/2.9=78...(8) HB3 SER 100 - H ALA 104 far 0 100 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 7219 from nnoeabs.peaks (3.96, 8.00, 124.10 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 103 + H ALA 104 OK 100 100 100 100 4.3-4.7 4.6=100 HA PHE 106 - H ALA 104 far 0 100 0 - 6.6-7.0 HA ALA 60 - H ALA 104 far 0 99 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 7220 from nnoeabs.peaks (3.84, 8.00, 124.10 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H ALA 104 OK 100 100 100 100 2.7-2.8 2.8=100 HB2 SER 100 - H ALA 104 far 0 98 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 7221 from nnoeabs.peaks (1.28, 8.00, 124.10 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 104 + H ALA 104 OK 100 100 100 100 2.0-2.1 2.9=100 QG2 THR 102 - H ALA 104 far 0 95 0 - 4.4-5.5 QG2 THR 99 - H ALA 104 far 0 78 0 - 7.2-7.9 HB3 LEU 97 - H ALA 104 far 0 73 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 7222 from nnoeabs.peaks (8.25, 8.00, 124.10 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 105 + H ALA 104 OK 100 100 100 100 2.8-3.3 7225=100, 7227/2.9=77...(13) H THR 102 + H ALA 104 OK 59 97 75 81 4.3-4.7 4.1/9193=49...(6) Violated in 0 structures by 0.00 A. Peak 7224 from nnoeabs.peaks (8.25, 8.25, 118.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 105 + H ALA 105 OK 100 100 - 100 Peak 7225 from nnoeabs.peaks (8.00, 8.25, 118.38 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 104 + H ALA 105 OK 100 100 100 100 2.8-3.3 2.9/7227=77, 7222=63...(14) H ARG 145 - H ALA 105 far 0 98 0 - 8.6-21.2 Violated in 0 structures by 0.00 A. Peak 7226 from nnoeabs.peaks (3.84, 8.25, 118.38 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H ALA 105 OK 100 100 100 100 3.6-3.6 3.6=100 HB2 SER 100 - H ALA 105 far 0 98 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 7227 from nnoeabs.peaks (1.28, 8.25, 118.38 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.99: * QB ALA 104 + H ALA 105 OK 99 100 100 99 2.0-2.3 3407=80, 9222/7229=42...(16) QG2 THR 102 - H ALA 105 far 0 95 0 - 6.9-7.8 QG2 THR 99 - H ALA 105 far 0 78 0 - 7.3-7.9 HB3 LEU 97 - H ALA 105 far 0 73 0 - 7.4-8.0 HG12 ILE 83 - H ALA 105 far 0 73 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7228 from nnoeabs.peaks (3.11, 8.25, 118.38 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 105 + H ALA 105 OK 100 100 100 100 2.7-2.8 2.9=100 HB3 PHE 106 - H ALA 105 far 0 93 0 - 5.0-5.7 HD2 ARG 145 - H ALA 105 far 0 99 0 - 7.8-25.5 HD3 ARG 145 - H ALA 105 far 0 99 0 - 8.7-25.1 Violated in 0 structures by 0.00 A. Peak 7229 from nnoeabs.peaks (1.12, 8.25, 118.38 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.94: * QB ALA 105 + H ALA 105 OK 94 100 100 94 2.1-2.2 3415=73, 7237/7235=32...(9) Violated in 0 structures by 0.00 A. Peak 7230 from nnoeabs.peaks (7.70, 8.25, 118.38 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H ALA 105 OK 100 100 100 100 2.6-2.9 7235=100, 7237/7229=66...(19) Violated in 0 structures by 0.00 A. Peak 7231 from nnoeabs.peaks (8.15, 8.25, 118.38 ppm; 4.22 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H ALA 105 OK 100 100 100 100 4.0-4.1 7248=100, 7244/7235=77...(17) Violated in 0 structures by 0.00 A. Peak 7232 from nnoeabs.peaks (7.70, 7.70, 117.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H PHE 106 OK 100 100 - 100 Peak 7234 from nnoeabs.peaks (3.84, 7.70, 117.43 ppm; 4.65 A increased from 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H PHE 106 OK 100 100 100 100 4.3-4.6 2.1/9226=81, 3.6/7235=79...(9) HA THR 110 - H PHE 106 far 0 65 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 7235 from nnoeabs.peaks (8.25, 7.70, 117.43 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H PHE 106 OK 100 100 100 100 2.6-2.9 7230=99, 7229/7237=66...(19) H THR 102 - H PHE 106 far 0 97 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 7236 from nnoeabs.peaks (3.11, 7.70, 117.43 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 105 + H PHE 106 OK 100 100 100 100 3.5-3.5 3.6=76, 2.1/7237=74...(17) HB3 PHE 106 + H PHE 106 OK 93 93 100 99 2.6-3.0 1.8/7239=78, 3438=76...(11) HD2 ARG 109 - H PHE 106 far 0 100 0 - 8.2-9.2 HD2 ARG 145 - H PHE 106 far 0 99 0 - 8.3-24.0 HD3 ARG 145 - H PHE 106 far 0 99 0 - 8.9-23.4 Violated in 0 structures by 0.00 A. Peak 7237 from nnoeabs.peaks (1.12, 7.70, 117.43 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.98: * QB ALA 105 + H PHE 106 OK 98 100 100 98 2.5-2.7 3418=71, 7229/7235=43...(17) Violated in 0 structures by 0.00 A. Peak 7238 from nnoeabs.peaks (3.96, 7.70, 117.43 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 106 + H PHE 106 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 103 - H PHE 106 far 5 100 5 - 3.7-5.2 HA LYS 86 - H PHE 106 far 0 68 0 - 7.6-8.1 HA3 GLY 143 - H PHE 106 far 0 93 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 7239 from nnoeabs.peaks (2.95, 7.70, 117.43 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.96: * HB2 PHE 106 + H PHE 106 OK 96 100 100 96 2.2-2.5 1.8/3438=54, 4.0=40...(12) Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (3.12, 7.70, 117.43 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 106 + H PHE 106 OK 99 100 100 99 2.6-3.0 3438=78, 1.8/7239=75...(11) HA ALA 105 + H PHE 106 OK 93 93 100 99 3.5-3.5 2.1/7237=71, 3.6=71...(17) HD2 ARG 109 - H PHE 106 far 0 97 0 - 8.2-9.2 HD2 ARG 145 - H PHE 106 far 0 99 0 - 8.3-24.0 HD3 ARG 145 - H PHE 106 far 0 99 0 - 8.9-23.4 Violated in 0 structures by 0.00 A. Peak 7241 from nnoeabs.peaks (7.14, 7.70, 117.43 ppm; 4.30 A increased from 4.04 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + H PHE 106 OK 100 100 100 100 3.9-4.2 2.5/7239=92, 4.5=87...(13) Violated in 0 structures by 0.00 A. Peak 7244 from nnoeabs.peaks (8.15, 7.70, 117.43 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * H THR 107 + H PHE 106 OK 99 100 100 99 2.4-2.5 7250=83, 7252/7239=33...(17) Violated in 0 structures by 0.00 A. Peak 7246 from nnoeabs.peaks (8.15, 8.15, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H THR 107 OK 100 100 - 100 Peak 7247 from nnoeabs.peaks (3.84, 8.15, 118.33 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H THR 107 OK 100 100 100 100 3.3-3.6 3402=58, 3403/3454=56...(15) HA THR 110 - H THR 107 far 0 65 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 7248 from nnoeabs.peaks (8.25, 8.15, 118.33 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H THR 107 OK 100 100 100 100 4.0-4.1 7231=93, 7235/7244=74...(17) H THR 102 - H THR 107 far 0 97 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 7249 from nnoeabs.peaks (3.11, 8.15, 118.33 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 105 + H THR 107 OK 100 100 100 100 4.0-4.2 3.6/7244=78...(14) HB3 PHE 106 + H THR 107 OK 93 93 100 100 2.9-4.3 4.6=93, 1.8/7252=87...(14) HD2 ARG 109 - H THR 107 far 0 100 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 7250 from nnoeabs.peaks (7.70, 8.15, 118.33 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H THR 107 OK 100 100 100 100 2.4-2.5 7244=100, 7239/7252=38...(17) Violated in 0 structures by 0.00 A. Peak 7251 from nnoeabs.peaks (3.96, 8.15, 118.33 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 106 + H THR 107 OK 100 100 100 100 3.4-3.5 3.6=100 HB3 SER 103 - H THR 107 poor 20 100 20 - 4.5-5.3 HA LYS 86 - H THR 107 far 0 68 0 - 9.3-9.9 HA ALA 60 - H THR 107 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 7252 from nnoeabs.peaks (2.95, 8.15, 118.33 ppm; 4.08 A increased from 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + H THR 107 OK 100 100 100 100 3.0-4.0 3437=97, 7239/7244=78...(13) Violated in 0 structures by 0.00 A. Peak 7253 from nnoeabs.peaks (3.12, 8.15, 118.33 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 106 + H THR 107 OK 100 100 100 100 2.9-4.3 3445=100, 1.8/7252=74...(14) HA ALA 105 + H THR 107 OK 93 93 100 100 4.0-4.2 3.6/7244=66, 2.9/7248=59...(14) HD2 ARG 109 - H THR 107 far 0 97 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 7254 from nnoeabs.peaks (7.14, 8.15, 118.33 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + H THR 107 OK 100 100 100 100 3.2-4.4 2.5/3445=82, 2.5/7252=80...(13) Violated in 0 structures by 0.00 A. Peak 7257 from nnoeabs.peaks (3.71, 8.15, 118.33 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 107 + H THR 107 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 108 - H THR 107 far 0 97 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 7258 from nnoeabs.peaks (4.02, 8.15, 118.33 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 107 + H THR 107 OK 99 100 100 99 2.3-2.6 3454=72, 2.1/7259=47...(15) HB2 SER 103 + H THR 107 OK 73 100 100 73 3.1-3.7 10217/7244=28...(7) Violated in 0 structures by 0.00 A. Peak 7259 from nnoeabs.peaks (1.22, 8.15, 118.33 ppm; 3.96 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + H THR 107 OK 100 100 100 100 3.7-3.8 4.0=95, 2.1/3454=78...(13) HG12 ILE 101 - H THR 107 far 0 97 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 7260 from nnoeabs.peaks (8.51, 8.15, 118.33 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + H THR 107 OK 100 100 100 100 2.5-2.7 3.2=100 H GLN 111 - H THR 107 far 0 87 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 7262 from nnoeabs.peaks (8.51, 8.51, 120.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + H LEU 108 OK 100 100 - 100 H LYS 48 + H LYS 48 OK 63 63 - 100 Peak 7263 from nnoeabs.peaks (3.84, 8.51, 120.86 ppm; 4.97 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 104 + H LEU 108 OK 100 100 100 100 3.7-4.2 7247/3.2=80...(8) HA3 GLY 50 - H LYS 48 far 0 47 0 - 5.8-6.3 HA THR 110 - H LEU 108 far 0 65 0 - 7.0-7.3 HA LEU 66 - H LEU 108 far 0 90 0 - 9.4-10.0 HD2 PRO 118 - H LYS 48 far 0 57 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 7266 from nnoeabs.peaks (3.96, 8.51, 120.86 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA PHE 106 + H LEU 108 OK 100 100 100 100 4.7-5.0 7281/7284=95, ~7244=84...(11) HA LYS 48 + H LYS 48 OK 62 62 100 100 2.8-2.9 3.0=100 HB3 SER 103 + H LEU 108 OK 38 100 65 58 7.0-7.8 ~7258=41, ~4675=15, ~4669=15 HA LYS 86 - H LEU 108 far 0 68 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 7267 from nnoeabs.peaks (8.15, 8.51, 120.86 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + H LEU 108 OK 100 100 100 100 2.5-2.7 3.2=100 H TYR 115 - H LEU 108 far 0 57 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 7268 from nnoeabs.peaks (3.71, 8.51, 120.86 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + H LEU 108 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 108 + H LEU 108 OK 97 97 100 100 2.8-2.8 2.8=100 HA ILE 91 - H LEU 108 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 7269 from nnoeabs.peaks (4.02, 8.51, 120.86 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 107 + H LEU 108 OK 100 100 100 100 2.2-2.6 3458=100, 3454/3.2=67...(14) HB2 SER 103 - H LEU 108 far 0 100 0 - 5.6-6.1 HA LEU 69 - H LEU 108 far 0 85 0 - 8.6-9.0 HA MET 113 - H LEU 108 far 0 87 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7270 from nnoeabs.peaks (1.22, 8.51, 120.86 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + H LEU 108 OK 100 100 100 100 2.8-3.4 4.4=97, 2.1/3458=80...(17) HG12 ILE 101 - H LEU 108 far 0 97 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 7271 from nnoeabs.peaks (3.72, 8.51, 120.86 ppm; 4.95 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + H LEU 108 OK 100 100 100 100 2.8-2.8 2.8=100 HA THR 107 + H LEU 108 OK 97 97 100 100 3.6-3.6 3.6=100 HA ILE 91 - H LEU 108 far 0 83 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 7272 from nnoeabs.peaks (0.93, 8.51, 120.86 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + H LEU 108 OK 100 100 100 100 3.2-3.6 3.6=100 HB2 LEU 64 - H LEU 108 far 0 97 0 - 6.5-7.2 QG2 ILE 91 - H LEU 108 far 0 100 0 - 6.5-7.1 QG1 VAL 53 - H LYS 48 far 0 41 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 7273 from nnoeabs.peaks (1.19, 8.51, 120.86 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 108 + H LEU 108 OK 100 100 100 100 2.7-3.3 3.6=100 QD1 LEU 69 - H LEU 108 far 0 83 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 7274 from nnoeabs.peaks (1.61, 8.51, 120.86 ppm; 4.01 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 108 + H LEU 108 OK 100 100 100 100 1.7-1.9 2.1/3501=73, 2.1/3509=73...(20) HG3 LYS 48 + H LYS 48 OK 61 61 100 100 2.8-4.1 1183=91, 1.8/1172=66...(22) HG3 ARG 49 + H LYS 48 OK 30 61 55 89 3.3-6.5 1274/6453=51, 3493=31...(13) HG3 ARG 109 - H LEU 108 far 0 60 0 - 7.0-7.3 HB2 LEU 97 - H LEU 108 far 0 100 0 - 7.3-8.2 HB3 LEU 64 - H LEU 108 far 0 98 0 - 7.3-8.2 HB2 LEU 79 - H LEU 108 far 0 96 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7275 from nnoeabs.peaks (0.73, 8.51, 120.86 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + H LEU 108 OK 100 100 100 100 1.8-3.5 3501=100, 3502/2.8=91...(20) QD1 LEU 108 + H LEU 108 OK 90 90 100 100 3.0-3.4 4.4=100 QG2 VAL 73 - H LEU 108 far 0 71 0 - 6.7-7.1 QD2 LEU 87 - H LEU 108 far 0 81 0 - 8.2-11.3 QD1 ILE 136 - H LEU 108 far 0 68 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 7276 from nnoeabs.peaks (0.75, 8.51, 120.86 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 108 + H LEU 108 OK 100 100 100 100 3.0-3.4 4.4=100 QD2 LEU 108 + H LEU 108 OK 90 90 100 100 1.8-3.5 3501=85, 2.1/3509=83...(20) QG2 VAL 73 - H LEU 108 far 0 98 0 - 6.7-7.1 QD1 ILE 136 - H LEU 108 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 7277 from nnoeabs.peaks (7.34, 8.51, 120.86 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + H LEU 108 OK 100 100 100 100 2.7-2.9 7284=100, 7287/3.6=69...(12) QD PHE 43 - H LYS 48 far 0 61 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 7279 from nnoeabs.peaks (7.34, 7.34, 118.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + H ARG 109 OK 100 100 - 100 Peak 7280 from nnoeabs.peaks (3.11, 7.34, 118.51 ppm; 4.86 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 105 + H ARG 109 OK 100 100 100 100 3.7-4.2 2.1/10207=75...(15) HD2 ARG 109 - H ARG 109 far 10 100 10 - 5.1-5.9 HB3 PHE 106 - H ARG 109 far 0 93 0 - 5.9-6.2 HA LEU 79 - H ARG 109 far 0 92 0 - 7.3-8.3 HA VAL 80 - H ARG 109 far 0 68 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7281 from nnoeabs.peaks (3.96, 7.34, 118.51 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 106 + H ARG 109 OK 100 100 100 100 3.8-4.1 3427=79, 3539/7293=52...(14) HA LYS 86 - H ARG 109 far 0 68 0 - 7.6-8.6 HB3 SER 103 - H ARG 109 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 7282 from nnoeabs.peaks (8.15, 7.34, 118.51 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + H ARG 109 OK 100 100 100 100 3.9-4.2 3.2/7284=100...(9) H TYR 115 - H ARG 109 far 0 57 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7283 from nnoeabs.peaks (3.71, 7.34, 118.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 107 + H ARG 109 OK 97 100 100 97 4.4-4.8 3.6/7284=67...(8) HA LEU 108 + H ARG 109 OK 97 97 100 100 3.5-3.6 3.6=100 HA ILE 136 - H ARG 109 far 0 100 0 - 8.1-8.8 HA ILE 91 - H ARG 109 far 0 97 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 7284 from nnoeabs.peaks (8.51, 7.34, 118.51 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 108 + H ARG 109 OK 100 100 100 100 2.7-2.9 7277=71, 3.6/7287=57...(12) H GLN 111 - H ARG 109 far 0 87 0 - 4.6-4.8 H VAL 80 - H ARG 109 far 0 83 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 7285 from nnoeabs.peaks (3.72, 7.34, 118.51 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + H ARG 109 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 107 + H ARG 109 OK 94 97 100 97 4.4-4.8 3.6/7284=65...(8) HA ILE 136 - H ARG 109 far 0 93 0 - 8.1-8.8 HA ILE 91 - H ARG 109 far 0 83 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 7286 from nnoeabs.peaks (0.93, 7.34, 118.51 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 108 + H ARG 109 OK 100 100 100 100 3.6-4.1 1.8/7287=80, 4.4=64...(10) QG2 ILE 91 - H ARG 109 far 0 100 0 - 6.3-6.9 HB2 LEU 64 - H ARG 109 far 0 97 0 - 8.5-9.1 Violated in 3 structures by 0.02 A. Peak 7287 from nnoeabs.peaks (1.19, 7.34, 118.51 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LEU 108 + H ARG 109 OK 99 100 100 99 2.3-2.9 1.8/7286=66, 4.4=53...(12) QD1 LEU 69 - H ARG 109 far 0 83 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 7288 from nnoeabs.peaks (1.61, 7.34, 118.51 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 108 + H ARG 109 OK 100 100 100 100 2.7-4.1 2.1/7290=76, 3.0/7287=70...(9) HG3 ARG 109 + H ARG 109 OK 60 60 100 100 4.3-4.6 4.3=85, 2.8/7292=76...(13) HB2 LEU 79 - H ARG 109 far 0 96 0 - 7.8-9.2 HB3 LEU 64 - H ARG 109 far 0 98 0 - 9.3-9.9 HB2 LEU 87 - H ARG 109 far 0 99 0 - 9.5-11.7 HB2 LEU 97 - H ARG 109 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 7289 from nnoeabs.peaks (0.73, 7.34, 118.51 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 108 + H ARG 109 OK 100 100 100 100 4.0-4.8 3503/7286=78...(10) QD1 LEU 108 + H ARG 109 OK 90 90 100 100 3.6-4.0 3.2/7287=73, 3.2/7286=69...(15) QG2 VAL 73 - H ARG 109 far 0 71 0 - 5.7-6.2 QD1 ILE 136 - H ARG 109 far 0 68 0 - 7.2-7.7 QD2 LEU 87 - H ARG 109 far 0 81 0 - 7.3-10.5 QD1 LEU 87 - H ARG 109 far 0 78 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 7290 from nnoeabs.peaks (0.75, 7.34, 118.51 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 108 + H ARG 109 OK 100 100 100 100 3.6-4.0 3511/7286=63...(15) QD2 LEU 108 - H ARG 109 far 5 90 5 - 4.0-4.8 QG2 VAL 73 - H ARG 109 far 0 98 0 - 5.7-6.2 QD1 ILE 136 - H ARG 109 far 0 97 0 - 7.2-7.7 Violated in 2 structures by 0.01 A. Peak 7291 from nnoeabs.peaks (3.61, 7.34, 118.51 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H ARG 109 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 7292 from nnoeabs.peaks (1.38, 7.34, 118.51 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.98: * HB2 ARG 109 + H ARG 109 OK 98 100 100 98 2.4-3.1 1.8/7293=70, 3530=68...(13) HB VAL 82 - H ARG 109 far 0 98 0 - 6.6-7.3 HD2 LYS 114 - H ARG 109 far 0 65 0 - 8.6-11.2 HB2 LEU 69 - H ARG 109 far 0 100 0 - 8.6-9.3 HG LEU 116 - H ARG 109 far 0 78 0 - 9.1-10.3 HG LEU 132 - H ARG 109 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7293 from nnoeabs.peaks (1.72, 7.34, 118.51 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ARG 109 + H ARG 109 OK 98 100 100 98 2.1-2.7 1.8/7292=72, 4.0=63...(13) HG3 ARG 89 - H ARG 109 far 0 100 0 - 8.5-12.1 HD2 LYS 86 - H ARG 109 far 0 81 0 - 8.8-11.6 HG3 ARG 140 - H ARG 109 far 0 87 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 7294 from nnoeabs.peaks (1.56, 7.34, 118.51 ppm; 4.56 A increased from 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + H ARG 109 OK 100 100 100 100 4.0-4.4 4.3=100 HG3 ARG 109 + H ARG 109 OK 90 90 100 100 4.3-4.6 4.3=100 HB3 LEU 79 - H ARG 109 far 0 95 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 7295 from nnoeabs.peaks (1.58, 7.34, 118.51 ppm; 4.14 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 109 + H ARG 109 OK 100 100 100 100 4.3-4.6 4.3=87, 2.8/7292=76...(14) HG2 ARG 109 + H ARG 109 OK 90 90 100 100 4.0-4.4 4.3=87, 2.8/7292=76...(15) HG LEU 108 + H ARG 109 OK 60 60 100 100 2.7-4.1 2.1/7290=77, 3.0/7287=71...(9) HB2 LEU 79 - H ARG 109 far 0 89 0 - 7.8-9.2 HB3 LEU 79 - H ARG 109 far 0 60 0 - 8.9-9.9 HB2 LEU 97 - H ARG 109 far 0 65 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 7296 from nnoeabs.peaks (3.11, 7.34, 118.51 ppm; 4.86 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 105 + H ARG 109 OK 100 100 100 100 3.7-4.2 2.1/10207=75...(15) ! HD2 ARG 109 - H ARG 109 far 10 100 10 - 5.1-5.9 HB3 PHE 106 - H ARG 109 far 0 97 0 - 5.9-6.2 HA LEU 79 - H ARG 109 far 0 97 0 - 7.3-8.3 HA VAL 80 - H ARG 109 far 0 78 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7297 from nnoeabs.peaks (3.30, 7.34, 118.51 ppm; 5.27 A increased from 4.44 A): 2 out of 2 assignments used, quality = 0.98: * HD3 ARG 109 + H ARG 109 OK 90 100 90 100 4.5-5.9 3.6/7292=89, 3.6/7293=89...(14) HB2 TRP 88 + H ARG 109 OK 84 100 85 99 4.5-6.0 9211/10207=70...(12) Violated in 0 structures by 0.00 A. Peak 7298 from nnoeabs.peaks (7.82, 7.34, 118.51 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.99: * H THR 110 + H ARG 109 OK 99 100 100 99 2.8-3.0 7305=91, 7308/7293=44...(13) Violated in 0 structures by 0.00 A. Peak 7299 from nnoeabs.peaks (8.53, 7.34, 118.51 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + H ARG 109 OK 98 100 100 98 4.6-4.8 3.4/7298=75...(11) H LEU 108 + H ARG 109 OK 87 87 100 100 2.7-2.9 4.6=95, 3.6/7287=72...(12) Violated in 0 structures by 0.00 A. Peak 7300 from nnoeabs.peaks (7.82, 7.82, 114.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + H THR 110 OK 100 100 - 100 Peak 7301 from nnoeabs.peaks (3.96, 7.82, 114.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 106 + H THR 110 OK 100 100 100 100 4.1-4.7 7281/7298=78...(8) HB3 SER 103 - H THR 110 far 0 100 0 - 8.3-9.3 HA LYS 86 - H THR 110 far 0 68 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7302 from nnoeabs.peaks (3.71, 7.82, 114.50 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + H THR 110 OK 100 100 100 100 3.6-3.9 3451=100, 3452/7314=80...(10) HA LEU 108 + H THR 110 OK 96 97 100 98 4.1-4.9 3.6/7298=85...(8) HA ILE 136 - H THR 110 far 0 100 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 7303 from nnoeabs.peaks (8.51, 7.82, 114.50 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 108 + H THR 110 OK 95 100 100 95 4.2-4.6 7284/7298=61...(12) H GLN 111 + H THR 110 OK 87 87 100 100 2.7-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 7304 from nnoeabs.peaks (3.72, 7.82, 114.50 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + H THR 110 OK 97 100 100 97 4.1-4.9 3.6/7298=79...(8) HA THR 107 + H THR 110 OK 97 97 100 100 3.6-3.9 3451=96, 3593/7314=72...(10) HA ILE 136 - H THR 110 far 0 93 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 7305 from nnoeabs.peaks (7.34, 7.82, 114.50 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + H THR 110 OK 100 100 100 100 2.8-3.0 7298=100, 7293/7308=47...(13) Violated in 0 structures by 0.00 A. Peak 7306 from nnoeabs.peaks (3.61, 7.82, 114.50 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H THR 110 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7307 from nnoeabs.peaks (1.38, 7.82, 114.50 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.99: * HB2 ARG 109 + H THR 110 OK 99 100 100 99 2.1-3.8 1.8/7308=81, 4.6=65...(10) HD2 LYS 114 - H THR 110 far 0 65 0 - 6.0-8.6 HB VAL 82 - H THR 110 far 0 98 0 - 8.6-9.3 HG LEU 116 - H THR 110 far 0 78 0 - 8.8-10.2 HG LEU 132 - H THR 110 far 0 100 0 - 8.9-9.8 HB2 LEU 69 - H THR 110 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 7308 from nnoeabs.peaks (1.72, 7.82, 114.50 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ARG 109 + H THR 110 OK 98 100 100 98 2.2-3.8 1.8/7307=69...(10) HG3 ARG 140 - H THR 110 far 0 87 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 7309 from nnoeabs.peaks (1.56, 7.82, 114.50 ppm; 5.14 A increased from 4.84 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + H THR 110 OK 100 100 100 100 4.4-5.1 2.8/7308=90, 2.8/7307=88...(13) HG3 ARG 109 + H THR 110 OK 90 90 100 100 4.4-5.2 2.8/7308=90, 2.8/7307=88...(13) HB3 LEU 79 - H THR 110 far 0 95 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 7310 from nnoeabs.peaks (1.58, 7.82, 114.50 ppm; 5.14 A increased from 4.84 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + H THR 110 OK 100 100 100 100 4.4-5.2 2.8/7308=90, 2.8/7307=88...(13) HG2 ARG 109 + H THR 110 OK 90 90 100 100 4.4-5.1 2.8/7308=90, 2.8/7307=88...(12) HG LEU 108 - H THR 110 far 3 60 5 - 5.1-6.3 HB2 LEU 79 - H THR 110 far 0 89 0 - 8.2-9.8 HB3 LEU 79 - H THR 110 far 0 60 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 7313 from nnoeabs.peaks (3.81, 7.82, 114.50 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 110 + H THR 110 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 104 - H THR 110 far 0 65 0 - 7.5-8.2 HA GLN 133 - H THR 110 far 0 83 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 7314 from nnoeabs.peaks (4.11, 7.82, 114.50 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 110 + H THR 110 OK 99 100 100 99 2.2-3.2 3594=80, 2.1/3599=52...(12) HA ARG 145 - H THR 110 far 0 85 0 - 9.6-23.6 Violated in 0 structures by 0.00 A. Peak 7315 from nnoeabs.peaks (1.03, 7.82, 114.50 ppm; 3.92 A increased from 3.30 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 110 + H THR 110 OK 100 100 100 100 3.4-3.8 3599=100, 2.1/7314=82...(11) QD2 LEU 69 - H THR 110 far 0 76 0 - 5.6-6.5 HG3 LYS 114 - H THR 110 far 0 78 0 - 6.4-8.9 HB2 LEU 116 - H THR 110 far 0 100 0 - 8.7-9.6 HG13 ILE 91 - H THR 110 far 0 89 0 - 9.1-9.8 QD2 LEU 116 - H THR 110 far 0 73 0 - 9.3-10.5 QG2 VAL 53 - H THR 110 far 0 76 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 7316 from nnoeabs.peaks (8.53, 7.82, 114.50 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + H THR 110 OK 100 100 100 100 2.7-3.0 3.4=100 H LEU 108 + H THR 110 OK 84 87 100 96 4.2-4.6 4.6/7298=57, 3.6/3451=54...(12) Violated in 0 structures by 0.00 A. Peak 7317 from nnoeabs.peaks (9.19, 7.82, 114.50 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: * H TYR 112 + H THR 110 OK 98 100 100 98 3.6-4.5 7354/3.6=69, 7356/3.0=66...(7) Violated in 0 structures by 0.00 A. Peak 7318 from nnoeabs.peaks (8.53, 8.53, 119.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 111 + H GLN 111 OK 100 100 - 100 Peak 7319 from nnoeabs.peaks (3.71, 8.53, 119.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + H GLN 111 OK 100 100 100 100 3.6-4.0 3451/3.4=95...(13) HA LEU 108 + H GLN 111 OK 97 97 100 100 3.7-4.1 3474/3.9=90, 7353/3.3=88...(17) Violated in 0 structures by 0.00 A. Peak 7320 from nnoeabs.peaks (3.72, 8.53, 119.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + H GLN 111 OK 100 100 100 100 3.7-4.1 7353/3.3=94, 3474/3.9=94...(17) HA THR 107 + H GLN 111 OK 97 97 100 100 3.6-4.0 10177/3603=94...(13) Violated in 0 structures by 0.00 A. Peak 7323 from nnoeabs.peaks (7.82, 8.53, 119.53 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + H GLN 111 OK 100 100 100 100 2.7-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 7325 from nnoeabs.peaks (4.11, 8.53, 119.53 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + H GLN 111 OK 100 100 100 100 2.0-2.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7326 from nnoeabs.peaks (1.03, 8.53, 119.53 ppm; 5.28 A): 3 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + H GLN 111 OK 100 100 100 100 2.3-3.9 4.4=100 QD2 LEU 69 + H GLN 111 OK 65 76 100 86 4.8-5.5 9919/3.3=41, 2047/3.9=22...(9) HG3 LYS 114 + H GLN 111 OK 23 78 30 100 5.0-7.3 ~3741=50, ~3614=50...(17) QG2 VAL 53 - H GLN 111 far 0 76 0 - 7.6-11.1 QD2 LEU 116 - H GLN 111 far 0 73 0 - 8.0-9.2 HB2 LEU 116 - H GLN 111 far 0 100 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 7327 from nnoeabs.peaks (4.64, 8.53, 119.53 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H GLN 111 OK 100 100 100 100 2.7-2.8 2.9=100 HG1 THR 110 + H GLN 111 OK 100 100 100 100 3.2-4.7 3.0/3603=92, 2.8/3598=87...(13) Violated in 0 structures by 0.00 A. Peak 7328 from nnoeabs.peaks (2.00, 8.53, 119.53 ppm; 5.05 A): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + H GLN 111 OK 100 100 100 100 2.3-2.7 3.9=100 QE MET 113 + H GLN 111 OK 64 100 65 99 5.0-6.2 9337/3.6=89...(6) QE MET 59 + H GLN 111 OK 24 99 35 68 4.9-6.1 3647/4.7=23...(8) Violated in 0 structures by 0.00 A. Peak 7329 from nnoeabs.peaks (1.90, 8.53, 119.53 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + H GLN 111 OK 100 100 100 100 3.5-3.6 3.9=100 HB2 MET 59 - H GLN 111 poor 16 81 20 - 7.3-8.8 HB3 LEU 69 - H GLN 111 far 0 99 0 - 8.3-9.1 HG13 ILE 83 - H GLN 111 far 0 90 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 7330 from nnoeabs.peaks (2.13, 8.53, 119.53 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + H GLN 111 OK 100 100 100 100 2.1-3.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 7331 from nnoeabs.peaks (2.78, 8.53, 119.53 ppm; 5.46 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + H GLN 111 OK 100 100 100 100 1.9-3.9 4.7=100 HE2 LYS 114 + H GLN 111 OK 27 81 35 97 3.4-8.2 ~10205=41, ~9339=36...(15) Violated in 0 structures by 0.00 A. Peak 7334 from nnoeabs.peaks (9.19, 8.53, 119.53 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H GLN 111 OK 100 100 100 100 2.7-3.0 3.3=100 Violated in 0 structures by 0.00 A. Peak 7336 from nnoeabs.peaks (6.88, 6.88, 109.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HE21 GLN 111 OK 100 100 - 100 HE21 GLN 22 + HE21 GLN 22 OK 65 65 - 100 Peak 7343 from nnoeabs.peaks (6.65, 6.88, 109.69 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 111 + HE21 GLN 111 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7344 from nnoeabs.peaks (6.65, 6.65, 109.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 111 + HE22 GLN 111 OK 100 100 - 100 Peak 7345 from nnoeabs.peaks (8.53, 6.65, 109.69 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HE22 GLN 111 OK 100 100 100 100 3.2-5.0 6.8=100 H LEU 108 - HE22 GLN 111 far 9 87 10 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 7346 from nnoeabs.peaks (4.64, 6.65, 109.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.9-4.3 5.9=100 HG1 THR 110 + HE22 GLN 111 OK 90 100 90 100 4.0-7.9 3.0/9294=99, ~10242=87...(7) HA ASP 16 - HE22 GLN 111 far 0 87 0 - 8.9-20.6 Violated in 0 structures by 0.00 A. Peak 7347 from nnoeabs.peaks (2.00, 6.65, 109.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HE22 GLN 111 OK 100 100 100 100 4.4-5.4 4.6=100 QE MET 59 + HE22 GLN 111 OK 42 99 50 85 5.7-8.3 10406/10987=68...(3) QE MET 113 - HE22 GLN 111 far 5 100 5 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 7349 from nnoeabs.peaks (2.13, 6.65, 109.69 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HE22 GLN 111 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7350 from nnoeabs.peaks (2.78, 6.65, 109.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.1-4.1 3.5=100 HE2 LYS 114 + HE22 GLN 111 OK 68 81 100 85 2.4-7.1 9287/9294=38...(7) HB2 ASN 54 - HE22 GLN 111 far 0 57 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 7351 from nnoeabs.peaks (6.88, 6.65, 109.69 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HE22 GLN 111 OK 100 100 100 100 1.7-1.7 1.7=100 HD2 HIS 14 - HE22 GLN 111 far 0 96 0 - 8.5-20.6 Violated in 0 structures by 0.00 A. Peak 7352 from nnoeabs.peaks (9.19, 9.19, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H TYR 112 OK 100 100 - 100 Peak 7353 from nnoeabs.peaks (3.72, 9.19, 121.48 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 108 + H TYR 112 OK 100 100 100 100 2.7-3.7 10224/9297=67...(14) HA THR 107 - H TYR 112 far 0 97 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 7354 from nnoeabs.peaks (3.61, 9.19, 121.48 ppm; 4.65 A increased from 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H TYR 112 OK 100 100 100 100 3.9-4.6 3526=70, 3.6/7317=51...(14) Violated in 0 structures by 0.00 A. Peak 7356 from nnoeabs.peaks (3.81, 9.19, 121.48 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 110 + H TYR 112 OK 100 100 100 100 3.9-5.1 7374/7377=81...(9) HA LEU 66 - H TYR 112 far 0 97 0 - 6.4-7.3 HD2 PRO 118 - H TYR 112 far 0 90 0 - 8.4-9.4 HA ALA 104 - H TYR 112 far 0 65 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 7357 from nnoeabs.peaks (8.53, 9.19, 121.48 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + H TYR 112 OK 100 100 100 100 2.7-3.0 3.3=100 H LEU 108 - H TYR 112 far 0 87 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 7358 from nnoeabs.peaks (4.64, 9.19, 121.48 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H TYR 112 OK 100 100 100 100 3.5-3.6 3.6=100 HG1 THR 110 - H TYR 112 far 0 100 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 7359 from nnoeabs.peaks (2.00, 9.19, 121.48 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLN 111 + H TYR 112 OK 99 100 100 99 2.1-3.0 4.6=73, 1.8/7360=71...(9) QE MET 113 - H TYR 112 far 0 100 0 - 5.0-6.1 QE MET 59 - H TYR 112 far 0 99 0 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (1.90, 9.19, 121.48 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + H TYR 112 OK 100 100 100 100 3.0-4.0 4.6=86, 1.8/7359=83...(8) HB3 LEU 69 - H TYR 112 far 0 99 0 - 5.6-6.3 HB2 MET 59 - H TYR 112 far 0 81 0 - 7.6-9.7 HG13 ILE 83 - H TYR 112 far 0 90 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 7361 from nnoeabs.peaks (2.13, 9.19, 121.48 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + H TYR 112 OK 100 100 100 100 3.9-5.2 3.0/7359=100...(6) HB VAL 73 - H TYR 112 far 0 97 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 7362 from nnoeabs.peaks (2.78, 9.19, 121.48 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: * HG3 GLN 111 + H TYR 112 OK 98 100 100 98 3.8-4.9 3.0/7359=74, 3.0/7360=70...(6) HE2 LYS 114 - H TYR 112 poor 12 81 25 61 4.4-9.0 7.0/7371=26, 3609/3.6=20...(8) Violated in 4 structures by 0.02 A. Peak 7365 from nnoeabs.peaks (3.91, 9.19, 121.48 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + H TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7366 from nnoeabs.peaks (3.25, 9.19, 121.48 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.98: * HB2 TYR 112 + H TYR 112 OK 98 100 100 98 2.4-2.7 1.8/7367=71, 4.0=68...(9) Violated in 0 structures by 0.00 A. Peak 7367 from nnoeabs.peaks (3.41, 9.19, 121.48 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.98: * HB3 TYR 112 + H TYR 112 OK 98 100 100 98 2.4-2.7 1.8/7366=73, 4.0=70...(8) Violated in 0 structures by 0.00 A. Peak 7368 from nnoeabs.peaks (6.93, 9.19, 121.48 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + H TYR 112 OK 100 100 100 100 4.2-4.2 4.5=92, 2.7/7366=83...(9) Violated in 0 structures by 0.00 A. Peak 7370 from nnoeabs.peaks (8.87, 9.19, 121.48 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H TYR 112 OK 100 100 100 100 2.5-3.1 7377=100, 7380/7367=42...(11) Violated in 0 structures by 0.00 A. Peak 7371 from nnoeabs.peaks (7.38, 9.19, 121.48 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 114 + H TYR 112 OK 99 100 100 99 3.5-5.1 3.0/7377=90, 3613/3.6=77...(6) Violated in 2 structures by 0.01 A. Peak 7372 from nnoeabs.peaks (8.87, 8.87, 118.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H MET 113 OK 100 100 - 100 Peak 7373 from nnoeabs.peaks (3.61, 8.87, 118.99 ppm; 6.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H MET 113 OK 100 100 100 100 3.4-4.4 10554=90, 7354/7377=87...(11) Violated in 0 structures by 0.00 A. Peak 7374 from nnoeabs.peaks (3.81, 8.87, 118.99 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 110 + H MET 113 OK 100 100 100 100 3.4-4.1 3590=91, 9337/3722=61...(12) HD2 PRO 118 - H MET 113 far 0 90 0 - 6.3-7.6 HA LEU 66 - H MET 113 far 0 97 0 - 8.1-8.9 HA GLN 133 - H MET 113 far 0 83 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 7377 from nnoeabs.peaks (9.19, 8.87, 118.99 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H MET 113 OK 100 100 100 100 2.5-3.1 7370=97, 7367/7380=41...(11) Violated in 0 structures by 0.00 A. Peak 7378 from nnoeabs.peaks (3.91, 8.87, 118.99 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + H MET 113 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7379 from nnoeabs.peaks (3.25, 8.87, 118.99 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + H MET 113 OK 100 100 100 100 3.6-4.1 1.8/7380=79, 4.7=65...(12) Violated in 2 structures by 0.01 A. Peak 7380 from nnoeabs.peaks (3.41, 8.87, 118.99 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.99: * HB3 TYR 112 + H MET 113 OK 99 100 100 99 2.2-2.9 1.8/7379=71, 4.7=58...(11) Violated in 0 structures by 0.00 A. Peak 7381 from nnoeabs.peaks (6.93, 8.87, 118.99 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + H MET 113 OK 100 100 100 100 2.8-3.5 2.7/7380=76, 2.7/7379=73...(9) Violated in 0 structures by 0.00 A. Peak 7383 from nnoeabs.peaks (4.00, 8.87, 118.99 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 113 + H MET 113 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 114 - H MET 113 far 0 100 0 - 5.1-5.5 HB THR 107 - H MET 113 far 0 87 0 - 9.0-9.5 HA LEU 69 - H MET 113 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 7384 from nnoeabs.peaks (2.19, 8.87, 118.99 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + H MET 113 OK 100 100 100 100 2.1-2.7 4.1=60, 1.8/3698=55...(17) HB3 PRO 57 - H MET 113 far 0 97 0 - 8.1-9.6 HB2 MET 46 - H MET 113 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7385 from nnoeabs.peaks (2.27, 8.87, 118.99 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + H MET 113 OK 100 100 100 100 2.3-3.6 1.8/7384=77, 3698=71...(19) HG2 MET 113 + H MET 113 OK 41 83 50 100 2.3-4.6 1.8/3714=61, 3.0/7384=58...(22) HG2 GLU 120 - H MET 113 far 0 63 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 7386 from nnoeabs.peaks (2.25, 8.87, 118.99 ppm; 3.72 A): 2 out of 2 assignments used, quality = 0.93: HB3 MET 113 + H MET 113 OK 83 83 100 100 2.3-3.6 1.8/7384=81, 4.1=75...(18) * HG2 MET 113 + H MET 113 OK 60 100 60 100 2.3-4.6 1.8/3714=65, 3.0/7384=61...(22) Violated in 0 structures by 0.00 A. Peak 7387 from nnoeabs.peaks (2.75, 8.87, 118.99 ppm; 4.25 A increased from 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 113 + H MET 113 OK 100 100 100 100 2.6-4.3 3714=100, 3.0/7384=76...(22) HE2 LYS 114 - H MET 113 far 0 97 0 - 5.3-8.5 HB3 GLU 120 - H MET 113 far 0 76 0 - 8.2-10.1 HB3 TYR 70 - H MET 113 far 0 83 0 - 8.8-9.8 Violated in 3 structures by 0.01 A. Peak 7388 from nnoeabs.peaks (1.99, 8.87, 118.99 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * QE MET 113 + H MET 113 OK 100 100 100 100 3.5-4.0 3722=100, 3724/7384=81...(19) HB2 GLN 111 + H MET 113 OK 35 100 40 88 4.6-5.5 7359/7377=58, ~3613=32...(8) QE MET 59 - H MET 113 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 7389 from nnoeabs.peaks (7.38, 8.87, 118.99 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + H MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7391 from nnoeabs.peaks (7.38, 7.38, 115.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 114 + H LYS 114 OK 100 100 - 100 H ARG 49 + H ARG 49 OK 100 100 - 100 Peak 7392 from nnoeabs.peaks (3.81, 7.38, 115.73 ppm; 4.62 A increased from 3.89 A): 3 out of 6 assignments used, quality = 1.00: * HA THR 110 + H LYS 114 OK 100 100 100 100 3.7-4.7 7374/3.0=72...(13) HA3 GLY 50 + H ARG 49 OK 96 98 100 98 4.7-5.1 2.9/6472=88, 3.6/8208=66...(5) HA GLN 47 + H ARG 49 OK 83 89 100 92 3.7-4.6 3.6/6453=79, 2.9/8199=31...(7) HD2 PRO 118 - H LYS 114 far 0 90 0 - 5.5-6.9 HD2 PRO 118 - H ARG 49 far 0 89 0 - 8.4-9.5 HA LEU 66 - H LYS 114 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 7393 from nnoeabs.peaks (4.64, 7.38, 115.73 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H LYS 114 OK 100 100 100 100 3.3-4.0 3613=100, 3741/7404=54...(16) HG1 THR 110 - H LYS 114 far 0 100 0 - 5.8-7.3 Violated in 2 structures by 0.01 A. Peak 7395 from nnoeabs.peaks (3.91, 7.38, 115.73 ppm; 4.05 A): 2 out of 3 assignments used, quality = 0.98: HA MET 46 + H ARG 49 OK 95 96 100 99 3.0-3.5 10681=52, 11506/6466=48...(14) * HA TYR 112 + H LYS 114 OK 63 100 65 96 3.8-5.4 7415/7412=49...(8) HA MET 46 - H LYS 114 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7396 from nnoeabs.peaks (8.87, 7.38, 115.73 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7397 from nnoeabs.peaks (4.00, 7.38, 115.73 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 114 + H LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 * HA MET 113 + H LYS 114 OK 99 100 100 99 3.4-3.6 3.6=85, 3.0/7398=50...(20) HA LYS 114 - H ARG 49 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7398 from nnoeabs.peaks (2.19, 7.38, 115.73 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + H LYS 114 OK 100 100 100 100 2.0-3.8 7384/3.0=56, 3696=46...(20) HB2 MET 46 - H ARG 49 far 0 100 0 - 4.7-5.9 HB3 PRO 57 - H LYS 114 far 0 97 0 - 7.3-8.9 HB2 MET 46 - H LYS 114 far 0 100 0 - 8.1-9.5 Violated in 2 structures by 0.02 A. Peak 7399 from nnoeabs.peaks (2.27, 7.38, 115.73 ppm; 3.98 A increased from 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + H LYS 114 OK 100 100 100 100 2.0-4.4 1.8/7398=86, 4.7=63...(20) HG2 MET 113 + H LYS 114 OK 37 83 45 100 3.5-5.5 3.0/7398=67, 3.3/3729=42...(22) HG2 GLU 120 - H LYS 114 far 0 63 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 7400 from nnoeabs.peaks (2.25, 7.38, 115.73 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.91: HB3 MET 113 + H LYS 114 OK 83 83 100 100 2.0-4.4 1.8/7398=89, 4.7=69...(20) * HG2 MET 113 + H LYS 114 OK 45 100 45 100 3.5-5.5 3.0/7398=70, 3706/3.0=53...(22) Violated in 0 structures by 0.00 A. Peak 7401 from nnoeabs.peaks (2.75, 7.38, 115.73 ppm; 5.35 A increased from 4.75 A): 3 out of 7 assignments used, quality = 1.00: * HG3 MET 113 + H LYS 114 OK 100 100 100 100 3.0-5.2 3.0/7398=95, 3714/3.0=89...(22) HE2 LYS 114 + H LYS 114 OK 97 97 100 100 3.6-5.8 1.8/3820=94...(20) HB3 MET 46 + H ARG 49 OK 58 62 100 93 4.8-5.9 3.0/10681=76...(7) HB3 MET 46 - H LYS 114 far 0 63 0 - 8.5-9.7 HB3 PHE 43 - H ARG 49 far 0 100 0 - 8.7-9.7 HB3 GLU 120 - H LYS 114 far 0 76 0 - 8.9-11.3 HB3 TYR 70 - H LYS 114 far 0 83 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 7402 from nnoeabs.peaks (1.99, 7.38, 115.73 ppm; 4.73 A increased from 3.98 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 113 + H LYS 114 OK 100 100 100 100 4.0-4.9 3729=93, 3724/7398=89...(17) HB2 GLN 111 + H LYS 114 OK 33 100 35 94 5.1-6.2 2.9/3613=81...(6) HG3 PRO 52 - H ARG 49 far 0 97 0 - 6.8-8.5 QE MET 59 - H LYS 114 far 0 100 0 - 8.3-9.9 HG3 GLU 122 - H ARG 49 far 0 95 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 7403 from nnoeabs.peaks (4.00, 7.38, 115.73 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 114 + H LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 HA MET 113 + H LYS 114 OK 99 100 100 99 3.4-3.6 3.6=85, 3.0/7398=50...(20) HA LYS 114 - H ARG 49 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7404 from nnoeabs.peaks (1.65, 7.38, 115.73 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.99: * HB2 LYS 114 + H LYS 114 OK 99 100 100 99 2.3-2.8 3742=69, 1.8/3754=43...(17) HD2 LYS 48 - H ARG 49 far 5 91 5 - 3.2-6.0 HD3 LYS 48 - H ARG 49 far 0 77 0 - 3.7-5.2 HG13 ILE 136 - H LYS 114 far 0 100 0 - 7.9-9.3 HB2 PRO 57 - H LYS 114 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7405 from nnoeabs.peaks (1.44, 7.38, 115.73 ppm; 3.66 A increased from 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + H LYS 114 OK 100 100 100 100 3.6-3.7 1.8/7404=90, 3754=88...(16) HG2 LYS 48 + H ARG 49 OK 40 97 45 91 2.2-5.5 4.9=41, 1172/6453=41...(9) HB3 LEU 66 - H LYS 114 far 0 96 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 7406 from nnoeabs.peaks (0.45, 7.38, 115.73 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + H LYS 114 OK 100 100 100 100 1.7-3.0 2.9/7404=80, 1.8/3776=75...(22) Violated in 0 structures by 0.00 A. Peak 7407 from nnoeabs.peaks (1.05, 7.38, 115.73 ppm; 3.92 A increased from 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + H LYS 114 OK 100 100 100 100 2.6-3.9 3776=90, 2.9/7404=77...(17) QG2 THR 110 + H LYS 114 OK 62 78 85 94 3.7-4.8 9291/7398=26...(14) HB2 LEU 116 - H LYS 114 far 0 89 0 - 5.5-6.9 QG2 VAL 53 - H LYS 114 far 0 100 0 - 5.9-8.7 QG2 VAL 53 - H ARG 49 far 0 100 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 7409 from nnoeabs.peaks (1.49, 7.38, 115.73 ppm; 5.08 A increased from 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + H LYS 114 OK 100 100 100 100 4.2-5.1 3798=100, 3.6/7404=91...(25) HG3 PRO 57 - H LYS 114 far 0 68 0 - 7.7-9.2 Violated in 1 structures by 0.00 A. Peak 7410 from nnoeabs.peaks (2.76, 7.38, 115.73 ppm; 5.35 A increased from 4.75 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 114 + H LYS 114 OK 100 100 100 100 3.6-5.8 1.8/3820=94...(21) HG3 MET 113 + H LYS 114 OK 97 97 100 100 3.0-5.2 3.0/7398=95, 3714/3.0=85...(22) HG3 GLN 111 - H LYS 114 far 0 81 0 - 6.1-7.5 HB3 PHE 43 - H ARG 49 far 0 94 0 - 8.7-9.7 HB3 TYR 119 - H LYS 114 far 0 76 0 - 8.9-10.0 HB3 TYR 119 - H ARG 49 far 0 75 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 7412 from nnoeabs.peaks (8.12, 7.38, 115.73 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.99: * H TYR 115 + H LYS 114 OK 99 100 100 99 2.1-3.0 7418=94, 7420/7404=43...(10) Violated in 0 structures by 0.00 A. Peak 7413 from nnoeabs.peaks (8.12, 8.12, 110.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + H TYR 115 OK 100 100 - 100 Peak 7414 from nnoeabs.peaks (4.64, 8.12, 110.38 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H TYR 115 OK 100 100 100 100 3.9-4.4 3613/7412=81...(8) HG1 THR 110 - H TYR 115 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 7415 from nnoeabs.peaks (3.91, 8.12, 110.38 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.98: * HA TYR 112 + H TYR 115 OK 98 100 100 98 3.3-4.0 10245/7433=72, 3661=60...(11) HA MET 46 - H TYR 115 far 0 97 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 7417 from nnoeabs.peaks (4.00, 8.12, 110.38 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 114 + H TYR 115 OK 100 100 100 100 3.3-3.6 3.6=100 * HA MET 113 + H TYR 115 OK 93 100 100 93 3.6-4.8 3.6/7412=75, 4.9/7415=40...(5) Violated in 0 structures by 0.00 A. Peak 7418 from nnoeabs.peaks (7.38, 8.12, 110.38 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + H TYR 115 OK 100 100 100 100 2.1-3.0 7412=100, 7404/7420=44...(11) Violated in 0 structures by 0.00 A. Peak 7419 from nnoeabs.peaks (4.00, 8.12, 110.38 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 114 + H TYR 115 OK 100 100 100 100 3.3-3.6 3.6=100 HA MET 113 + H TYR 115 OK 93 100 100 93 3.6-4.8 3.6/7412=75, 4.9/7415=40...(5) Violated in 0 structures by 0.00 A. Peak 7420 from nnoeabs.peaks (1.65, 8.12, 110.38 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 114 + H TYR 115 OK 100 100 100 100 2.4-3.5 3752=78, 1.8/3764=66...(14) HB2 PRO 57 - H TYR 115 far 0 100 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 7421 from nnoeabs.peaks (1.44, 8.12, 110.38 ppm; 4.06 A increased from 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + H TYR 115 OK 100 100 100 100 3.3-4.4 3764=100, 1.8/7420=87...(12) HB3 LEU 66 - H TYR 115 far 0 96 0 - 6.7-7.3 Violated in 2 structures by 0.02 A. Peak 7422 from nnoeabs.peaks (0.45, 8.12, 110.38 ppm; 4.78 A increased from 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + H TYR 115 OK 100 100 100 100 3.8-4.7 2.9/7420=87, 2.9/3764=83...(11) Violated in 0 structures by 0.00 A. Peak 7423 from nnoeabs.peaks (1.05, 8.12, 110.38 ppm; 5.25 A increased from 4.20 A): 4 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + H TYR 115 OK 100 100 100 100 4.5-5.3 10266=100, 2.9/7420=94...(11) QG2 VAL 53 + H TYR 115 OK 95 100 95 100 4.3-6.6 8236/7431=89...(10) HB2 LEU 116 + H TYR 115 OK 86 89 100 97 4.7-5.2 3.9/7433=87...(8) QG2 THR 110 + H TYR 115 OK 35 78 50 88 5.6-6.6 9289/4.6=39, 10241=34...(8) QD2 LEU 26 - H TYR 115 far 0 78 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 7428 from nnoeabs.peaks (4.51, 8.12, 110.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + H TYR 115 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7429 from nnoeabs.peaks (2.95, 8.12, 110.38 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + H TYR 115 OK 100 100 100 100 2.7-3.8 4.0=90, 1.8/7430=83...(13) Violated in 0 structures by 0.00 A. Peak 7430 from nnoeabs.peaks (2.69, 8.12, 110.38 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + H TYR 115 OK 100 100 100 100 2.5-3.7 4.0=68, 2.5/7431=65...(16) HB3 MET 46 - H TYR 115 far 0 57 0 - 6.5-7.4 Violated in 1 structures by 0.01 A. Peak 7431 from nnoeabs.peaks (7.31, 8.12, 110.38 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + H TYR 115 OK 100 100 100 100 1.8-2.8 2.5/7430=55, 2.5/7429=48...(20) Violated in 0 structures by 0.00 A. Peak 7432 from nnoeabs.peaks (7.16, 8.12, 110.38 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 115 + H TYR 115 OK 100 100 100 100 4.0-4.7 2.2/7431=95...(20) QD TYR 117 - H TYR 115 far 0 92 0 - 5.7-6.4 Violated in 1 structures by 0.00 A. Peak 7433 from nnoeabs.peaks (8.38, 8.12, 110.38 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 116 + H TYR 115 OK 98 100 100 98 1.9-2.6 7435=83, 4.7/7430=25...(15) H TYR 117 - H TYR 115 far 4 81 5 - 3.0-5.4 Violated in 0 structures by 0.00 A. Peak 7434 from nnoeabs.peaks (8.38, 8.38, 115.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + H LEU 116 OK 100 100 - 100 H SER 103 + H SER 103 OK 38 38 - 100 Peak 7435 from nnoeabs.peaks (8.12, 8.38, 115.59 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 115 + H LEU 116 OK 100 100 100 100 1.9-2.6 7433=100, 7430/4.7=29...(15) H THR 107 - H SER 103 far 0 24 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 7436 from nnoeabs.peaks (4.51, 8.38, 115.59 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + H LEU 116 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7437 from nnoeabs.peaks (2.95, 8.38, 115.59 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 115 + H LEU 116 OK 100 100 100 100 2.1-3.9 4.7=100 HB2 PHE 106 - H SER 103 far 8 52 15 - 5.1-6.4 HE2 LYS 61 - H SER 103 far 0 42 0 - 8.6-15.2 HE3 LYS 61 - H SER 103 far 0 42 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 7438 from nnoeabs.peaks (2.69, 8.38, 115.59 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + H LEU 116 OK 100 100 100 100 2.0-3.5 4.7=100 HB3 MET 46 - H LEU 116 far 0 57 0 - 6.3-7.3 HB3 CYS 121 - H LEU 116 far 0 85 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 7439 from nnoeabs.peaks (7.31, 8.38, 115.59 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + H LEU 116 OK 100 100 100 100 3.4-4.0 4.8=100 QE PHE 106 - H SER 103 far 0 32 0 - 6.8-8.9 H PHE 67 - H LEU 116 far 0 92 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7441 from nnoeabs.peaks (4.73, 8.38, 115.59 ppm; 5.91 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + H LEU 116 OK 100 100 100 100 2.9-2.9 2.9=100 HA TYR 117 + H LEU 116 OK 81 83 100 98 4.3-5.4 3.0/9380=40...(14) HA THR 51 - H LEU 116 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7442 from nnoeabs.peaks (1.04, 8.38, 115.59 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + H LEU 116 OK 100 100 100 100 2.6-3.0 3.9=100 QD2 LEU 116 + H LEU 116 OK 59 60 100 98 2.6-3.5 2.1/7444=74, 5.0=53...(15) QD2 LEU 69 - H LEU 116 poor 17 63 40 66 4.5-5.6 8478/10294=20...(12) QG2 VAL 53 - H LEU 116 far 0 87 0 - 5.0-6.6 HG3 LYS 114 - H LEU 116 far 0 89 0 - 6.8-7.7 QG2 THR 110 - H LEU 116 far 0 100 0 - 7.0-8.2 QG2 THR 110 - H SER 103 far 0 51 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 7443 from nnoeabs.peaks (0.68, 8.38, 115.59 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + H LEU 116 OK 100 100 100 100 3.6-3.9 3.9=97, 3.0/7444=58...(7) QD2 LEU 66 + H LEU 116 OK 50 97 55 93 4.1-5.9 2.1/10294=44...(12) QD2 LEU 39 - H LEU 116 far 0 97 0 - 6.6-7.9 QD1 ILE 83 - H LEU 116 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 7444 from nnoeabs.peaks (1.40, 8.38, 115.59 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.98: * HG LEU 116 + H LEU 116 OK 98 100 100 98 1.9-2.7 4.9=51, 3.0/7443=39...(15) HB2 LEU 69 - H LEU 116 far 0 85 0 - 6.2-7.6 HD2 LYS 114 - H LEU 116 far 0 100 0 - 7.1-8.9 HG2 ARG 49 - H LEU 116 far 0 90 0 - 8.5-10.5 HB3 LEU 39 - H LEU 116 far 0 68 0 - 9.6-12.5 HB2 ARG 109 - H LEU 116 far 0 78 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 7445 from nnoeabs.peaks (0.99, 8.38, 115.59 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 116 + H LEU 116 OK 100 100 100 100 3.4-4.1 2.1/7444=72, 4.6=65...(16) QD2 LEU 116 + H LEU 116 OK 84 85 100 99 2.6-3.5 2.1/7444=72, 5.0=50...(16) QD2 LEU 69 - H LEU 116 poor 16 83 25 78 4.5-5.6 8478/10294=29...(12) QD1 LEU 29 - H LEU 116 far 0 63 0 - 8.4-10.2 HB2 LEU 39 - H LEU 116 far 0 98 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 7446 from nnoeabs.peaks (1.01, 8.38, 115.59 ppm; 4.07 A): 4 out of 7 assignments used, quality = 1.00: * QD2 LEU 116 + H LEU 116 OK 100 100 100 100 2.6-3.5 2.1/7444=75, 5.0=54...(17) QD1 LEU 116 + H LEU 116 OK 85 85 100 100 3.4-4.1 2.1/7444=75, 4.6=71...(16) HB2 LEU 116 + H LEU 116 OK 60 60 100 100 2.6-3.0 3.9=100 QD2 LEU 69 + H LEU 116 OK 43 100 50 86 4.5-5.6 8478/10294=42...(13) QG2 THR 110 - H LEU 116 far 0 73 0 - 7.0-8.2 HB2 LEU 39 - H LEU 116 far 0 63 0 - 9.5-11.6 QG2 THR 110 - H SER 103 far 0 32 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 7448 from nnoeabs.peaks (8.40, 8.40, 120.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 117 + H TYR 117 OK 100 100 - 100 Peak 7450 from nnoeabs.peaks (4.73, 8.40, 120.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + H TYR 117 OK 100 100 100 100 2.2-3.5 3.6=100 HA TYR 117 + H TYR 117 OK 83 83 100 100 2.6-2.9 2.9=100 HA THR 51 - H TYR 117 far 0 99 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 7451 from nnoeabs.peaks (1.04, 8.40, 120.32 ppm; 5.15 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 116 + H TYR 117 OK 100 100 100 100 2.9-4.4 4.5=100 QD2 LEU 116 + H TYR 117 OK 58 60 100 97 4.0-4.4 2.1/7453=43, 2.1/3893=41...(17) QG2 VAL 53 - H TYR 117 far 0 87 0 - 6.0-7.6 QD2 LEU 69 - H TYR 117 far 0 63 0 - 6.3-7.8 HG3 LYS 114 - H TYR 117 far 0 89 0 - 6.8-8.9 QG2 THR 110 - H TYR 117 far 0 100 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 7452 from nnoeabs.peaks (0.68, 8.40, 120.32 ppm; 4.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + H TYR 117 OK 100 100 100 100 4.0-4.5 4.5=100 QD2 LEU 66 - H TYR 117 far 0 97 0 - 6.6-8.4 QD1 ILE 83 - H TYR 117 far 0 100 0 - 7.5-9.3 QD2 LEU 39 - H TYR 117 far 0 97 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 7453 from nnoeabs.peaks (1.40, 8.40, 120.32 ppm; 6.80 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 116 + H TYR 117 OK 100 100 100 100 3.9-5.4 7444/4.5=94, 2.1/3901=57...(12) HG2 ARG 49 - H TYR 117 poor 18 90 20 - 6.8-8.7 HD2 LYS 114 - H TYR 117 far 0 100 0 - 7.5-10.5 HB2 LEU 69 - H TYR 117 far 0 85 0 - 8.5-9.7 HG LEU 132 - H TYR 117 far 0 71 0 - 9.0-10.8 HB2 ARG 109 - H TYR 117 far 0 78 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 7454 from nnoeabs.peaks (0.99, 8.40, 120.32 ppm; 5.05 A): 2 out of 3 assignments used, quality = 0.98: * QD1 LEU 116 + H TYR 117 OK 88 100 90 98 4.6-5.7 2.1/3901=49, 3893=48...(11) QD2 LEU 116 + H TYR 117 OK 84 85 100 99 4.0-4.4 3901=44, 2.1/7453=41...(16) QD2 LEU 69 - H TYR 117 far 0 83 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.01, 8.40, 120.32 ppm; 5.28 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 116 + H TYR 117 OK 100 100 100 100 4.0-4.4 3901=57, 9377/9386=54...(17) QD1 LEU 116 + H TYR 117 OK 83 85 100 98 4.6-5.7 2.1/3901=51, 2.1/7453=46...(12) HB2 LEU 116 + H TYR 117 OK 60 60 100 100 2.9-4.4 4.5=100 QD2 LEU 69 - H TYR 117 far 0 100 0 - 6.3-7.8 QG2 THR 110 - H TYR 117 far 0 73 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (4.75, 8.40, 120.32 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 117 + H TYR 117 OK 100 100 100 100 2.6-2.9 2.9=100 HA LEU 116 + H TYR 117 OK 83 83 100 100 2.2-3.5 3.6=100 HA THR 51 - H TYR 117 far 0 68 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 7457 from nnoeabs.peaks (3.45, 8.40, 120.32 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 117 + H TYR 117 OK 100 100 100 100 2.5-2.9 3.9=100 HA LEU 42 - H TYR 117 far 0 100 0 - 7.7-9.5 HB3 PHE 45 - H TYR 117 far 0 96 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 7458 from nnoeabs.peaks (3.22, 8.40, 120.32 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 117 + H TYR 117 OK 100 100 100 100 2.4-3.5 3.9=100 HG3 MET 46 - H TYR 117 far 0 100 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 7459 from nnoeabs.peaks (7.14, 8.40, 120.32 ppm; 4.40 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.98: * QD TYR 117 + H TYR 117 OK 98 100 100 98 4.1-4.4 4.5=94, 8716/10300=36...(6) QE PHE 45 - H TYR 117 poor 14 85 40 41 4.3-6.6 10722/2.9=25...(3) QE TYR 115 - H TYR 117 far 0 87 0 - 7.3-8.6 Violated in 1 structures by 0.00 A. Peak 7461 from nnoeabs.peaks (7.86, 7.86, 121.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TYR 119 + H TYR 119 OK 100 100 - 100 H TRP 17 + H TRP 17 OK 28 28 - 100 Peak 7462 from nnoeabs.peaks (4.28, 7.86, 121.00 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 118 + H TYR 119 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 18 - H TRP 17 poor 10 34 90 33 4.4-5.5 ~10857=33 HA ARG 49 - H TYR 119 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7463 from nnoeabs.peaks (1.92, 7.86, 121.00 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 118 + H TYR 119 OK 100 100 100 100 2.9-4.1 4.3=100 HB3 GLU 122 + H TYR 119 OK 82 83 100 99 4.3-5.0 ~3988=48, ~4064=45...(15) HG2 PRO 12 - H TRP 17 far 0 35 0 - 7.1-10.9 HB2 LYS 24 - H TRP 17 far 0 24 0 - 7.2-15.8 HG3 PRO 12 - H TRP 17 far 0 36 0 - 7.9-11.6 HB2 GLN 62 - H TRP 17 far 0 35 0 - 7.9-13.1 HB3 LEU 69 - H TYR 119 far 0 90 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 7464 from nnoeabs.peaks (2.42, 7.86, 121.00 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 118 + H TYR 119 OK 100 100 100 100 3.1-4.2 4.3=100 QE MET 46 - H TYR 119 far 0 100 0 - 5.2-6.4 HG2 MET 46 - H TYR 119 far 0 57 0 - 7.9-8.8 HG3 GLN 25 - H TRP 17 far 0 28 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 7465 from nnoeabs.peaks (2.09, 7.86, 121.00 ppm; 4.89 A): 1 out of 8 assignments used, quality = 0.99: * HG2 PRO 118 + H TYR 119 OK 99 100 100 99 1.9-3.9 1.8/7466=81, 2.3/7467=75...(10) HG2 GLU 122 - H TYR 119 far 15 98 15 - 5.1-7.3 HD2 ARG 49 - H TYR 119 far 5 90 5 - 5.2-7.7 HB3 GLN 25 - H TRP 17 far 0 34 0 - 7.5-12.5 HB3 GLN 62 - H TRP 17 far 0 27 0 - 7.6-12.8 HB3 LYS 61 - H TRP 17 far 0 31 0 - 9.2-13.2 HB2 PRO 129 - H TYR 119 far 0 97 0 - 9.6-11.3 HB VAL 53 - H TYR 119 far 0 97 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 7466 from nnoeabs.peaks (2.14, 7.86, 121.00 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + H TYR 119 OK 100 100 100 100 2.2-3.9 1.8/7465=78, 2.3/7467=73...(10) HB VAL 73 - H TYR 119 far 0 87 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7467 from nnoeabs.peaks (3.83, 7.86, 121.00 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: * HD2 PRO 118 + H TYR 119 OK 99 100 100 99 2.6-2.7 2.3/7466=74, 2.3/7465=73...(9) Violated in 0 structures by 0.00 A. Peak 7468 from nnoeabs.peaks (4.06, 7.86, 121.00 ppm; 5.24 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + H TYR 119 OK 100 100 100 100 3.8-3.9 1.8/7467=89, 2.3/7466=83...(7) HA GLN 25 - H TRP 17 far 0 23 0 - 7.3-14.5 HA LYS 24 - H TRP 17 far 0 35 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 7469 from nnoeabs.peaks (3.08, 7.86, 121.00 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + H TYR 119 OK 100 100 100 100 2.7-2.8 2.8=100 HD3 ARG 49 - H TYR 119 far 0 100 0 - 5.2-6.4 HB3 HIS 10 - H TRP 17 far 0 27 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 7470 from nnoeabs.peaks (2.90, 7.86, 121.00 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.98: * HB2 TYR 119 + H TYR 119 OK 98 100 100 98 3.1-3.3 3.9=80, 1.8/7471=74...(7) HB2 CYS 121 - H TYR 119 far 0 60 0 - 5.2-6.5 Violated in 0 structures by 0.00 A. Peak 7471 from nnoeabs.peaks (2.78, 7.86, 121.00 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.98: * HB3 TYR 119 + H TYR 119 OK 98 100 100 98 2.1-2.1 3.9=78, 1.8/7470=72...(7) HB3 ASP 41 - H TYR 119 far 0 89 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 7472 from nnoeabs.peaks (6.31, 7.86, 121.00 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + H TYR 119 OK 100 100 100 100 3.3-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 7474 from nnoeabs.peaks (9.05, 7.86, 121.00 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.95: * H GLU 120 + H TYR 119 OK 95 100 100 95 2.5-2.9 7477=73, 4.4/7471=38...(9) Violated in 0 structures by 0.00 A. Peak 7476 from nnoeabs.peaks (9.05, 9.05, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + H GLU 120 OK 100 100 - 100 Peak 7477 from nnoeabs.peaks (7.86, 9.05, 120.42 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + H GLU 120 OK 100 100 100 100 2.5-2.9 7474=100, 7471/4.4=48...(9) Violated in 0 structures by 0.00 A. Peak 7478 from nnoeabs.peaks (3.08, 9.05, 120.42 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + H GLU 120 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 ARG 49 - H GLU 120 far 0 100 0 - 8.0-8.9 HA2 GLY 78 - H GLU 120 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 7479 from nnoeabs.peaks (2.90, 9.05, 120.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + H GLU 120 OK 100 100 100 100 2.3-3.1 4.4=100 HB2 CYS 121 - H GLU 120 poor 15 60 40 63 4.7-5.3 4.1/7493=58, ~4007=7, 4050/3.6=5 Violated in 0 structures by 0.00 A. Peak 7480 from nnoeabs.peaks (2.78, 9.05, 120.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 119 + H GLU 120 OK 100 100 100 100 3.1-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 7481 from nnoeabs.peaks (6.31, 9.05, 120.42 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + H GLU 120 OK 100 100 100 100 4.3-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 7483 from nnoeabs.peaks (4.16, 9.05, 120.42 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 120 + H GLU 120 OK 100 100 100 100 2.8-2.8 2.9=100 HA CYS 121 - H GLU 120 far 0 76 0 - 5.2-5.6 HA3 GLY 125 - H GLU 120 far 0 98 0 - 6.8-9.7 HG1 THR 74 - H GLU 120 far 0 99 0 - 8.7-9.3 HA LEU 126 - H GLU 120 far 0 93 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 7484 from nnoeabs.peaks (2.61, 9.05, 120.42 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + H GLU 120 OK 100 100 100 100 2.1-3.5 3.6=100 HB3 PRO 129 - H GLU 120 far 0 87 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 7485 from nnoeabs.peaks (2.72, 9.05, 120.42 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 120 + H GLU 120 OK 100 100 100 100 2.2-3.2 3.6=100 HB3 CYS 121 - H GLU 120 far 0 90 0 - 5.0-6.5 HB3 TYR 70 - H GLU 120 far 0 100 0 - 5.8-7.7 HG3 MET 113 - H GLU 120 far 0 76 0 - 7.4-10.8 HB3 MET 46 - H GLU 120 far 0 100 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 7486 from nnoeabs.peaks (2.30, 9.05, 120.42 ppm; 6.78 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 120 + H GLU 120 OK 100 100 100 100 3.0-4.6 4.9=100 HG3 GLU 120 + H GLU 120 OK 90 90 100 100 4.0-4.6 4.9=100 HB3 MET 113 - H GLU 120 far 0 63 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 7487 from nnoeabs.peaks (2.32, 9.05, 120.42 ppm; 6.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + H GLU 120 OK 100 100 100 100 4.0-4.6 4.9=100 HG2 GLU 120 + H GLU 120 OK 90 90 100 100 3.0-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 7488 from nnoeabs.peaks (8.54, 9.05, 120.42 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H GLU 120 OK 100 100 100 100 2.5-3.2 4.0=100 H MET 46 - H GLU 120 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 7490 from nnoeabs.peaks (8.54, 8.54, 116.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H CYS 121 + H CYS 121 OK 100 100 - 100 H LYS 85 + H LYS 85 OK 28 28 - 100 Peak 7492 from nnoeabs.peaks (3.08, 8.54, 116.13 ppm; 5.99 A): 3 out of 7 assignments used, quality = 1.00: * HA TYR 119 + H CYS 121 OK 100 100 100 100 4.2-5.3 3.6/7493=93, 7505/3.1=93...(5) HE2 LYS 86 + H LYS 85 OK 26 28 100 93 4.3-5.2 6.3/8867=44, 7.1/6969=44...(9) HE3 LYS 86 + H LYS 85 OK 24 27 100 89 4.8-6.4 6.3/8867=44, 7.1/6969=44...(8) HA2 GLY 78 - H CYS 121 far 0 100 0 - 7.2-8.2 HB3 TRP 88 - H LYS 85 far 0 30 0 - 7.9-9.4 HD3 ARG 49 - H CYS 121 far 0 100 0 - 8.7-10.3 HA2 GLY 78 - H LYS 85 far 0 37 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 7493 from nnoeabs.peaks (9.05, 8.54, 116.13 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 120 + H CYS 121 OK 99 100 100 99 2.5-3.2 4.0=91, 3.6/7495=51...(11) Violated in 0 structures by 0.00 A. Peak 7494 from nnoeabs.peaks (4.16, 8.54, 116.13 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 120 + H CYS 121 OK 100 100 100 100 3.5-3.6 3.6=100 HA CYS 121 + H CYS 121 OK 76 76 100 100 2.7-2.9 2.9=100 HA3 GLY 125 - H CYS 121 far 10 98 10 - 4.3-7.5 HA TRP 88 - H LYS 85 far 0 35 0 - 7.6-8.2 HA LEU 126 - H CYS 121 far 0 93 0 - 7.8-8.5 HA LYS 76 - H LYS 85 far 0 33 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 7495 from nnoeabs.peaks (2.61, 8.54, 116.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: * HB2 GLU 120 + H CYS 121 OK 97 100 100 97 2.8-3.9 4.6=63, 3.6/7493=51...(17) HB3 PRO 129 - H CYS 121 far 0 87 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 7496 from nnoeabs.peaks (2.72, 8.54, 116.13 ppm; 3.89 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 120 + H CYS 121 OK 99 100 100 99 1.9-4.0 1.8/7495=74, 4.6=61...(18) HB3 CYS 121 + H CYS 121 OK 90 90 100 99 2.4-3.6 4.1=87, 1.8/7500=80...(9) HB2 ASN 84 + H LYS 85 OK 33 34 100 98 2.4-3.7 6930/3.1=64, 4.7=58...(13) HG3 MET 113 - H CYS 121 far 0 76 0 - 7.6-11.4 HB3 TYR 70 - H CYS 121 far 0 100 0 - 8.2-10.3 HB3 MET 46 - H CYS 121 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 7497 from nnoeabs.peaks (2.30, 8.54, 116.13 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLU 120 + H CYS 121 OK 100 100 100 100 1.9-5.2 3.0/7495=100...(17) HG3 GLU 120 + H CYS 121 OK 90 90 100 100 2.6-4.2 3.0/7495=100...(14) HG3 GLU 81 + H LYS 85 OK 32 32 100 100 4.6-5.0 8789/8907=73...(11) HB3 MET 113 - H CYS 121 far 0 63 0 - 8.8-10.6 HG2 GLU 131 - H LYS 85 far 0 21 0 - 9.2-12.3 HG2 GLU 131 - H CYS 121 far 0 71 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 7498 from nnoeabs.peaks (2.32, 8.54, 116.13 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + H CYS 121 OK 100 100 100 100 2.6-4.2 3.0/7495=100...(14) HG2 GLU 120 + H CYS 121 OK 90 90 100 100 1.9-5.2 3.0/7495=100...(17) Violated in 0 structures by 0.00 A. Peak 7499 from nnoeabs.peaks (4.19, 8.54, 116.13 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HA CYS 121 + H CYS 121 OK 100 100 100 100 2.7-2.9 2.9=100 HA GLU 120 + H CYS 121 OK 76 76 100 100 3.5-3.6 3.6=100 HA TRP 88 - H LYS 85 far 0 29 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 7500 from nnoeabs.peaks (2.87, 8.54, 116.13 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.96: * HB2 CYS 121 + H CYS 121 OK 96 100 100 96 2.2-2.7 4.1=74, 7510/3.1=49...(7) HB2 TYR 119 - H CYS 121 far 0 63 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 7501 from nnoeabs.peaks (2.71, 8.54, 116.13 ppm; 3.89 A): 3 out of 5 assignments used, quality = 1.00: * HB3 CYS 121 + H CYS 121 OK 100 100 100 100 2.4-3.6 4.1=87, 1.8/7500=80...(8) HB3 GLU 120 + H CYS 121 OK 89 90 100 99 1.9-4.0 1.8/7495=74, 4.6=61...(18) HB2 ASN 84 + H LYS 85 OK 35 36 100 97 2.4-3.7 6930/3.1=67, 4.7=58...(13) HB3 TYR 70 - H CYS 121 far 0 85 0 - 8.2-10.3 HB3 MET 46 - H CYS 121 far 0 97 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 7502 from nnoeabs.peaks (7.64, 8.54, 116.13 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 122 + H CYS 121 OK 100 100 100 100 2.3-2.8 3.1=100 H VAL 82 - H LYS 85 far 0 36 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 7503 from nnoeabs.peaks (8.46, 8.54, 116.13 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + H CYS 121 OK 100 100 100 100 4.4-5.3 7521=100, 4.7/9447=45...(6) H VAL 80 - H CYS 121 far 0 65 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 7504 from nnoeabs.peaks (7.64, 7.64, 119.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + H GLU 122 OK 100 100 - 100 Peak 7505 from nnoeabs.peaks (3.08, 7.64, 119.50 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + H GLU 122 OK 100 100 100 100 3.3-3.7 3987=92, 3988/7513=59...(10) HD3 ARG 49 - H GLU 122 far 0 100 0 - 7.8-9.1 HA2 GLY 78 - H GLU 122 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 7507 from nnoeabs.peaks (4.16, 7.64, 119.50 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.99: * HA GLU 120 + H GLU 122 OK 97 100 100 97 3.8-4.3 4.9/7505=46, ~7493=37...(12) HA CYS 121 + H GLU 122 OK 76 76 100 100 3.4-3.5 3.6=100 HA3 GLY 125 - H GLU 122 far 15 98 15 - 4.9-7.4 HA LEU 126 - H GLU 122 far 0 93 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 7508 from nnoeabs.peaks (8.54, 7.64, 119.50 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H GLU 122 OK 100 100 100 100 2.3-2.8 3.1=100 H MET 46 - H GLU 122 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 7509 from nnoeabs.peaks (4.19, 7.64, 119.50 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: * HA CYS 121 + H GLU 122 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 120 + H GLU 122 OK 73 76 100 97 3.8-4.3 9488/10336=48...(12) Violated in 0 structures by 0.00 A. Peak 7510 from nnoeabs.peaks (2.87, 7.64, 119.50 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.98: * HB2 CYS 121 + H GLU 122 OK 98 100 100 98 2.9-4.0 4051=76, 1.8/4056=65...(9) HB2 TYR 119 - H GLU 122 far 0 63 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 7511 from nnoeabs.peaks (2.71, 7.64, 119.50 ppm; 4.30 A increased from 4.04 A): 2 out of 4 assignments used, quality = 1.00: * HB3 CYS 121 + H GLU 122 OK 100 100 100 100 3.0-4.1 4056=94, 1.8/7510=84...(7) HB3 GLU 120 + H GLU 122 OK 71 90 90 87 4.3-5.7 ~7495=43, 3.0/7507=32...(9) HB3 MET 46 - H GLU 122 far 0 97 0 - 9.1-11.0 HB3 TYR 70 - H GLU 122 far 0 85 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 7512 from nnoeabs.peaks (4.00, 7.64, 119.50 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 122 + H GLU 122 OK 100 100 100 100 2.9-2.9 3.0=100 HA LYS 123 - H GLU 122 far 0 83 0 - 5.1-5.4 HA MET 113 - H GLU 122 far 0 100 0 - 9.1-10.5 HB3 SER 127 - H GLU 122 far 0 97 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 7513 from nnoeabs.peaks (1.51, 7.64, 119.50 ppm; 3.46 A increased from 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + H GLU 122 OK 100 100 100 100 2.7-3.6 4065=100, 1.8/7514=76...(23) HB2 LYS 123 - H GLU 122 far 0 99 0 - 4.7-5.6 Violated in 3 structures by 0.01 A. Peak 7514 from nnoeabs.peaks (1.94, 7.64, 119.50 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + H GLU 122 OK 100 100 100 100 2.1-2.6 4073=85, 1.8/7513=66...(23) HB2 PRO 118 - H GLU 122 far 0 83 0 - 4.9-6.2 Violated in 0 structures by 0.00 A. Peak 7515 from nnoeabs.peaks (2.08, 7.64, 119.50 ppm; 4.60 A increased from 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + H GLU 122 OK 100 100 100 100 4.0-4.7 4080=93, 3.0/7514=86...(20) HG2 PRO 118 - H GLU 122 far 0 98 0 - 6.0-7.5 HD2 ARG 49 - H GLU 122 far 0 99 0 - 7.8-9.9 HB2 PRO 129 - H GLU 122 far 0 100 0 - 8.8-10.9 Violated in 1 structures by 0.01 A. Peak 7516 from nnoeabs.peaks (2.00, 7.64, 119.50 ppm; 4.34 A increased from 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + H GLU 122 OK 100 100 100 100 2.9-4.5 3.0/7514=80, 4087=78...(19) Violated in 2 structures by 0.01 A. Peak 7517 from nnoeabs.peaks (8.46, 7.64, 119.50 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + H GLU 122 OK 100 100 100 100 2.5-3.0 3.1=100 H VAL 80 - H GLU 122 far 0 65 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 7518 from nnoeabs.peaks (8.46, 8.46, 114.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + H LYS 123 OK 100 100 - 100 Peak 7519 from nnoeabs.peaks (3.08, 8.46, 114.87 ppm; 6.31 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + H LYS 123 OK 100 100 100 100 2.6-4.1 7505/3.1=97...(12) HD3 ARG 49 - H LYS 123 far 0 100 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 7520 from nnoeabs.peaks (4.16, 8.46, 114.87 ppm; 6.73 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 120 + H LYS 123 OK 100 100 100 100 3.4-4.5 4105/3.9=90, 3.6/7503=87...(8) HA CYS 121 + H LYS 123 OK 76 76 100 100 5.0-5.5 2.9/7521=93, ~7510=75...(6) HA3 GLY 125 - H LYS 123 lone 2 98 100 2 6.0-7.2 HA LEU 126 - H LYS 123 far 0 93 0 - 9.4-9.8 HA PHE 38 - H LYS 123 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7521 from nnoeabs.peaks (8.54, 8.46, 114.87 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H LYS 123 OK 100 100 100 100 4.4-5.3 7503=100, 9447/4.7=45...(6) H MET 46 - H LYS 123 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 7522 from nnoeabs.peaks (4.19, 8.46, 114.87 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA CYS 121 + H LYS 123 OK 100 100 100 100 5.0-5.5 2.9/7521=94, ~7510=76...(6) HA GLU 120 + H LYS 123 OK 76 76 100 100 3.4-4.5 9488/7540=100...(8) HA PHE 38 - H LYS 123 far 0 89 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (7.64, 8.46, 114.87 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + H LYS 123 OK 100 100 100 100 2.5-3.0 3.1=100 Violated in 0 structures by 0.00 A. Peak 7524 from nnoeabs.peaks (4.00, 8.46, 114.87 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 122 + H LYS 123 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 123 + H LYS 123 OK 83 83 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7525 from nnoeabs.peaks (1.51, 8.46, 114.87 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + H LYS 123 OK 100 100 100 100 2.0-3.5 4071=80, 1.8/4079=65...(19) HB2 LYS 123 + H LYS 123 OK 99 99 100 100 2.7-3.0 3.9=89, 3.0/7533=58...(12) Violated in 0 structures by 0.00 A. Peak 7526 from nnoeabs.peaks (1.94, 8.46, 114.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + H LYS 123 OK 100 100 100 100 2.0-2.9 4079=100, 1.8/4071=78...(23) HB2 PRO 118 - H LYS 123 far 0 83 0 - 5.9-8.4 Violated in 0 structures by 0.00 A. Peak 7527 from nnoeabs.peaks (2.08, 8.46, 114.87 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 122 + H LYS 123 OK 100 100 100 100 4.3-4.9 4086=83, 3.0/4071=79...(23) HG2 PRO 118 - H LYS 123 far 0 98 0 - 6.7-9.3 HD2 ARG 49 - H LYS 123 far 0 99 0 - 9.0-10.8 Violated in 1 structures by 0.00 A. Peak 7528 from nnoeabs.peaks (2.00, 8.46, 114.87 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + H LYS 123 OK 100 100 100 100 3.3-4.9 1.8/7527=83, 3.0/4071=81...(24) Violated in 0 structures by 0.00 A. Peak 7529 from nnoeabs.peaks (4.02, 8.46, 114.87 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + H LYS 123 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 122 + H LYS 123 OK 83 83 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7530 from nnoeabs.peaks (1.51, 8.46, 114.87 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + H LYS 123 OK 100 100 100 100 2.7-3.0 3.9=88, 3.0/7533=58...(12) HB2 GLU 122 + H LYS 123 OK 99 99 100 100 2.0-3.5 4071=78, 1.8/4079=64...(19) Violated in 0 structures by 0.00 A. Peak 7531 from nnoeabs.peaks (1.45, 8.46, 114.87 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + H LYS 123 OK 100 100 100 100 3.6-3.6 3.9=100 HG LEU 126 - H LYS 123 far 0 96 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 7532 from nnoeabs.peaks (0.34, 8.46, 114.87 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + H LYS 123 OK 100 100 100 100 3.4-3.6 4129=100, 1.8/7533=86...(24) Violated in 0 structures by 0.00 A. Peak 7533 from nnoeabs.peaks (0.39, 8.46, 114.87 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + H LYS 123 OK 100 100 100 100 1.8-2.0 1.8/4129=65, 4140=58...(24) Violated in 0 structures by 0.00 A. Peak 7534 from nnoeabs.peaks (1.12, 8.46, 114.87 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + H LYS 123 OK 100 100 100 100 2.7-4.0 4151=100, 4152/2.9=94...(25) Violated in 0 structures by 0.00 A. Peak 7535 from nnoeabs.peaks (1.22, 8.46, 114.87 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + H LYS 123 OK 100 100 100 100 2.7-4.4 1.8/4151=84, 4163/2.9=81...(23) Violated in 0 structures by 0.00 A. Peak 7537 from nnoeabs.peaks (2.64, 8.46, 114.87 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + H LYS 123 OK 100 100 100 100 2.4-3.4 10334=100, 1.8/10333=89...(22) Violated in 0 structures by 0.00 A. Peak 7538 from nnoeabs.peaks (8.21, 8.46, 114.87 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 124 + H LYS 123 OK 100 100 100 100 2.3-2.7 7540=100, 7542/3.9=38...(10) H GLY 125 - H LYS 123 far 0 90 0 - 4.6-6.1 Violated in 0 structures by 0.00 A. Peak 7539 from nnoeabs.peaks (8.21, 8.21, 115.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 7540 from nnoeabs.peaks (8.46, 8.21, 115.50 ppm; 3.30 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 123 + H ARG 124 OK 98 100 100 98 2.3-2.7 7538=86, 3.9/7542=34...(10) Violated in 0 structures by 0.00 A. Peak 7541 from nnoeabs.peaks (4.02, 8.21, 115.50 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + H ARG 124 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 122 - H ARG 124 far 0 83 0 - 4.6-5.4 Violated in 0 structures by 0.00 A. Peak 7542 from nnoeabs.peaks (1.51, 8.21, 115.50 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.98: * HB2 LYS 123 + H ARG 124 OK 98 100 100 98 2.4-2.6 4.2=72, 1.8/7543=66...(7) HB2 GLU 122 - H ARG 124 far 0 99 0 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 7543 from nnoeabs.peaks (1.45, 8.21, 115.50 ppm; 4.07 A increased from 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + H ARG 124 OK 100 100 100 100 3.7-3.9 4.2=90, 1.8/7542=83...(6) HG LEU 126 - H ARG 124 far 0 96 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 7544 from nnoeabs.peaks (0.34, 8.21, 115.50 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + H ARG 124 OK 100 100 100 100 4.3-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 7545 from nnoeabs.peaks (0.39, 8.21, 115.50 ppm; 5.59 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + H ARG 124 OK 100 100 100 100 3.2-4.0 4.8=100 QD2 LEU 132 - H ARG 124 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7550 from nnoeabs.peaks (4.62, 8.21, 115.50 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + H ARG 124 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7551 from nnoeabs.peaks (1.80, 8.21, 115.50 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + H ARG 124 OK 100 100 100 100 2.1-2.5 3.9=97, 1.8/7552=78...(10) Violated in 0 structures by 0.00 A. Peak 7552 from nnoeabs.peaks (1.97, 8.21, 115.50 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + H ARG 124 OK 100 100 100 100 3.3-3.6 3.9=88, 1.8/7551=71...(12) Violated in 0 structures by 0.00 A. Peak 7553 from nnoeabs.peaks (1.66, 8.21, 115.50 ppm; 4.31 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + H ARG 124 OK 100 100 100 100 3.6-4.5 1.8/7554=89...(18) Violated in 1 structures by 0.01 A. Peak 7554 from nnoeabs.peaks (1.58, 8.21, 115.50 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + H ARG 124 OK 100 100 100 100 2.2-3.8 1.8/7553=60, 4200/3.0=58...(18) HB2 LEU 126 - H ARG 124 far 0 99 0 - 7.9-8.4 HB2 LEU 79 - H ARG 124 far 0 85 0 - 8.9-10.1 HB3 LEU 79 - H ARG 124 far 0 65 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 7555 from nnoeabs.peaks (3.30, 8.21, 115.50 ppm; 6.09 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + H ARG 124 OK 100 100 100 100 4.6-5.7 4241/3.0=99, 3.0/7554=99...(16) Violated in 0 structures by 0.00 A. Peak 7557 from nnoeabs.peaks (8.23, 8.21, 115.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: H ARG 124 + H ARG 124 OK 90 90 - 100 Reference assignment not found: H GLY 125 - H ARG 124 Peak 7558 from nnoeabs.peaks (8.23, 8.23, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + H GLY 125 OK 100 100 - 100 Peak 7559 from nnoeabs.peaks (8.21, 8.23, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: H GLY 125 + H GLY 125 OK 90 90 - 100 Reference assignment not found: H ARG 124 - H GLY 125 Peak 7560 from nnoeabs.peaks (4.62, 8.23, 109.39 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + H GLY 125 OK 100 100 100 100 2.2-3.6 3.6=100 HA PRO 129 - H GLY 125 far 0 97 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 7561 from nnoeabs.peaks (1.80, 8.23, 109.39 ppm; 4.81 A increased from 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + H GLY 125 OK 100 100 100 100 1.9-4.6 4.6=100 HB VAL 80 - H GLY 125 far 0 90 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 7562 from nnoeabs.peaks (1.97, 8.23, 109.39 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ARG 124 + H GLY 125 OK 98 100 100 98 2.0-4.0 4.6=82, 7552/4.7=49...(9) Violated in 0 structures by 0.00 A. Peak 7563 from nnoeabs.peaks (1.66, 8.23, 109.39 ppm; 5.71 A increased from 5.38 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + H GLY 125 OK 100 100 100 100 4.2-5.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 7564 from nnoeabs.peaks (1.58, 8.23, 109.39 ppm; 4.95 A increased from 4.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + H GLY 125 OK 100 100 100 100 4.2-4.7 4.9=100 HB2 LEU 126 - H GLY 125 far 0 99 0 - 5.8-6.4 HB2 LEU 79 - H GLY 125 far 0 85 0 - 7.7-11.2 HB3 LEU 79 - H GLY 125 far 0 65 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 7567 from nnoeabs.peaks (3.77, 8.23, 109.39 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + H GLY 125 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7568 from nnoeabs.peaks (4.15, 8.23, 109.39 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + H GLY 125 OK 100 100 100 100 2.3-2.9 3.0=100 HA GLU 120 - H GLY 125 poor 8 98 35 23 3.4-6.3 9488/4.7=9, 4.9/10314=9...(4) HA LEU 126 - H GLY 125 far 0 100 0 - 4.8-5.0 HG1 THR 74 - H GLY 125 far 0 90 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 7569 from nnoeabs.peaks (7.46, 8.23, 109.39 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + H GLY 125 OK 100 100 100 100 2.3-3.3 7571=100, 7577/9489=46...(9) Violated in 0 structures by 0.00 A. Peak 7570 from nnoeabs.peaks (7.46, 7.46, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + H LEU 126 OK 100 100 - 100 Peak 7571 from nnoeabs.peaks (8.23, 7.46, 120.20 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: * H GLY 125 + H LEU 126 OK 99 100 100 99 2.3-3.3 7569=88, 9489/7577=42...(9) H ARG 124 - H LEU 126 far 0 90 0 - 4.7-5.3 H THR 74 - H LEU 126 far 0 99 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 7572 from nnoeabs.peaks (3.77, 7.46, 120.20 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + H LEU 126 OK 100 100 100 100 2.8-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7573 from nnoeabs.peaks (4.15, 7.46, 120.20 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + H LEU 126 OK 100 100 100 100 2.9-3.5 3.6=100 HA LEU 126 + H LEU 126 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 120 - H LEU 126 far 0 98 0 - 5.0-5.7 HG1 THR 74 - H LEU 126 far 0 90 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 7574 from nnoeabs.peaks (4.15, 7.46, 120.20 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 126 + H LEU 126 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 125 + H LEU 126 OK 100 100 100 100 2.9-3.5 3.6=100 HA GLU 120 - H LEU 126 far 0 93 0 - 5.0-5.7 HG1 THR 74 - H LEU 126 far 0 81 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 7575 from nnoeabs.peaks (1.57, 7.46, 120.20 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + H LEU 126 OK 100 100 100 100 3.5-3.6 4.0=93, 1.8/7576=74...(15) HG3 ARG 124 - H LEU 126 far 0 99 0 - 5.1-5.6 HB3 LEU 79 - H LEU 126 far 0 85 0 - 7.2-8.0 HB2 LEU 79 - H LEU 126 far 0 65 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 7576 from nnoeabs.peaks (1.84, 7.46, 120.20 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 126 + H LEU 126 OK 100 100 100 100 2.7-2.8 4.0=96, 1.8/7575=77...(14) HB VAL 80 - H LEU 126 far 0 76 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 7577 from nnoeabs.peaks (1.46, 7.46, 120.20 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + H LEU 126 OK 100 100 100 100 1.7-1.9 4290=68, 2.1/7579=64...(14) HB3 LYS 123 - H LEU 126 far 0 96 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 7578 from nnoeabs.peaks (0.64, 7.46, 120.20 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + H LEU 126 OK 100 100 100 100 2.8-3.4 4298=83, 2.1/7577=74...(18) QD2 LEU 79 - H LEU 126 far 0 87 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7579 from nnoeabs.peaks (0.79, 7.46, 120.20 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + H LEU 126 OK 100 100 100 100 3.1-3.6 4306=77, 4307/3.0=74...(15) QG2 THR 74 - H LEU 126 far 0 99 0 - 4.8-5.1 QG1 VAL 80 - H LEU 126 far 0 99 0 - 8.4-8.8 QD1 LEU 79 - H LEU 126 far 0 98 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 7580 from nnoeabs.peaks (8.97, 7.46, 120.20 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + H LEU 126 OK 100 100 100 100 2.8-3.1 7582=100, 4.2/7575=34...(8) Violated in 0 structures by 0.00 A. Peak 7581 from nnoeabs.peaks (8.97, 8.97, 114.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + H SER 127 OK 100 100 - 100 Peak 7582 from nnoeabs.peaks (7.46, 8.97, 114.17 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 126 + H SER 127 OK 99 100 100 99 2.8-3.1 7580=93, 7575/4.2=33...(8) Violated in 0 structures by 0.00 A. Peak 7583 from nnoeabs.peaks (4.15, 8.97, 114.17 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + H SER 127 OK 100 100 100 100 3.6-3.6 3.6=100 HA3 GLY 125 - H SER 127 far 0 100 0 - 4.4-5.6 HA GLU 120 - H SER 127 far 0 93 0 - 6.4-7.3 HA GLU 131 - H SER 127 far 0 99 0 - 9.3-10.2 HG1 THR 74 - H SER 127 far 0 81 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 7584 from nnoeabs.peaks (1.57, 8.97, 114.17 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + H SER 127 OK 100 100 100 100 3.3-3.4 4.2=100 HB3 LEU 79 - H SER 127 far 0 85 0 - 5.3-6.5 HB2 LEU 79 - H SER 127 far 0 65 0 - 6.2-7.9 HG3 ARG 124 - H SER 127 far 0 99 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 7585 from nnoeabs.peaks (1.84, 8.97, 114.17 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + H SER 127 OK 100 100 100 100 2.0-2.0 4.2=99, 7576/7582=59...(7) HB VAL 80 - H SER 127 far 0 76 0 - 5.0-5.5 HB3 LYS 76 - H SER 127 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 7586 from nnoeabs.peaks (1.46, 8.97, 114.17 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + H SER 127 OK 100 100 100 100 3.8-4.0 2.1/7587=77...(8) QB ALA 134 - H SER 127 far 0 90 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 7587 from nnoeabs.peaks (0.64, 8.97, 114.17 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + H SER 127 OK 100 100 100 100 3.1-3.7 10349=74, 2.1/7588=73...(7) QD2 LEU 79 - H SER 127 far 0 87 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 7588 from nnoeabs.peaks (0.79, 8.97, 114.17 ppm; 4.67 A increased from 4.15 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + H SER 127 OK 100 100 100 100 4.5-4.6 4307/3.6=86, 5.0=84...(8) QG2 THR 74 - H SER 127 far 0 99 0 - 5.7-6.4 QG1 VAL 80 - H SER 127 far 0 99 0 - 6.0-6.4 QD1 LEU 79 - H SER 127 far 0 98 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 7589 from nnoeabs.peaks (4.72, 8.97, 114.17 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + H SER 127 OK 100 100 100 100 2.9-2.9 2.9=100 HA TYR 117 - H SER 127 far 0 60 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 7590 from nnoeabs.peaks (3.84, 8.97, 114.17 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + H SER 127 OK 100 100 100 100 2.3-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 7591 from nnoeabs.peaks (3.99, 8.97, 114.17 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 127 + H SER 127 OK 100 100 100 100 2.8-3.8 4.0=100 HA GLU 122 - H SER 127 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 7592 from nnoeabs.peaks (8.30, 8.97, 114.17 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + H SER 127 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 7593 from nnoeabs.peaks (8.30, 8.30, 115.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + H ASN 128 OK 100 100 - 100 Peak 7595 from nnoeabs.peaks (4.72, 8.30, 115.99 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.86: * HA SER 127 + H ASN 128 OK 86 100 100 86 2.5-2.7 3.6=61, 3.0/7597=42, 3.0/7596=37 HA TYR 117 - H ASN 128 far 0 60 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 7596 from nnoeabs.peaks (3.84, 8.30, 115.99 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: * HB2 SER 127 + H ASN 128 OK 99 100 100 99 1.9-3.5 1.8/7597=82, 3.0/7595=67...(8) HA GLN 133 - H ASN 128 far 0 97 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 7597 from nnoeabs.peaks (3.99, 8.30, 115.99 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.97: * HB3 SER 127 + H ASN 128 OK 97 100 100 97 2.0-3.4 1.8/7596=61, 3.0/7595=56...(9) Violated in 1 structures by 0.00 A. Peak 7598 from nnoeabs.peaks (5.26, 8.30, 115.99 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + H ASN 128 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7599 from nnoeabs.peaks (2.79, 8.30, 115.99 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 128 + H ASN 128 OK 100 100 100 100 3.3-3.8 3.9=89, 1.8/7600=73...(12) HB2 ASN 130 - H ASN 128 far 0 68 0 - 5.8-6.9 HB3 ASN 84 - H ASN 128 far 0 90 0 - 9.1-11.1 Violated in 3 structures by 0.00 A. Peak 7600 from nnoeabs.peaks (2.99, 8.30, 115.99 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + H ASN 128 OK 100 100 100 100 3.0-3.7 3.9=90, 1.8/7599=74...(13) Violated in 0 structures by 0.00 A. Peak 7601 from nnoeabs.peaks (7.72, 8.30, 115.99 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + H ASN 128 OK 100 100 100 100 1.8-3.8 7604=66, 1.7/7610=64...(13) H LEU 132 + H ASN 128 OK 97 99 100 99 4.0-4.4 7659/10393=51...(14) H ALA 134 - H ASN 128 far 0 65 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 7602 from nnoeabs.peaks (7.00, 8.30, 115.99 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + H ASN 128 OK 100 100 100 100 2.6-3.9 7610=100, 1.7/7604=84...(11) HD22 ASN 130 - H ASN 128 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 7603 from nnoeabs.peaks (7.72, 7.72, 115.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 128 + HD21 ASN 128 OK 100 100 - 100 Peak 7604 from nnoeabs.peaks (8.30, 7.72, 115.38 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HD21 ASN 128 OK 100 100 100 100 1.8-3.8 7610/1.7=82...(14) Violated in 0 structures by 0.00 A. Peak 7605 from nnoeabs.peaks (5.26, 7.72, 115.38 ppm; 4.63 A increased from 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD21 ASN 128 OK 100 100 100 100 3.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7606 from nnoeabs.peaks (2.79, 7.72, 115.38 ppm; 3.26 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASN 128 + HD21 ASN 128 OK 99 100 100 99 2.4-3.3 4339=93, 1.8/7607=66...(12) HB2 ASN 130 - HD21 ASN 128 far 3 68 5 - 3.1-7.2 Violated in 2 structures by 0.00 A. Peak 7607 from nnoeabs.peaks (2.99, 7.72, 115.38 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HD21 ASN 128 OK 100 100 100 100 2.1-3.6 3.4=95, 1.8/7606=75...(14) Violated in 3 structures by 0.02 A. Peak 7608 from nnoeabs.peaks (7.00, 7.72, 115.38 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HD21 ASN 128 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 130 - HD21 ASN 128 far 0 100 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 7609 from nnoeabs.peaks (7.00, 7.00, 115.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 128 + HD22 ASN 128 OK 100 100 - 100 Peak 7610 from nnoeabs.peaks (8.30, 7.00, 115.38 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HD22 ASN 128 OK 100 100 100 100 2.6-3.9 7602=79, 7604/1.7=74...(11) Violated in 0 structures by 0.00 A. Peak 7611 from nnoeabs.peaks (5.26, 7.00, 115.38 ppm; 5.19 A increased from 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD22 ASN 128 OK 100 100 100 100 4.7-5.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 7612 from nnoeabs.peaks (2.79, 7.00, 115.38 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: ! HB2 ASN 128 - HD22 ASN 128 far 15 100 15 - 3.6-4.0 HB2 ASN 130 - HD22 ASN 128 far 0 68 0 - 4.7-6.6 Violated in 20 structures by 0.68 A. Peak 7613 from nnoeabs.peaks (2.99, 7.00, 115.38 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HD22 ASN 128 OK 100 100 100 100 3.4-4.1 3.4=100 Violated in 3 structures by 0.08 A. Peak 7614 from nnoeabs.peaks (7.72, 7.00, 115.38 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HD22 ASN 128 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 132 - HD22 ASN 128 far 0 99 0 - 5.2-6.4 H ALA 134 - HD22 ASN 128 far 0 65 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 7615 from nnoeabs.peaks (8.68, 8.68, 117.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H ASN 130 OK 100 100 - 100 Peak 7616 from nnoeabs.peaks (4.61, 8.68, 117.41 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + H ASN 130 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7617 from nnoeabs.peaks (2.08, 8.68, 117.41 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: * HB2 PRO 129 + H ASN 130 OK 99 100 100 99 3.3-3.6 4.1=88, 2.3/7620=53...(9) HB2 GLU 131 - H ASN 130 far 0 97 0 - 4.7-6.2 Violated in 0 structures by 0.00 A. Peak 7618 from nnoeabs.peaks (2.59, 8.68, 117.41 ppm; 4.43 A increased from 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + H ASN 130 OK 100 100 100 100 4.1-4.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 7619 from nnoeabs.peaks (2.17, 8.68, 117.41 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: * HG2 PRO 129 + H ASN 130 OK 99 100 100 99 3.8-4.1 2.3/7617=85, 1.8/7620=80...(6) Violated in 0 structures by 0.00 A. Peak 7620 from nnoeabs.peaks (2.26, 8.68, 117.41 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + H ASN 130 OK 100 100 100 100 2.3-2.7 2.3/7617=84, 1.8/7619=77...(9) HG2 GLU 131 - H ASN 130 far 14 97 15 - 4.0-7.2 HG2 MET 113 - H ASN 130 far 0 96 0 - 8.5-11.9 HB3 MET 113 - H ASN 130 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 7621 from nnoeabs.peaks (3.92, 8.68, 117.41 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + H ASN 130 OK 100 100 100 100 2.6-3.8 3.0/7617=80, 2.3/7620=78...(9) HD3 PRO 129 + H ASN 130 OK 83 83 100 100 2.6-3.9 3.0/7617=80, 2.3/7620=78...(7) Violated in 0 structures by 0.00 A. Peak 7622 from nnoeabs.peaks (3.94, 8.68, 117.41 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + H ASN 130 OK 100 100 100 100 2.6-3.9 3.0/7617=78, 2.3/7620=76...(7) HD2 PRO 129 + H ASN 130 OK 83 83 100 100 2.6-3.8 3.0/7617=78, 2.3/7620=76...(9) Violated in 0 structures by 0.00 A. Peak 7623 from nnoeabs.peaks (4.57, 8.68, 117.41 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H ASN 130 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7624 from nnoeabs.peaks (2.82, 8.68, 117.41 ppm; 3.40 A increased from 3.20 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + H ASN 130 OK 100 100 100 100 2.1-3.4 4417=91, 1.8/7625=78...(16) HB2 ASN 128 + H ASN 130 OK 51 68 85 88 3.4-4.3 1.8/10539=48...(11) Violated in 0 structures by 0.00 A. Peak 7625 from nnoeabs.peaks (2.94, 8.68, 117.41 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + H ASN 130 OK 99 100 100 99 2.1-3.5 4424=69, 1.8/4417=59...(14) Violated in 2 structures by 0.03 A. Peak 7626 from nnoeabs.peaks (7.64, 8.68, 117.41 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + H ASN 130 OK 100 100 100 100 3.4-4.2 5.5=99, 7634/7625=97...(10) Violated in 0 structures by 0.00 A. Peak 7627 from nnoeabs.peaks (7.00, 8.68, 117.41 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + H ASN 130 OK 100 100 100 100 4.6-4.8 3.4/7625=86, 10387=83...(9) HD22 ASN 128 - H ASN 130 far 10 100 10 - 5.4-6.0 Violated in 1 structures by 0.00 A. Peak 7628 from nnoeabs.peaks (8.18, 8.68, 117.41 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 131 + H ASN 130 OK 99 100 100 99 2.5-2.7 7643=79, 7646/7625=41...(13) Violated in 0 structures by 0.00 A. Peak 7629 from nnoeabs.peaks (7.73, 8.68, 117.41 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + H ASN 130 OK 100 100 100 100 3.6-4.1 7657=83, 7659/7628=79...(13) HD21 ASN 128 + H ASN 130 OK 79 99 85 95 3.7-5.8 3.4/10539=56...(8) Violated in 0 structures by 0.00 A. Peak 7630 from nnoeabs.peaks (7.64, 7.64, 113.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HD21 ASN 130 OK 100 100 - 100 Peak 7632 from nnoeabs.peaks (4.57, 7.64, 113.38 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HD21 ASN 130 OK 100 100 100 100 2.0-4.0 4410/7634=70, 4.4=68...(11) Violated in 4 structures by 0.01 A. Peak 7633 from nnoeabs.peaks (2.82, 7.64, 113.38 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HD21 ASN 130 OK 100 100 100 100 2.1-3.6 3.4=100 HB2 ASN 128 - HD21 ASN 130 far 0 68 0 - 5.1-7.7 Violated in 1 structures by 0.00 A. Peak 7634 from nnoeabs.peaks (2.94, 7.64, 113.38 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + HD21 ASN 130 OK 99 100 100 99 2.1-3.2 3.4=91, 4410/7632=43...(8) Violated in 0 structures by 0.00 A. Peak 7635 from nnoeabs.peaks (7.00, 7.64, 113.38 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + HD21 ASN 130 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 128 - HD21 ASN 130 far 0 100 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 7636 from nnoeabs.peaks (7.00, 7.00, 113.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 130 + HD22 ASN 130 OK 100 100 - 100 Peak 7638 from nnoeabs.peaks (4.57, 7.00, 113.38 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.4-4.2 4.4=85, 7632/1.7=84...(12) Violated in 3 structures by 0.00 A. Peak 7639 from nnoeabs.peaks (2.82, 7.00, 113.38 ppm; 4.19 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.4-4.1 3.4=100 HB2 ASN 128 - HD22 ASN 130 far 0 68 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 7640 from nnoeabs.peaks (2.94, 7.00, 113.38 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.4-3.9 3.4=100 Violated in 2 structures by 0.03 A. Peak 7641 from nnoeabs.peaks (7.64, 7.00, 113.38 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HD22 ASN 130 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7642 from nnoeabs.peaks (8.18, 8.18, 122.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + H GLU 131 OK 100 100 - 100 Peak 7643 from nnoeabs.peaks (8.68, 8.18, 122.13 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H GLU 131 OK 100 100 100 100 2.5-2.7 7628=100, 7625/7646=48...(13) Violated in 0 structures by 0.00 A. Peak 7644 from nnoeabs.peaks (4.57, 8.18, 122.13 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H GLU 131 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7645 from nnoeabs.peaks (2.82, 8.18, 122.13 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + H GLU 131 OK 100 100 100 100 2.6-3.1 4423=88, 1.8/7646=75...(11) HB2 ASN 128 + H GLU 131 OK 48 68 75 94 4.1-4.7 1.8/10357=47...(12) Violated in 0 structures by 0.00 A. Peak 7646 from nnoeabs.peaks (2.94, 8.18, 122.13 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + H GLU 131 OK 100 100 100 100 2.6-3.3 4430=80, 1.8/4423=67...(11) Violated in 0 structures by 0.00 A. Peak 7649 from nnoeabs.peaks (4.14, 8.18, 122.13 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + H GLU 131 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 7650 from nnoeabs.peaks (2.09, 8.18, 122.13 ppm; 3.71 A increased from 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + H GLU 131 OK 100 100 100 100 2.2-3.6 4.0=79, 1.8/4447=67...(26) HB2 PRO 129 - H GLU 131 far 0 97 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 7651 from nnoeabs.peaks (2.45, 8.18, 122.13 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + H GLU 131 OK 100 100 100 100 2.1-3.5 1.8/7650=57, 4447=55...(26) HG3 GLU 131 + H GLU 131 OK 76 96 80 100 2.7-4.1 4461=77, 1.8/7652=66...(23) Violated in 0 structures by 0.00 A. Peak 7652 from nnoeabs.peaks (2.27, 8.18, 122.13 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.60: * HG2 GLU 131 + H GLU 131 OK 60 100 60 100 2.2-4.6 1.8/4461=69, 2.9/7650=48...(20) HG3 PRO 129 - H GLU 131 far 0 97 0 - 4.8-5.4 HG2 MET 113 - H GLU 131 far 0 76 0 - 9.7-11.9 Violated in 17 structures by 0.63 A. Peak 7653 from nnoeabs.peaks (2.44, 8.18, 122.13 ppm; 3.25 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 131 + H GLU 131 OK 95 96 100 100 2.1-3.5 1.8/7650=57, 4.0=53...(26) * HG3 GLU 131 + H GLU 131 OK 80 100 80 100 2.7-4.1 4461=82, 1.8/7652=66...(23) HG2 GLN 133 - H GLU 131 far 0 83 0 - 7.9-8.4 HG3 GLN 133 - H GLU 131 far 0 81 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 7654 from nnoeabs.peaks (7.73, 8.18, 122.13 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + H GLU 131 OK 100 100 100 100 2.6-2.7 7659=100, 7663/7652=31...(20) HD21 ASN 128 + H GLU 131 OK 75 99 85 89 2.4-4.8 3.4/10357=25...(12) Violated in 0 structures by 0.00 A. Peak 7655 from nnoeabs.peaks (8.04, 8.18, 122.13 ppm; 5.06 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H GLU 131 OK 100 100 100 100 4.7-4.9 7675=100, 7671/7659=95...(18) Violated in 0 structures by 0.00 A. Peak 7656 from nnoeabs.peaks (7.73, 7.73, 121.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 132 + H LEU 132 OK 100 100 - 100 Peak 7657 from nnoeabs.peaks (8.68, 7.73, 121.57 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H LEU 132 OK 100 100 100 100 3.6-4.1 7628/7659=85...(13) Violated in 0 structures by 0.00 A. Peak 7658 from nnoeabs.peaks (4.57, 7.73, 121.57 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 130 + H LEU 132 OK 99 100 100 99 4.2-4.4 3.6/7659=78...(8) Violated in 0 structures by 0.00 A. Peak 7659 from nnoeabs.peaks (8.18, 7.73, 121.57 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.98: * H GLU 131 + H LEU 132 OK 98 100 100 98 2.6-2.7 7654=52, 7652/7663=29...(20) Violated in 0 structures by 0.00 A. Peak 7660 from nnoeabs.peaks (4.14, 7.73, 121.57 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + H LEU 132 OK 100 100 100 100 3.5-3.5 3.6=100 HA3 GLY 125 - H LEU 132 far 0 97 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 7661 from nnoeabs.peaks (2.09, 7.73, 121.57 ppm; 4.29 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + H LEU 132 OK 100 100 100 100 2.8-4.1 4.6=79, 7650/7659=71...(15) HB2 PRO 129 - H LEU 132 far 0 97 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 7662 from nnoeabs.peaks (2.45, 7.73, 121.57 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + H LEU 132 OK 100 100 100 100 3.2-4.2 1.8/7661=63, 4.6=57...(15) HG3 GLU 131 + H LEU 132 OK 76 96 80 100 2.1-4.9 1.8/7663=66...(18) Violated in 0 structures by 0.00 A. Peak 7663 from nnoeabs.peaks (2.27, 7.73, 121.57 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.85: * HG2 GLU 131 + H LEU 132 OK 85 100 85 100 3.1-5.0 7652/7659=73...(19) HG3 PRO 129 - H LEU 132 far 0 97 0 - 5.8-6.0 HG2 MET 113 - H LEU 132 far 0 76 0 - 7.3-9.4 HB3 MET 113 - H LEU 132 far 0 100 0 - 7.6-10.5 HG2 GLU 120 - H LEU 132 far 0 71 0 - 9.4-12.0 Violated in 4 structures by 0.14 A. Peak 7664 from nnoeabs.peaks (2.44, 7.73, 121.57 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 131 + H LEU 132 OK 95 96 100 100 3.2-4.2 1.8/7661=63, 4.6=57...(15) * HG3 GLU 131 + H LEU 132 OK 80 100 80 100 2.1-4.9 1.8/7663=66...(19) HG3 GLN 133 - H LEU 132 far 0 81 0 - 7.1-7.3 HG2 GLN 133 - H LEU 132 far 0 83 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 7665 from nnoeabs.peaks (4.08, 7.73, 121.57 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H LEU 132 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 7666 from nnoeabs.peaks (1.26, 7.73, 121.57 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + H LEU 132 OK 100 100 100 100 2.7-2.9 3.6=73, 1.8/7667=71...(14) Violated in 0 structures by 0.00 A. Peak 7667 from nnoeabs.peaks (1.92, 7.73, 121.57 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 132 + H LEU 132 OK 99 100 100 99 2.2-2.4 3.6=69, 1.8/7666=68...(14) HB ILE 136 - H LEU 132 far 0 96 0 - 7.8-8.0 HG13 ILE 83 - H LEU 132 far 0 97 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 7668 from nnoeabs.peaks (1.38, 7.73, 121.57 ppm; 4.35 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 132 + H LEU 132 OK 100 100 100 100 4.2-4.4 3.0/7667=83, 3.0/7666=82...(13) Violated in 2 structures by 0.00 A. Peak 7669 from nnoeabs.peaks (0.40, 7.73, 121.57 ppm; 4.29 A increased from 3.43 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + H LEU 132 OK 100 100 100 100 4.0-4.2 4502=95, 3.2/7667=78...(14) Violated in 0 structures by 0.00 A. Peak 7670 from nnoeabs.peaks (0.59, 7.73, 121.57 ppm; 4.44 A increased from 3.55 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + H LEU 132 OK 100 100 100 100 4.1-4.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 7671 from nnoeabs.peaks (8.04, 7.73, 121.57 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H LEU 132 OK 100 100 100 100 3.0-3.1 7677=89, 7680/7667=42...(18) Violated in 0 structures by 0.00 A. Peak 7672 from nnoeabs.peaks (7.69, 7.73, 121.57 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 134 + H LEU 132 OK 100 100 100 100 4.1-4.3 7712=100, 7714/7671=98...(14) HD21 ASN 128 + H LEU 132 OK 62 65 100 94 4.6-6.0 10373/7659=39...(12) Violated in 0 structures by 0.00 A. Peak 7673 from nnoeabs.peaks (8.04, 8.04, 118.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H GLN 133 OK 100 100 - 100 Peak 7674 from nnoeabs.peaks (4.57, 8.04, 118.25 ppm; 4.17 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H GLN 133 OK 100 100 100 100 3.8-4.1 4414=100, 7658/7671=54...(10) Violated in 0 structures by 0.00 A. Peak 7675 from nnoeabs.peaks (8.18, 8.04, 118.25 ppm; 5.00 A increased from 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + H GLN 133 OK 100 100 100 100 4.7-4.9 7655=97, 7659/7671=94...(18) Violated in 0 structures by 0.00 A. Peak 7676 from nnoeabs.peaks (4.14, 8.04, 118.25 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + H GLN 133 OK 100 100 100 100 4.5-4.8 7711/7714=94...(11) Violated in 0 structures by 0.00 A. Peak 7677 from nnoeabs.peaks (7.73, 8.04, 118.25 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + H GLN 133 OK 100 100 100 100 3.0-3.1 7671=100, 7667/7680=45...(18) HD21 ASN 128 - H GLN 133 far 0 99 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 7678 from nnoeabs.peaks (4.08, 8.04, 118.25 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H GLN 133 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7679 from nnoeabs.peaks (1.26, 8.04, 118.25 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + H GLN 133 OK 100 100 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 7680 from nnoeabs.peaks (1.92, 8.04, 118.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 132 + H GLN 133 OK 100 100 100 100 2.4-2.5 3.8=77, 7667/7671=56...(22) HB ILE 136 - H GLN 133 far 0 96 0 - 5.4-5.6 HG13 ILE 83 - H GLN 133 far 0 97 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 7681 from nnoeabs.peaks (1.38, 8.04, 118.25 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 132 + H GLN 133 OK 100 100 100 100 2.5-3.0 2.1/7682=72, 3.0/7680=68...(19) Violated in 0 structures by 0.00 A. Peak 7682 from nnoeabs.peaks (0.40, 8.04, 118.25 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + H GLN 133 OK 100 100 100 100 3.4-4.0 4509=86, 2.1/7681=68...(20) Violated in 2 structures by 0.01 A. Peak 7683 from nnoeabs.peaks (0.59, 8.04, 118.25 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + H GLN 133 OK 100 100 100 100 3.7-4.0 2.1/7682=79, 2.1/7681=77...(21) Violated in 0 structures by 0.00 A. Peak 7684 from nnoeabs.peaks (3.83, 8.04, 118.25 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 133 + H GLN 133 OK 100 100 100 100 2.7-2.8 2.8=100 HB2 SER 127 - H GLN 133 far 0 97 0 - 7.4-8.8 HA THR 110 - H GLN 133 far 0 83 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 7685 from nnoeabs.peaks (2.14, 8.04, 118.25 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + H GLN 133 OK 98 100 100 98 2.5-2.9 4.0=53, 1.8/4530=31...(23) * HB2 GLN 133 + H GLN 133 OK 97 100 100 97 2.2-2.6 4.0=53, 1.8/4540=31...(23) Violated in 0 structures by 0.00 A. Peak 7686 from nnoeabs.peaks (2.14, 8.04, 118.25 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + H GLN 133 OK 98 100 100 98 2.5-2.9 4.0=53, 1.8/4530=31...(23) HB2 GLN 133 + H GLN 133 OK 97 100 100 97 2.2-2.6 4.0=53, 1.8/4540=31...(23) Violated in 0 structures by 0.00 A. Peak 7687 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 4.55 A increased from 3.83 A): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + H GLN 133 OK 100 100 100 100 4.1-4.5 4.5=100 * HG2 GLN 133 + H GLN 133 OK 100 100 100 100 4.5-4.6 4.5=100 HG3 GLU 131 + H GLN 133 OK 24 83 30 95 5.0-6.7 4.2/7676=41, 5.0/7675=39...(10) Violated in 0 structures by 0.00 A. Peak 7688 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 4.55 A increased from 3.83 A): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 133 + H GLN 133 OK 100 100 100 100 4.1-4.5 4.5=100 HG2 GLN 133 + H GLN 133 OK 100 100 100 100 4.5-4.6 4.5=100 HG3 GLU 131 + H GLN 133 OK 23 81 30 94 5.0-6.7 4.2/7676=41, 5.0/7675=39...(10) Violated in 0 structures by 0.00 A. Peak 7691 from nnoeabs.peaks (7.69, 8.04, 118.25 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + H GLN 133 OK 100 100 100 100 2.8-2.9 3.2=100 HD21 ASN 128 - H GLN 133 far 0 65 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 7692 from nnoeabs.peaks (7.85, 8.04, 118.25 ppm; 4.56 A increased from 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + H GLN 133 OK 100 100 100 100 4.2-4.4 7729=100, 7724/7714=91...(25) Violated in 0 structures by 0.00 A. Peak 7693 from nnoeabs.peaks (6.81, 6.81, 114.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 133 + HE21 GLN 133 OK 100 100 - 100 Peak 7695 from nnoeabs.peaks (3.83, 6.81, 114.47 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HE21 GLN 133 OK 100 100 100 100 2.7-3.3 7703/1.7=82...(9) HA THR 110 - HE21 GLN 133 far 0 83 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 7696 from nnoeabs.peaks (2.14, 6.81, 114.47 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HE21 GLN 133 OK 100 100 100 100 3.8-4.3 4.5=100 HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 4.1-5.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 7697 from nnoeabs.peaks (2.14, 6.81, 114.47 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 4.1-5.1 4.5=100 HB2 GLN 133 + HE21 GLN 133 OK 100 100 100 100 3.8-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 7698 from nnoeabs.peaks (2.42, 6.81, 114.47 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLN 133 + HE21 GLN 133 OK 95 100 100 95 2.1-3.5 3.5=70, 7706/1.7=29...(10) * HG2 GLN 133 + HE21 GLN 133 OK 78 100 85 92 3.3-4.1 3.5=70, 7706/1.7=29...(7) HG3 GLU 131 - HE21 GLN 133 far 0 83 0 - 9.9-11.6 Violated in 3 structures by 0.03 A. Peak 7699 from nnoeabs.peaks (2.42, 6.81, 114.47 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.99: * HG3 GLN 133 + HE21 GLN 133 OK 95 100 100 95 2.1-3.5 3.5=70, 7707/1.7=29...(10) HG2 GLN 133 + HE21 GLN 133 OK 78 100 85 92 3.3-4.1 3.5=70, 7707/1.7=29...(7) HG3 GLU 131 - HE21 GLN 133 far 0 81 0 - 9.9-11.6 Violated in 3 structures by 0.03 A. Peak 7700 from nnoeabs.peaks (7.79, 6.81, 114.47 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HE21 GLN 133 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7701 from nnoeabs.peaks (7.79, 7.79, 114.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HE22 GLN 133 OK 100 100 - 100 Peak 7703 from nnoeabs.peaks (3.83, 7.79, 114.47 ppm; 4.14 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HE22 GLN 133 OK 100 100 100 100 2.1-4.0 4525=76, 7695/1.7=72...(10) HA THR 110 - HE22 GLN 133 far 0 83 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 7704 from nnoeabs.peaks (2.14, 7.79, 114.47 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.5-5.2 4.5=100 HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 7705 from nnoeabs.peaks (2.14, 7.79, 114.47 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.5-5.2 4.5=100 * HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 7706 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 3.52 A increased from 2.96 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 2.2-3.5 3.5=99, 7698/1.7=45...(10) * HG2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.5-4.0 3.5=99, 7698/1.7=37...(8) HG3 GLU 131 - HE22 GLN 133 far 0 83 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 7707 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 3.52 A increased from 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 2.2-3.5 3.5=99, 7699/1.7=45...(10) HG2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.5-4.0 3.5=99, 7699/1.7=37...(8) HG3 GLU 131 - HE22 GLN 133 far 0 81 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 7708 from nnoeabs.peaks (6.81, 7.79, 114.47 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 133 + HE22 GLN 133 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7709 from nnoeabs.peaks (7.69, 7.69, 119.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 134 + H ALA 134 OK 100 100 - 100 Peak 7710 from nnoeabs.peaks (4.57, 7.69, 119.76 ppm; 5.43 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H ALA 134 OK 100 100 100 100 4.8-5.4 4414/7714=90...(8) Violated in 0 structures by 0.00 A. Peak 7711 from nnoeabs.peaks (4.14, 7.69, 119.76 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 131 + H ALA 134 OK 99 100 100 99 3.3-3.5 4574/7723=81, 4438=50...(16) Violated in 0 structures by 0.00 A. Peak 7712 from nnoeabs.peaks (7.73, 7.69, 119.76 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + H ALA 134 OK 100 100 100 100 4.1-4.3 7671/7714=98...(14) HD21 ASN 128 - H ALA 134 far 0 99 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 7713 from nnoeabs.peaks (4.08, 7.69, 119.76 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H ALA 134 OK 100 100 100 100 4.1-4.5 3.6/7714=93...(15) Violated in 0 structures by 0.00 A. Peak 7714 from nnoeabs.peaks (8.04, 7.69, 119.76 ppm; 2.99 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 133 + H ALA 134 OK 99 100 100 99 2.8-2.9 3.2=79, 9660/4575=27...(25) Violated in 0 structures by 0.00 A. Peak 7715 from nnoeabs.peaks (3.83, 7.69, 119.76 ppm; 3.74 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + H ALA 134 OK 100 100 100 100 3.5-3.5 3.6=100 HB2 SER 127 - H ALA 134 far 0 97 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 7716 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + H ALA 134 OK 99 100 100 99 2.5-2.8 2.9/4566=43, 4.0/7714=41...(29) * HB2 GLN 133 + H ALA 134 OK 75 100 75 100 3.6-4.0 2.9/4557=43, 4.0/7714=41...(32) Violated in 0 structures by 0.00 A. Peak 7717 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + H ALA 134 OK 99 100 100 99 2.5-2.8 2.9/4566=43, 4.0/7714=41...(29) HB2 GLN 133 + H ALA 134 OK 75 100 75 100 3.6-4.0 2.9/4557=43, 4.0/7714=41...(32) Violated in 0 structures by 0.00 A. Peak 7718 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.35: HG3 GLN 133 + H ALA 134 OK 35 100 35 100 3.8-5.0 4557=100, 4.5/7714=48...(31) ! HG2 GLN 133 - H ALA 134 poor 20 100 20 100 4.4-5.1 1.8/4557=77, 4.5/7714=48...(29) HG3 GLU 131 - H ALA 134 far 0 83 0 - 5.2-5.6 Violated in 15 structures by 0.70 A. Peak 7719 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.35: * HG3 GLN 133 + H ALA 134 OK 35 100 35 100 3.8-5.0 4566=100, 4.5/7714=48...(31) HG2 GLN 133 - H ALA 134 poor 20 100 20 - 4.4-5.1 HG3 GLU 131 - H ALA 134 far 0 81 0 - 5.2-5.6 Violated in 15 structures by 0.70 A. Peak 7722 from nnoeabs.peaks (4.21, 7.69, 119.76 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ALA 134 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 7723 from nnoeabs.peaks (1.48, 7.69, 119.76 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + H ALA 134 OK 100 100 100 100 2.0-2.1 4575=100, 4578/7724=35...(17) Violated in 0 structures by 0.00 A. Peak 7724 from nnoeabs.peaks (7.85, 7.69, 119.76 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + H ALA 134 OK 100 100 100 100 2.6-2.7 7731=78, 4578/4575=56...(28) Violated in 0 structures by 0.00 A. Peak 7725 from nnoeabs.peaks (8.22, 7.69, 119.76 ppm; 4.23 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 136 + H ALA 134 OK 100 100 100 100 4.1-4.2 7741=99, 7743/7724=82...(27) Violated in 0 structures by 0.00 A. Peak 7726 from nnoeabs.peaks (7.85, 7.85, 122.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 135 + H ALA 135 OK 100 100 - 100 H TRP 17 + H TRP 17 OK 36 36 - 100 Peak 7727 from nnoeabs.peaks (4.14, 7.85, 122.13 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + H ALA 135 OK 100 100 100 100 4.5-4.8 4574/4578=99, 10391=98...(9) Violated in 0 structures by 0.00 A. Peak 7728 from nnoeabs.peaks (4.08, 7.85, 122.13 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + H ALA 135 OK 100 100 100 100 3.4-3.4 4586/4587=78...(16) HA LYS 24 - H TRP 17 far 0 33 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 7729 from nnoeabs.peaks (8.04, 7.85, 122.13 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + H ALA 135 OK 100 100 100 100 4.2-4.4 7692=92, 7714/7724=89...(25) H ILE 58 - H TRP 17 far 0 40 0 - 5.8-13.3 Violated in 0 structures by 0.00 A. Peak 7730 from nnoeabs.peaks (3.83, 7.85, 122.13 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + H ALA 135 OK 100 100 100 100 4.2-4.3 3.6/7724=86...(24) HB2 SER 127 - H ALA 135 far 0 97 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 7731 from nnoeabs.peaks (7.69, 7.85, 122.13 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + H ALA 135 OK 100 100 100 100 2.6-2.7 7724=100, 7723/4578=64...(29) HD21 ASN 128 - H ALA 135 far 0 65 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7732 from nnoeabs.peaks (4.21, 7.85, 122.13 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ALA 135 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7733 from nnoeabs.peaks (1.48, 7.85, 122.13 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 134 + H ALA 135 OK 100 100 100 100 2.7-2.8 4578=100, 4575/7724=52...(16) HG3 LYS 86 - H ALA 135 far 0 97 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 7734 from nnoeabs.peaks (4.26, 7.85, 122.13 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 135 + H ALA 135 OK 100 100 100 100 2.8-2.8 2.8=100 HA THR 18 - H TRP 17 far 0 21 0 - 4.4-5.5 HA SER 138 - H ALA 135 far 0 100 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 7735 from nnoeabs.peaks (1.52, 7.85, 122.13 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 135 + H ALA 135 OK 100 100 100 100 2.0-2.2 4587=100, 7745/7743=38...(20) HG2 ARG 55 - H TRP 17 far 0 29 0 - 5.8-15.5 HG3 ARG 55 - H TRP 17 far 0 27 0 - 5.9-15.8 HB3 LEU 79 - H ALA 135 far 0 65 0 - 8.4-9.0 HG3 PRO 57 - H TRP 17 far 0 42 0 - 9.5-15.8 Violated in 0 structures by 0.00 A. Peak 7736 from nnoeabs.peaks (8.22, 7.85, 122.13 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + H ALA 135 OK 100 100 100 100 2.6-2.6 3.1=100 H MET 11 - H TRP 17 far 0 40 0 - 8.8-14.8 H ARG 141 - H ALA 135 far 0 90 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 7737 from nnoeabs.peaks (8.45, 7.85, 122.13 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 137 + H ALA 135 OK 100 100 100 100 4.1-4.2 7757=100, 7759/7743=85...(25) H GLY 15 - H TRP 17 poor 16 40 40 - 2.8-7.6 H LYS 61 - H TRP 17 far 0 24 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 7738 from nnoeabs.peaks (8.22, 8.22, 118.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 136 + H ILE 136 OK 100 100 - 100 Peak 7739 from nnoeabs.peaks (4.08, 8.22, 118.96 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H ILE 136 OK 100 100 100 100 4.5-4.7 4586/4590=100...(11) Violated in 0 structures by 0.00 A. Peak 7740 from nnoeabs.peaks (3.83, 8.22, 118.96 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 133 + H ILE 136 OK 100 100 100 100 3.4-3.4 4527=84, 9666/4635=63...(23) HA THR 110 - H ILE 136 far 0 83 0 - 9.0-10.0 HB2 SER 127 - H ILE 136 far 0 97 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 7741 from nnoeabs.peaks (7.69, 8.22, 118.96 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 134 + H ILE 136 OK 100 100 100 100 4.1-4.2 7725=100, 7724/7743=83...(27) Violated in 0 structures by 0.00 A. Peak 7742 from nnoeabs.peaks (4.21, 8.22, 118.96 ppm; 5.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ILE 136 OK 100 100 100 100 4.3-4.4 4570/7743=98...(16) Violated in 0 structures by 0.00 A. Peak 7743 from nnoeabs.peaks (7.85, 8.22, 118.96 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 135 + H ILE 136 OK 99 100 100 99 2.6-2.6 3.1=99 H THR 110 - H ILE 136 far 0 60 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 7744 from nnoeabs.peaks (4.26, 8.22, 118.96 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 135 + H ILE 136 OK 100 100 100 100 3.5-3.5 3.6=100 HA SER 138 - H ILE 136 far 0 100 0 - 6.7-6.8 HA ARG 140 - H ILE 136 far 0 92 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 7745 from nnoeabs.peaks (1.52, 8.22, 118.96 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 135 + H ILE 136 OK 100 100 100 100 2.6-2.8 4590=86, 10319/7748=51...(20) HB3 LEU 79 - H ILE 136 far 0 65 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 7746 from nnoeabs.peaks (3.71, 8.22, 118.96 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ILE 136 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7747 from nnoeabs.peaks (1.91, 8.22, 118.96 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 136 + H ILE 136 OK 100 100 100 100 2.5-2.5 4603=75, 2.5/4635=51...(42) HG13 ILE 83 - H ILE 136 far 0 100 0 - 6.1-6.5 HB3 LEU 132 - H ILE 136 far 0 96 0 - 6.1-6.3 HB2 ARG 140 - H ILE 136 far 0 92 0 - 7.1-7.6 HB3 ARG 141 - H ILE 136 far 0 73 0 - 8.5-9.4 HB3 ARG 140 - H ILE 136 far 0 83 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 7748 from nnoeabs.peaks (0.88, 8.22, 118.96 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.60: QG2 ILE 83 + H ILE 136 OK 60 65 100 91 2.7-3.0 10319/7745=56...(12) ! QG2 ILE 136 - H ILE 136 far 0 100 0 - 3.8-3.8 QG2 VAL 80 - H ILE 136 far 0 97 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 7749 from nnoeabs.peaks (0.99, 8.22, 118.96 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + H ILE 136 OK 100 100 100 100 3.0-3.1 4619=72, 2.1/4635=66...(33) Violated in 0 structures by 0.00 A. Peak 7750 from nnoeabs.peaks (1.65, 8.22, 118.96 ppm; 3.94 A increased from 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + H ILE 136 OK 100 100 100 100 3.8-3.9 4627=95, 1.8/7749=89...(35) HG2 ARG 140 - H ILE 136 far 0 100 0 - 5.6-5.9 HG3 ARG 141 - H ILE 136 far 0 60 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 7751 from nnoeabs.peaks (0.76, 8.22, 118.96 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + H ILE 136 OK 100 100 100 100 1.9-2.0 4635=100, 2.5/7747=67...(43) QD1 LEU 79 - H ILE 136 far 0 71 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 7752 from nnoeabs.peaks (8.45, 8.22, 118.96 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ILE 136 OK 100 100 100 100 2.5-2.6 7759=100, 7761/7747=49...(23) Violated in 0 structures by 0.00 A. Peak 7753 from nnoeabs.peaks (8.14, 8.22, 118.96 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H ILE 136 OK 100 100 100 100 3.9-4.1 7776/7759=98...(15) Violated in 0 structures by 0.00 A. Peak 7754 from nnoeabs.peaks (8.45, 8.45, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ASP 137 OK 100 100 - 100 Peak 7755 from nnoeabs.peaks (3.83, 8.45, 121.14 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + H ASP 137 OK 100 100 100 100 4.1-4.3 9601=91, 4528/7761=72...(17) Violated in 1 structures by 0.00 A. Peak 7756 from nnoeabs.peaks (4.21, 8.45, 121.14 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H ASP 137 OK 100 100 100 100 3.5-3.6 4571=100, 4573/7768=67...(16) HA ARG 141 - H ASP 137 far 0 63 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7757 from nnoeabs.peaks (7.85, 8.45, 121.14 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + H ASP 137 OK 100 100 100 100 4.1-4.2 7737=93, 7743/7759=83...(25) Violated in 0 structures by 0.00 A. Peak 7758 from nnoeabs.peaks (4.26, 8.45, 121.14 ppm; 4.62 A increased from 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 135 + H ASP 137 OK 100 100 100 100 4.5-4.6 3.6/7759=80, 2.8/7757=70...(12) HA SER 138 - H ASP 137 far 10 100 10 - 5.2-5.3 HA ARG 140 - H ASP 137 far 0 92 0 - 7.2-7.5 HA ARG 141 - H ASP 137 far 0 73 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7759 from nnoeabs.peaks (8.22, 8.45, 121.14 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + H ASP 137 OK 100 100 100 100 2.5-2.6 7752=98, 7747/7761=48...(23) H ARG 141 - H ASP 137 far 0 90 0 - 5.8-6.3 H GLU 142 - H ASP 137 far 0 71 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 7760 from nnoeabs.peaks (3.71, 8.45, 121.14 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ASP 137 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7761 from nnoeabs.peaks (1.91, 8.45, 121.14 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 136 + H ASP 137 OK 100 100 100 100 2.6-2.6 4610=70, 2.1/7762=56...(32) HB2 ARG 140 - H ASP 137 far 0 92 0 - 5.0-6.1 HB3 ARG 141 - H ASP 137 far 0 73 0 - 6.4-7.5 HB3 ARG 140 - H ASP 137 far 0 83 0 - 6.6-6.8 HB3 LEU 132 - H ASP 137 far 0 96 0 - 8.0-8.2 HG13 ILE 83 - H ASP 137 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 7762 from nnoeabs.peaks (0.88, 8.45, 121.14 ppm; 3.43 A increased from 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + H ASP 137 OK 100 100 100 100 3.3-3.5 4618=90, 2.1/7761=73...(35) QG2 ILE 83 - H ASP 137 far 0 65 0 - 4.3-4.6 QG2 VAL 80 - H ASP 137 far 0 97 0 - 7.4-7.6 Violated in 3 structures by 0.00 A. Peak 7763 from nnoeabs.peaks (0.99, 8.45, 121.14 ppm; 4.95 A increased from 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + H ASP 137 OK 100 100 100 100 4.7-4.8 4626=97, 2.3/7762=97...(27) Violated in 0 structures by 0.00 A. Peak 7764 from nnoeabs.peaks (1.65, 8.45, 121.14 ppm; 4.41 A increased from 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 140 + H ASP 137 OK 100 100 100 100 3.8-4.3 11574/7762=61...(25) ! HG13 ILE 136 - H ASP 137 far 0 100 0 - 5.1-5.1 HG3 ARG 141 - H ASP 137 far 0 60 0 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 7765 from nnoeabs.peaks (0.76, 8.45, 121.14 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + H ASP 137 OK 100 100 100 100 3.5-3.7 4642=93, 2.5/7761=78...(35) QD1 LEU 79 - H ASP 137 far 0 71 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 7766 from nnoeabs.peaks (4.46, 8.45, 121.14 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H ASP 137 OK 100 100 100 100 2.8-2.8 2.9=100 HA ASN 84 - H ASP 137 far 0 60 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 7767 from nnoeabs.peaks (2.69, 8.45, 121.14 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + H ASP 137 OK 100 100 100 100 2.3-3.3 4652=97, 1.8/7768=73...(15) HB2 ASN 84 - H ASP 137 far 0 83 0 - 9.3-10.4 Violated in 1 structures by 0.01 A. Peak 7768 from nnoeabs.peaks (2.74, 8.45, 121.14 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 137 + H ASP 137 OK 100 100 100 100 2.1-2.8 4658=80, 1.8/7767=64...(19) HG3 MET 113 - H ASP 137 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 7769 from nnoeabs.peaks (8.14, 8.45, 121.14 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H ASP 137 OK 100 100 100 100 2.6-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 7770 from nnoeabs.peaks (7.93, 8.45, 121.14 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + H ASP 137 OK 100 100 100 100 4.1-4.2 7788=100, 7790/7776=97...(14) H ILE 83 - H ASP 137 far 0 65 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 7771 from nnoeabs.peaks (8.14, 8.14, 115.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H SER 138 OK 100 100 - 100 Peak 7772 from nnoeabs.peaks (4.21, 8.14, 115.13 ppm; 5.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H SER 138 OK 100 100 100 100 4.2-4.4 4573/7779=99...(9) HA ARG 141 - H SER 138 far 0 63 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 7773 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: HA SER 138 + H SER 138 OK 100 100 100 100 2.8-2.9 2.9=100 * HA ALA 135 + H SER 138 OK 93 100 100 93 3.6-3.7 4583=37, 7758/7776=28...(14) HA ARG 140 - H SER 138 far 0 92 0 - 6.8-6.9 HA ARG 141 - H SER 138 far 0 73 0 - 6.9-7.4 HA GLU 142 - H SER 138 far 0 95 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7774 from nnoeabs.peaks (8.22, 8.14, 115.13 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 136 + H SER 138 OK 100 100 100 100 3.9-4.1 7753=100, 7759/7776=98...(15) H ARG 141 + H SER 138 OK 82 90 100 91 4.5-4.9 7837/9698=48...(6) H GLU 142 - H SER 138 far 0 71 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 7775 from nnoeabs.peaks (3.71, 8.14, 115.13 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H SER 138 OK 100 100 100 100 4.0-4.2 3.6/7776=84...(17) Violated in 0 structures by 0.00 A. Peak 7776 from nnoeabs.peaks (8.45, 8.14, 115.13 ppm; 2.99 A): 1 out of 1 assignment used, quality = 0.99: * H ASP 137 + H SER 138 OK 99 100 100 99 2.6-2.7 3.2=82, 7768/7779=42...(17) Violated in 0 structures by 0.00 A. Peak 7777 from nnoeabs.peaks (4.46, 8.14, 115.13 ppm; 3.65 A increased from 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H SER 138 OK 100 100 100 100 3.5-3.5 3.6=100 HA ASN 84 - H SER 138 far 0 60 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 7778 from nnoeabs.peaks (2.69, 8.14, 115.13 ppm; 4.03 A increased from 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + H SER 138 OK 100 100 100 100 3.3-4.0 1.8/7779=92...(17) HB2 ASN 84 - H SER 138 far 0 83 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 7779 from nnoeabs.peaks (2.74, 8.14, 115.13 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASP 137 + H SER 138 OK 99 100 100 99 2.7-3.3 4662=57, 7768/7776=56...(17) Violated in 1 structures by 0.00 A. Peak 7780 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 138 + H SER 138 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 135 + H SER 138 OK 93 100 100 93 3.6-3.7 4583=37, 7758/7776=28...(14) HA ARG 140 - H SER 138 far 0 96 0 - 6.8-6.9 HA ARG 141 - H SER 138 far 0 65 0 - 6.9-7.4 HA GLU 142 - H SER 138 far 0 90 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7781 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 2 out of 2 assignments used, quality = 0.99: HB3 SER 138 + H SER 138 OK 95 100 100 95 2.1-2.4 4.0=42, 4665/2.9=25...(19) * HB2 SER 138 + H SER 138 OK 88 100 95 93 3.3-3.6 4.0=42, 4666/2.9=25...(16) Violated in 0 structures by 0.00 A. Peak 7782 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 2 out of 2 assignments used, quality = 0.99: * HB3 SER 138 + H SER 138 OK 95 100 100 95 2.1-2.4 4.0=42, 4665/2.9=25...(19) HB2 SER 138 + H SER 138 OK 88 100 95 93 3.3-3.6 4.0=42, 4666/2.9=25...(16) Violated in 0 structures by 0.00 A. Peak 7783 from nnoeabs.peaks (7.93, 8.14, 115.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + H SER 138 OK 100 100 100 100 2.5-2.6 7790=100, 7788/7776=35...(15) H ILE 83 - H SER 138 far 0 65 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 7785 from nnoeabs.peaks (7.93, 7.93, 119.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + H ASN 139 OK 100 100 - 100 Peak 7786 from nnoeabs.peaks (4.26, 7.93, 119.91 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: HA SER 138 + H ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 ! HA ALA 135 - H ASN 139 far 0 100 0 - 4.7-5.0 HA ARG 140 - H ASN 139 far 0 92 0 - 5.0-5.1 HA ARG 141 - H ASN 139 far 0 73 0 - 6.5-6.8 HA GLU 142 - H ASN 139 far 0 95 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 7787 from nnoeabs.peaks (3.71, 7.93, 119.91 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ASN 139 OK 100 100 100 100 3.4-3.5 4599=91, 4612/9727=54...(17) Violated in 0 structures by 0.00 A. Peak 7788 from nnoeabs.peaks (8.45, 7.93, 119.91 ppm; 4.29 A increased from 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ASN 139 OK 100 100 100 100 4.1-4.2 7776/7790=82...(14) Violated in 0 structures by 0.00 A. Peak 7789 from nnoeabs.peaks (4.46, 7.93, 119.91 ppm; 4.21 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 137 + H ASN 139 OK 99 100 100 99 4.0-4.2 3.6/7790=70, 7814/3.1=68...(8) HA ASN 84 - H ASN 139 far 0 60 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 7790 from nnoeabs.peaks (8.14, 7.93, 119.91 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: * H SER 138 + H ASN 139 OK 99 100 100 99 2.5-2.6 7783=88, 7776/7788=32...(15) Violated in 0 structures by 0.00 A. Peak 7791 from nnoeabs.peaks (4.26, 7.93, 119.91 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HA SER 138 + H ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 135 - H ASN 139 far 0 100 0 - 4.7-5.0 HA ARG 140 - H ASN 139 far 0 96 0 - 5.0-5.1 HA ARG 141 - H ASN 139 far 0 65 0 - 6.5-6.8 HA GLU 142 - H ASN 139 far 0 90 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 7792 from nnoeabs.peaks (4.00, 7.93, 119.91 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 138 + H ASN 139 OK 98 100 100 98 3.1-3.8 4.0/7790=47, 4.7=46...(19) * HB2 SER 138 + H ASN 139 OK 95 100 100 95 3.3-4.0 4.0/7790=47...(12) HA3 GLY 143 - H ASN 139 far 0 71 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 7793 from nnoeabs.peaks (4.00, 7.93, 119.91 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 138 + H ASN 139 OK 98 100 100 98 3.1-3.8 4.0/7790=47, 4.7=46...(19) HB2 SER 138 + H ASN 139 OK 95 100 100 95 3.3-4.0 4.0/7790=47...(12) HA3 GLY 143 - H ASN 139 far 0 71 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 7794 from nnoeabs.peaks (4.65, 7.93, 119.91 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 139 + H ASN 139 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7795 from nnoeabs.peaks (2.82, 7.93, 119.91 ppm; 3.09 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + H ASN 139 OK 97 100 100 97 2.4-2.4 4.0=47, 1.8/4696=35...(20) HB3 ASN 139 + H ASN 139 OK 81 85 100 95 3.6-3.6 4.0=47, 1.8/4688=37...(16) Violated in 0 structures by 0.00 A. Peak 7796 from nnoeabs.peaks (2.80, 7.93, 119.91 ppm; 3.02 A): 2 out of 3 assignments used, quality = 0.99: * HB3 ASN 139 + H ASN 139 OK 95 100 100 95 3.6-3.6 4.0=44, 1.8/4688=35...(16) HB2 ASN 139 + H ASN 139 OK 82 85 100 96 2.4-2.4 4.0=44, 1.8/4696=34...(19) HB3 ASN 84 - H ASN 139 far 0 76 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 7799 from nnoeabs.peaks (7.99, 7.93, 119.91 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + H ASN 139 OK 100 100 100 100 2.3-2.4 3.1=100 H ARG 145 - H ASN 139 far 0 93 0 - 9.1-15.7 Violated in 0 structures by 0.00 A. Peak 7800 from nnoeabs.peaks (6.95, 6.95, 114.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 139 + HD21 ASN 139 OK 100 100 - 100 Peak 7802 from nnoeabs.peaks (4.65, 6.95, 114.43 ppm; 4.22 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 139 + HD21 ASN 139 OK 100 100 100 100 2.6-4.1 7808/1.7=87, 4.5=85...(10) HA LEU 87 - HD21 ASN 139 far 0 97 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 7803 from nnoeabs.peaks (2.82, 6.95, 114.43 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HD21 ASN 139 OK 100 100 100 100 2.8-3.6 3.5=100 HB3 ASN 139 + HD21 ASN 139 OK 85 85 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7804 from nnoeabs.peaks (2.80, 6.95, 114.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 139 + HD21 ASN 139 OK 100 100 100 100 3.5-4.1 3.5=100 HB2 ASN 139 + HD21 ASN 139 OK 85 85 100 100 2.8-3.6 3.5=100 HB3 ASN 84 - HD21 ASN 139 far 0 76 0 - 4.3-7.1 Violated in 0 structures by 0.00 A. Peak 7805 from nnoeabs.peaks (7.89, 6.95, 114.43 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 139 + HD21 ASN 139 OK 100 100 100 100 1.7-1.7 1.7=100 H ILE 83 - HD21 ASN 139 far 0 100 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 7806 from nnoeabs.peaks (7.89, 7.89, 114.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 139 + HD22 ASN 139 OK 100 100 - 100 Peak 7808 from nnoeabs.peaks (4.65, 7.89, 114.43 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: * HA ASN 139 + HD22 ASN 139 OK 98 100 100 98 3.2-3.8 7802/1.7=64, 4.5=62...(11) HA LEU 87 - HD22 ASN 139 far 0 97 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 7809 from nnoeabs.peaks (2.82, 7.89, 114.43 ppm; 3.85 A increased from 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HD22 ASN 139 OK 100 100 100 100 2.5-3.7 3.5=100 HB3 ASN 139 + HD22 ASN 139 OK 85 85 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7810 from nnoeabs.peaks (2.80, 7.89, 114.43 ppm; 3.74 A increased from 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 139 + HD22 ASN 139 OK 100 100 100 100 3.5-4.1 3.5=100 HB2 ASN 139 + HD22 ASN 139 OK 85 85 100 100 2.5-3.7 3.5=100 HB3 ASN 84 - HD22 ASN 139 far 0 76 0 - 4.4-7.0 Violated in 0 structures by 0.00 A. Peak 7811 from nnoeabs.peaks (6.95, 7.89, 114.43 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 139 + HD22 ASN 139 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7812 from nnoeabs.peaks (7.99, 7.99, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 140 + H ARG 140 OK 100 100 - 100 Peak 7813 from nnoeabs.peaks (3.71, 7.99, 120.42 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ARG 140 OK 100 100 100 100 4.2-4.6 7787/3.1=85, 3.2/9738=80...(14) Violated in 0 structures by 0.00 A. Peak 7814 from nnoeabs.peaks (4.46, 7.99, 120.42 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 137 + H ARG 140 OK 99 100 100 99 3.2-3.3 4712/7824=50...(14) HA ASN 84 - H ARG 140 far 0 60 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 7815 from nnoeabs.peaks (8.14, 7.99, 120.42 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H ARG 140 OK 100 100 100 100 3.9-4.0 7790/3.1=100...(17) Violated in 0 structures by 0.00 A. Peak 7816 from nnoeabs.peaks (4.26, 7.99, 120.42 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.99: HA ARG 140 + H ARG 140 OK 96 96 100 100 2.9-2.9 2.9=100 * HA SER 138 + H ARG 140 OK 74 100 80 92 4.2-4.5 4.9/7814=35, ~7790=25...(16) HA ARG 141 - H ARG 140 far 0 65 0 - 5.0-5.1 HA GLU 142 - H ARG 140 far 0 90 0 - 6.8-7.1 HA ALA 135 - H ARG 140 far 0 100 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 7817 from nnoeabs.peaks (7.93, 7.99, 120.42 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + H ARG 140 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 7818 from nnoeabs.peaks (4.65, 7.99, 120.42 ppm; 3.70 A increased from 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 139 + H ARG 140 OK 100 100 100 100 3.5-3.5 3.6=100 HG1 THR 110 - H ARG 140 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 7819 from nnoeabs.peaks (2.82, 7.99, 120.42 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + H ARG 140 OK 99 100 100 99 2.8-3.0 4.6=46, 10487/2.9=38...(20) HB3 ASN 139 + H ARG 140 OK 84 85 100 98 3.7-3.9 4.6=46, 1.8/4694=33...(19) Violated in 0 structures by 0.00 A. Peak 7820 from nnoeabs.peaks (2.80, 7.99, 120.42 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 139 + H ARG 140 OK 99 100 100 99 3.7-3.9 4.6=50, 4696/3.1=35...(19) HB2 ASN 139 + H ARG 140 OK 84 85 100 99 2.8-3.0 4.6=50, 10336/9738=33...(20) HB3 ASN 84 - H ARG 140 far 0 76 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 7822 from nnoeabs.peaks (7.89, 7.99, 120.42 ppm; 5.75 A increased from 5.41 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 139 + H ARG 140 OK 100 100 100 100 4.0-5.7 7808/3.6=91, ~10491=65...(9) Violated in 0 structures by 0.00 A. Peak 7823 from nnoeabs.peaks (4.28, 7.99, 120.42 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 140 + H ARG 140 OK 100 100 100 100 2.9-2.9 2.9=100 HA SER 138 - H ARG 140 far 0 96 0 - 4.2-4.5 HA GLU 142 - H ARG 140 far 0 63 0 - 6.8-7.1 HA ALA 135 - H ARG 140 far 0 92 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 7824 from nnoeabs.peaks (1.93, 7.99, 120.42 ppm; 2.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + H ARG 140 OK 100 100 100 100 2.5-2.9 4713=58, 1.8/4723=49...(41) HB ILE 136 - H ARG 140 far 0 92 0 - 5.6-5.9 HB2 LYS 86 - H ARG 140 far 0 97 0 - 9.4-11.0 HG13 ILE 83 - H ARG 140 far 0 95 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 7825 from nnoeabs.peaks (1.89, 7.99, 120.42 ppm; 2.88 A): 0 out of 6 assignments used, quality = 0.00: ! HB3 ARG 140 - H ARG 140 far 0 100 0 - 3.6-3.6 HB3 ARG 141 - H ARG 140 far 0 100 0 - 4.2-4.6 HB2 ARG 144 - H ARG 140 far 0 83 0 - 5.5-13.8 HB ILE 136 - H ARG 140 far 0 83 0 - 5.6-5.9 HB2 LYS 86 - H ARG 140 far 0 73 0 - 9.4-11.0 HG13 ILE 83 - H ARG 140 far 0 78 0 - 9.6-10.2 Violated in 20 structures by 0.53 A. Peak 7826 from nnoeabs.peaks (1.65, 7.99, 120.42 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 140 + H ARG 140 OK 100 100 100 100 2.3-2.8 1.8/7827=76, 4732=76...(43) HG3 ARG 141 - H ARG 140 far 0 63 0 - 4.4-6.9 HG13 ILE 136 - H ARG 140 far 0 100 0 - 7.0-7.4 HB2 ARG 145 - H ARG 140 far 0 93 0 - 8.0-16.5 Violated in 0 structures by 0.00 A. Peak 7827 from nnoeabs.peaks (1.74, 7.99, 120.42 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + H ARG 140 OK 100 100 100 100 2.0-3.0 1.8/7826=64, 4741=63...(38) HB3 ARG 144 - H ARG 140 far 0 97 0 - 4.9-14.3 HB ILE 83 - H ARG 140 far 0 95 0 - 8.2-8.6 HB3 ARG 109 - H ARG 140 far 0 87 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7828 from nnoeabs.peaks (3.22, 7.99, 120.42 ppm; 4.86 A increased from 4.57 A): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 140 + H ARG 140 OK 100 100 100 100 4.4-5.0 2.9/7827=93, 3.4/7824=90...(43) HD3 ARG 140 + H ARG 140 OK 99 99 100 100 4.5-4.9 2.9/7827=93, 3.4/7824=90...(42) HD3 ARG 141 + H ARG 140 OK 25 89 30 93 4.5-7.4 ~7843=36, ~7844=29...(16) HD2 ARG 141 + H ARG 140 OK 23 81 30 94 4.7-7.0 ~7843=36, ~7844=29...(17) Violated in 0 structures by 0.00 A. Peak 7829 from nnoeabs.peaks (3.22, 7.99, 120.42 ppm; 4.86 A increased from 4.57 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 140 + H ARG 140 OK 100 100 100 100 4.5-4.9 2.9/7827=93, 3.4/7824=90...(42) HD2 ARG 140 + H ARG 140 OK 99 99 100 100 4.4-5.0 2.9/7827=93, 3.4/7824=90...(43) HD3 ARG 141 + H ARG 140 OK 27 97 30 94 4.5-7.4 ~7843=36, ~7844=29...(16) HD2 ARG 141 + H ARG 140 OK 26 93 30 94 4.7-7.0 ~7843=36, ~7844=29...(17) HD3 ARG 144 - H ARG 140 far 0 65 0 - 6.7-15.6 Violated in 0 structures by 0.00 A. Peak 7830 from nnoeabs.peaks (8.20, 7.99, 120.42 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 141 + H ARG 140 OK 100 100 100 100 2.4-2.5 3.2=100 H GLU 142 - H ARG 140 far 0 98 0 - 3.9-4.5 H ILE 136 - H ARG 140 far 0 90 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 7831 from nnoeabs.peaks (8.20, 8.20, 121.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 141 + H ARG 141 OK 100 100 - 100 Peak 7832 from nnoeabs.peaks (7.99, 8.20, 121.17 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + H ARG 141 OK 100 100 100 100 2.4-2.5 3.2=100 H ARG 145 - H ARG 141 far 0 93 0 - 7.5-13.1 Violated in 0 structures by 0.00 A. Peak 7833 from nnoeabs.peaks (4.28, 8.20, 121.17 ppm; 3.52 A increased from 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 140 + H ARG 141 OK 100 100 100 100 3.4-3.5 3.6=96, 3.0/7834=40...(12) HA SER 138 + H ARG 141 OK 82 96 100 86 3.6-3.7 9717/4.0=36...(11) HA GLU 142 - H ARG 141 far 0 63 0 - 5.1-5.4 HA ALA 135 - H ARG 141 far 0 92 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 7834 from nnoeabs.peaks (1.93, 8.20, 121.17 ppm; 4.39 A increased from 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + H ARG 141 OK 100 100 100 100 2.8-4.2 4.7=84, 7824/3.2=83...(22) HB ILE 136 - H ARG 141 far 0 92 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 7835 from nnoeabs.peaks (1.89, 8.20, 121.17 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 141 + H ARG 141 OK 100 100 100 100 2.1-2.4 1.8/7841=71, 4.0=70...(21) * HB3 ARG 140 + H ARG 141 OK 100 100 100 100 3.8-4.0 4706/3.6=56, 4723/3.2=52...(17) HB2 ARG 144 - H ARG 141 far 0 83 0 - 5.1-12.3 HB ILE 136 - H ARG 141 far 0 83 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 7836 from nnoeabs.peaks (1.65, 8.20, 121.17 ppm; 4.34 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 140 + H ARG 141 OK 100 100 100 100 3.7-4.6 7826/3.2=75, 4707/3.6=75...(23) HG3 ARG 141 + H ARG 141 OK 63 63 100 100 2.6-4.7 2.8/7841=77, 1.8/7843=71...(22) HB2 ARG 145 - H ARG 141 far 0 93 0 - 8.6-14.9 HG13 ILE 136 - H ARG 141 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 7837 from nnoeabs.peaks (1.74, 8.20, 121.17 ppm; 4.89 A increased from 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 140 + H ARG 141 OK 100 100 100 100 2.2-4.8 7827/3.2=90, 4708/3.6=78...(23) HB3 ARG 144 - H ARG 141 far 5 97 5 - 5.3-12.7 HB ILE 83 - H ARG 141 far 0 95 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 7840 from nnoeabs.peaks (4.24, 8.20, 121.17 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 141 + H ARG 141 OK 100 100 100 100 2.8-2.9 2.9=100 HA SER 138 + H ARG 141 OK 45 65 100 69 3.6-3.7 9717/4.0=21...(11) HA GLU 142 - H ARG 141 far 0 97 0 - 5.1-5.4 HA ALA 135 - H ARG 141 far 0 73 0 - 7.9-8.3 HA ALA 134 - H ARG 141 far 0 63 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 7841 from nnoeabs.peaks (1.82, 8.20, 121.17 ppm; 3.66 A increased from 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 141 + H ARG 141 OK 100 100 100 100 2.9-3.6 4.0=74, 2.8/7843=42...(20) HD3 LYS 86 - H ARG 141 far 0 76 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 7842 from nnoeabs.peaks (1.89, 8.20, 121.17 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 141 + H ARG 141 OK 100 100 100 100 2.1-2.4 1.8/7841=71, 4.0=70...(21) HB3 ARG 140 + H ARG 141 OK 99 100 100 100 3.8-4.0 4706/3.6=56, 4723/3.2=51...(17) HB2 ARG 144 - H ARG 141 far 0 90 0 - 5.1-12.3 HB ILE 136 - H ARG 141 far 0 73 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 7843 from nnoeabs.peaks (1.61, 8.20, 121.17 ppm; 4.59 A increased from 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + H ARG 141 OK 100 100 100 100 3.3-4.5 4772/2.9=87, 2.8/7841=83...(21) HG2 ARG 144 - H ARG 141 far 15 100 15 - 4.9-12.3 HG3 ARG 144 - H ARG 141 far 10 97 10 - 4.8-12.8 HG3 ARG 109 - H ARG 141 far 0 63 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 7844 from nnoeabs.peaks (1.68, 8.20, 121.17 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.93: * HG3 ARG 141 + H ARG 141 OK 90 100 90 100 2.6-4.7 2.8/7841=64, 4773/2.9=63...(22) HG2 ARG 140 + H ARG 141 OK 34 63 55 99 3.7-4.6 2.9/7834=48, 1.8/7837=47...(18) HB2 ARG 145 - H ARG 141 far 0 93 0 - 8.6-14.9 HD2 LYS 86 - H ARG 141 far 0 87 0 - 8.8-10.4 HG13 ILE 136 - H ARG 141 far 0 60 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 7845 from nnoeabs.peaks (3.20, 8.20, 121.17 ppm; 5.46 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 141 + H ARG 141 OK 100 100 100 100 3.4-5.0 3.5/7841=90, 3.0/7843=84...(25) HD3 ARG 141 + H ARG 141 OK 100 100 100 100 3.0-5.3 3.5/7841=90, 3.0/7843=84...(24) HD3 ARG 140 + H ARG 141 OK 51 93 55 100 4.6-6.4 3.4/7834=82, 2.9/7837=79...(22) HD2 ARG 140 + H ARG 141 OK 36 81 45 100 4.2-6.6 3.4/7834=82, 2.9/7837=79...(20) HD3 ARG 144 - H ARG 141 far 14 95 15 - 4.7-14.0 HD2 ARG 144 - H ARG 141 far 9 87 10 - 5.7-14.5 Violated in 0 structures by 0.00 A. Peak 7846 from nnoeabs.peaks (3.21, 8.20, 121.17 ppm; 5.46 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 141 + H ARG 141 OK 100 100 100 100 3.0-5.3 3.5/7841=90, 3.0/7843=84...(24) HD2 ARG 141 + H ARG 141 OK 100 100 100 100 3.4-5.0 3.5/7841=90, 3.0/7843=84...(25) HD3 ARG 140 + H ARG 141 OK 54 97 55 100 4.6-6.4 3.4/7834=82, 2.9/7837=79...(22) HD2 ARG 140 + H ARG 141 OK 40 89 45 100 4.2-6.6 3.4/7834=82, 2.9/7837=79...(20) HD3 ARG 144 - H ARG 141 far 13 89 15 - 4.7-14.0 HD2 ARG 144 - H ARG 141 far 8 78 10 - 5.7-14.5 Violated in 0 structures by 0.00 A. Peak 7847 from nnoeabs.peaks (8.19, 8.20, 121.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: H ARG 141 + H ARG 141 OK 98 98 - 100 Reference assignment not found: H GLU 142 - H ARG 141 Peak 7848 from nnoeabs.peaks (8.19, 8.19, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 142 + H GLU 142 OK 100 100 - 100 Peak 7849 from nnoeabs.peaks (8.20, 8.19, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: H GLU 142 + H GLU 142 OK 98 98 - 100 Reference assignment not found: H ARG 141 - H GLU 142 Peak 7850 from nnoeabs.peaks (4.24, 8.19, 120.42 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 142 + H GLU 142 OK 97 97 100 100 2.8-2.9 2.9=100 * HA ARG 141 + H GLU 142 OK 96 100 100 96 3.4-3.6 3.6=76, 3.0/7852=46...(8) HA SER 138 - H GLU 142 far 0 65 0 - 4.0-5.2 HA ALA 135 - H GLU 142 far 0 73 0 - 9.0-9.7 HA ALA 134 - H GLU 142 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7851 from nnoeabs.peaks (1.82, 8.19, 120.42 ppm; 4.15 A increased from 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 141 + H GLU 142 OK 100 100 100 100 3.1-4.2 1.8/7852=90, 4.4=82...(8) HD3 LYS 86 - H GLU 142 far 0 76 0 - 7.1-9.6 Violated in 2 structures by 0.00 A. Peak 7852 from nnoeabs.peaks (1.89, 8.19, 120.42 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.94: * HB3 ARG 141 + H GLU 142 OK 94 100 100 94 2.5-3.3 1.8/7851=57, 4.4=52...(8) HB3 ARG 140 - H GLU 142 far 0 100 0 - 5.1-6.0 HB2 ARG 144 - H GLU 142 far 0 90 0 - 5.2-9.9 HB ILE 136 - H GLU 142 far 0 73 0 - 9.6-10.2 HB2 LYS 86 - H GLU 142 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 7853 from nnoeabs.peaks (1.61, 8.19, 120.42 ppm; 5.40 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 141 + H GLU 142 OK 100 100 100 100 3.6-5.4 2.8/7852=97, 1.8/7854=92...(13) HG3 ARG 144 - H GLU 142 poor 13 97 60 23 4.1-10.6 9753/4.6=20, 4772/3.6=2 HG2 ARG 144 - H GLU 142 poor 8 100 35 22 4.7-10.7 9753/4.6=20, 4796/3.6=1 Violated in 1 structures by 0.00 A. Peak 7854 from nnoeabs.peaks (1.68, 8.19, 120.42 ppm; 4.85 A increased from 4.56 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 141 + H GLU 142 OK 100 100 100 100 2.5-4.8 2.8/7852=90, 2.8/7851=81...(11) HG2 ARG 140 - H GLU 142 far 0 63 0 - 6.1-6.9 HD2 LYS 86 - H GLU 142 far 0 87 0 - 8.3-9.7 HB2 ARG 145 - H GLU 142 far 0 93 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 7857 from nnoeabs.peaks (4.25, 8.19, 120.42 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 142 + H GLU 142 OK 100 100 100 100 2.8-2.9 2.9=100 HA ARG 141 + H GLU 142 OK 47 97 55 88 3.4-3.6 3.6=57, 3.0/7852=38...(7) HA ARG 140 - H GLU 142 far 0 63 0 - 3.6-4.7 HA SER 138 - H GLU 142 far 0 90 0 - 4.0-5.2 HA ALA 135 - H GLU 142 far 0 95 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7858 from nnoeabs.peaks (1.98, 8.19, 120.42 ppm; 2.89 A): 1 out of 1 assignment used, quality = 0.98: * HB2 GLU 142 + H GLU 142 OK 98 100 100 98 2.1-2.8 4838=72, 1.8/7859=46...(13) Violated in 0 structures by 0.00 A. Peak 7859 from nnoeabs.peaks (2.10, 8.19, 120.42 ppm; 3.60 A increased from 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLU 142 OK 100 100 100 100 3.3-3.6 1.8/7858=90, 4.0=71...(12) Violated in 0 structures by 0.00 A. Peak 7860 from nnoeabs.peaks (2.32, 8.19, 120.42 ppm; 3.76 A increased from 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLU 142 OK 100 100 100 100 1.9-3.7 3.0/7858=72, 1.8/7861=71...(10) Violated in 0 structures by 0.00 A. Peak 7861 from nnoeabs.peaks (2.27, 8.19, 120.42 ppm; 3.87 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + H GLU 142 OK 100 100 100 100 1.9-3.9 1.8/7860=77, 3.0/7858=75...(10) Violated in 0 structures by 0.00 A. Peak 7862 from nnoeabs.peaks (8.27, 8.19, 120.42 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + H GLU 142 OK 100 100 100 100 2.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7863 from nnoeabs.peaks (8.27, 8.27, 109.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + H GLY 143 OK 100 100 - 100 Peak 7864 from nnoeabs.peaks (8.19, 8.27, 109.14 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 142 + H GLY 143 OK 100 100 100 100 2.6-4.6 4.6=100 H ARG 141 - H GLY 143 poor 9 98 30 32 4.1-7.1 4.0/9752=17, 2.9/4837=7...(4) Violated in 0 structures by 0.00 A. Peak 7865 from nnoeabs.peaks (4.25, 8.27, 109.14 ppm; 3.09 A increased from 2.91 A): 1 out of 4 assignments used, quality = 0.95: * HA GLU 142 + H GLY 143 OK 95 100 100 95 2.1-3.2 3.6=65, 4846/7867=32...(10) HA ARG 141 - H GLY 143 poor 7 97 30 23 3.2-6.5 7850/4.6=12, 4837=5...(5) HA ARG 140 - H GLY 143 far 0 63 0 - 3.9-7.7 HA SER 138 - H GLY 143 far 0 90 0 - 7.1-9.2 Violated in 1 structures by 0.01 A. Peak 7866 from nnoeabs.peaks (1.98, 8.27, 109.14 ppm; 4.46 A increased from 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + H GLY 143 OK 100 100 100 100 3.8-4.3 4.7=87, 1.8/7867=82...(13) Violated in 0 structures by 0.00 A. Peak 7867 from nnoeabs.peaks (2.10, 8.27, 109.14 ppm; 4.26 A increased from 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLY 143 OK 100 100 100 100 2.8-4.2 4846/7865=79, 4.7=77...(14) Violated in 0 structures by 0.00 A. Peak 7868 from nnoeabs.peaks (2.32, 8.27, 109.14 ppm; 5.58 A increased from 5.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLY 143 OK 100 100 100 100 3.8-5.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 7869 from nnoeabs.peaks (2.27, 8.27, 109.14 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + H GLY 143 OK 100 100 100 100 3.1-5.6 4.9=100 Violated in 1 structures by 0.00 A. Peak 7870 from nnoeabs.peaks (3.93, 8.27, 109.14 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.99: * HA2 GLY 143 + H GLY 143 OK 99 100 100 99 2.3-2.9 3.0=97, 7875/7874=34...(6) Violated in 2 structures by 0.00 A. Peak 7871 from nnoeabs.peaks (3.97, 8.27, 109.14 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 143 + H GLY 143 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 SER 138 - H GLY 143 far 0 71 0 - 8.5-9.9 HB3 SER 138 - H GLY 143 far 0 71 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 7872 from nnoeabs.peaks (8.03, 8.27, 109.14 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 144 + H GLY 143 OK 100 100 100 100 1.9-3.8 7874=100, 7875/7870=64...(10) H ARG 145 - H GLY 143 far 0 76 0 - 5.9-7.6 Violated in 1 structures by 0.00 A. Peak 7873 from nnoeabs.peaks (8.03, 8.03, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 144 + H ARG 144 OK 100 100 - 100 H ILE 58 + H ILE 58 OK 97 97 - 100 Peak 7874 from nnoeabs.peaks (8.27, 8.03, 120.80 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 143 + H ARG 144 OK 98 100 100 98 1.9-3.8 7872=85, 7870/7875=58...(10) H LEU 64 - H ILE 58 far 0 76 0 - 4.5-4.9 Violated in 2 structures by 0.02 A. Peak 7875 from nnoeabs.peaks (3.93, 8.03, 120.80 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.98: * HA2 GLY 143 + H ARG 144 OK 98 100 100 98 2.3-3.5 3.5=82, 7870/7874=50...(10) HA ALA 60 - H ILE 58 far 0 71 0 - 8.8-9.2 HB3 SER 103 - H ARG 144 far 0 60 0 - 9.9-16.9 Violated in 4 structures by 0.02 A. Peak 7876 from nnoeabs.peaks (3.97, 8.03, 120.80 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HA3 GLY 143 + H ARG 144 OK 100 100 100 100 2.2-3.6 3.5=100 HA ALA 60 - H ILE 58 far 0 86 0 - 8.8-9.2 HB2 SER 138 - H ARG 144 far 0 71 0 - 9.2-12.5 HB3 SER 103 - H ARG 144 far 0 97 0 - 9.9-16.9 HB3 SER 138 - H ARG 144 far 0 71 0 - 9.9-13.8 Violated in 2 structures by 0.00 A. Peak 7877 from nnoeabs.peaks (4.36, 8.03, 120.80 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + H ARG 144 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 65 - H ILE 58 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 7878 from nnoeabs.peaks (1.87, 8.03, 120.80 ppm; 3.68 A increased from 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 144 + H ARG 144 OK 100 100 100 100 2.8-3.7 4.0=75, 1.8/7879=49...(19) HB3 ARG 140 - H ARG 144 far 0 83 0 - 4.5-10.7 HB3 ARG 141 - H ARG 144 far 0 90 0 - 5.7-8.8 HB3 GLN 111 - H ILE 58 far 0 64 0 - 7.0-8.0 Violated in 1 structures by 0.00 A. Peak 7879 from nnoeabs.peaks (1.73, 8.03, 120.80 ppm; 3.00 A): 2 out of 5 assignments used, quality = 0.77: * HB3 ARG 144 + H ARG 144 OK 57 100 60 95 2.3-3.9 1.8/7878=49, 4.0=41...(17) HB ILE 58 + H ILE 58 OK 47 56 100 84 2.5-2.6 3.9=44, 3.2/1585=23...(11) HG3 ARG 140 - H ARG 144 far 0 97 0 - 5.3-11.5 HB2 PRO 12 - H ILE 58 far 0 53 0 - 8.4-15.5 HG LEU 66 - H ILE 58 far 0 96 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 7880 from nnoeabs.peaks (1.60, 8.03, 120.80 ppm; 4.11 A increased from 3.46 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 144 + H ARG 144 OK 100 100 100 100 2.6-4.6 3.0/7878=69, 4.9=58...(25) HG3 ARG 144 + H ARG 144 OK 93 93 100 100 2.2-4.6 3.0/7878=69, 4.9=58...(25) HG2 ARG 141 - H ARG 144 far 10 100 10 - 3.8-10.0 HB3 LEU 64 - H ILE 58 far 0 89 0 - 5.2-5.6 HD3 LYS 61 - H ILE 58 far 0 95 0 - 8.0-11.9 HD2 LYS 61 - H ILE 58 far 0 95 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 7881 from nnoeabs.peaks (1.62, 8.03, 120.80 ppm; 4.13 A increased from 3.47 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 144 + H ARG 144 OK 100 100 100 100 2.2-4.6 3.0/7878=69, 4.9=59...(25) HG2 ARG 144 + H ARG 144 OK 93 93 100 100 2.6-4.6 3.0/7878=69, 4.9=59...(25) HG2 ARG 141 - H ARG 144 far 10 97 10 - 3.8-10.0 HB3 LEU 64 - H ILE 58 far 0 98 0 - 5.2-5.6 HD3 LYS 61 - H ILE 58 far 0 71 0 - 8.0-11.9 HD2 LYS 61 - H ILE 58 far 0 71 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 7882 from nnoeabs.peaks (3.18, 8.03, 120.80 ppm; 5.54 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 144 + H ARG 144 OK 100 100 100 100 2.0-5.9 4.0/7878=85, 6.1=75...(22) HD3 ARG 144 + H ARG 144 OK 100 100 100 100 2.3-6.0 4.0/7878=85, 6.1=75...(22) HD2 ARG 55 - H ILE 58 far 15 98 15 - 4.7-10.2 HD3 ARG 55 - H ILE 58 far 15 98 15 - 5.0-9.5 HD2 ARG 141 - H ARG 144 far 4 87 5 - 6.1-11.6 HD3 ARG 141 - H ARG 144 far 4 78 5 - 4.6-11.5 Violated in 0 structures by 0.00 A. Peak 7883 from nnoeabs.peaks (3.19, 8.03, 120.80 ppm; 5.54 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 144 + H ARG 144 OK 100 100 100 100 2.3-6.0 4.0/7878=85, 6.1=75...(22) HD2 ARG 144 + H ARG 144 OK 100 100 100 100 2.0-5.9 4.0/7878=85, 6.1=75...(22) HD3 ARG 55 - H ILE 58 far 15 98 15 - 5.0-9.5 HD2 ARG 55 - H ILE 58 far 14 95 15 - 4.7-10.2 HD2 ARG 141 - H ARG 144 far 5 95 5 - 6.1-11.6 HD3 ARG 141 - H ARG 144 far 4 89 5 - 4.6-11.5 HD3 ARG 140 - H ARG 144 far 3 65 5 - 6.0-13.8 Violated in 0 structures by 0.00 A. Peak 7884 from nnoeabs.peaks (8.01, 8.03, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.91: H ARG 144 + H ARG 144 OK 76 76 - 100 H ILE 58 + H ILE 58 OK 61 61 - 100 Reference assignment not found: H ARG 145 - H ARG 144 Peak 7885 from nnoeabs.peaks (8.01, 8.01, 127.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 145 + H ARG 145 OK 100 100 - 100 Peak 7886 from nnoeabs.peaks (8.03, 8.01, 127.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: H ARG 145 + H ARG 145 OK 76 76 - 100 Reference assignment not found: H ARG 144 - H ARG 145 Peak 7887 from nnoeabs.peaks (4.36, 8.01, 127.41 ppm; 2.66 A increased from 2.50 A): 1 out of 1 assignment used, quality = 0.86: * HA ARG 144 + H ARG 145 OK 86 100 100 86 2.4-2.6 4882=51, 3.0/7888=36...(9) Violated in 0 structures by 0.00 A. Peak 7888 from nnoeabs.peaks (1.87, 8.01, 127.41 ppm; 3.07 A increased from 2.89 A): 1 out of 3 assignments used, quality = 0.94: * HB2 ARG 144 + H ARG 145 OK 94 100 100 94 2.2-3.0 3.0/7887=55, 1.8/7889=47...(10) HB3 ARG 140 - H ARG 145 far 0 83 0 - 4.8-14.8 HB3 ARG 141 - H ARG 145 far 0 90 0 - 7.6-12.6 Violated in 0 structures by 0.00 A. Peak 7889 from nnoeabs.peaks (1.73, 8.01, 127.41 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + H ARG 145 OK 100 100 100 100 2.1-3.9 1.8/7888=92, 3.0/7887=78...(12) HG3 ARG 140 - H ARG 145 far 0 97 0 - 5.2-15.7 Violated in 4 structures by 0.01 A. Peak 7890 from nnoeabs.peaks (1.60, 8.01, 127.41 ppm; 4.71 A increased from 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + H ARG 145 OK 100 100 100 100 3.2-4.8 3.0/7888=92, 3.9/7887=83...(8) HG3 ARG 144 + H ARG 145 OK 93 93 100 100 4.2-4.9 3.0/7888=92, 3.9/7887=83...(8) HG2 ARG 141 - H ARG 145 far 0 100 0 - 5.8-14.4 Violated in 0 structures by 0.00 A. Peak 7891 from nnoeabs.peaks (1.62, 8.01, 127.41 ppm; 4.93 A increased from 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + H ARG 145 OK 100 100 100 100 4.2-4.9 3.0/7888=95, 3.9/7887=87...(8) HG2 ARG 144 + H ARG 145 OK 93 93 100 100 3.2-4.8 3.0/7888=95, 3.9/7887=87...(8) HG2 ARG 141 - H ARG 145 far 0 97 0 - 5.8-14.4 Violated in 0 structures by 0.00 A. Peak 7892 from nnoeabs.peaks (3.18, 8.01, 127.41 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + H ARG 145 OK 100 100 100 100 2.4-6.3 4.0/7888=100...(8) HD3 ARG 144 + H ARG 145 OK 100 100 100 100 2.1-6.0 4.0/7888=100...(8) HD3 ARG 141 - H ARG 145 far 0 78 0 - 7.8-15.8 HD2 ARG 141 - H ARG 145 far 0 87 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 7893 from nnoeabs.peaks (3.19, 8.01, 127.41 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + H ARG 145 OK 100 100 100 100 2.1-6.0 4.0/7888=100...(8) HD2 ARG 144 + H ARG 145 OK 100 100 100 100 2.4-6.3 4.0/7888=100...(8) HD3 ARG 140 - H ARG 145 far 10 65 15 - 5.3-17.9 HD3 ARG 141 - H ARG 145 far 0 89 0 - 7.8-15.8 HD2 ARG 141 - H ARG 145 far 0 95 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 7894 from nnoeabs.peaks (4.13, 8.01, 127.41 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + H ARG 145 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7895 from nnoeabs.peaks (1.67, 8.01, 127.41 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.97: * HB2 ARG 145 + H ARG 145 OK 97 100 100 97 2.1-2.8 4945=69, 1.8/4953=45...(20) HG3 ARG 141 - H ARG 145 far 0 93 0 - 6.6-14.6 HG2 ARG 140 - H ARG 145 far 0 93 0 - 6.8-16.6 Violated in 0 structures by 0.00 A. Peak 7896 from nnoeabs.peaks (1.79, 8.01, 127.41 ppm; 3.69 A increased from 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 145 + H ARG 145 OK 100 100 100 100 3.1-3.6 4953=100, 1.8/7895=92...(19) HD3 LYS 86 - H ARG 145 far 0 98 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 7897 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 4.12 A increased from 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 145 + H ARG 145 OK 100 100 100 100 2.1-4.5 2.9/7895=84, 2.9/4953=70...(21) HG3 ARG 145 + H ARG 145 OK 100 100 100 100 1.9-4.4 2.9/7895=84, 2.9/4953=70...(21) Violated in 0 structures by 0.00 A. Peak 7898 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 4.11 A increased from 3.46 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 145 + H ARG 145 OK 100 100 100 100 1.9-4.4 2.9/7895=83, 2.9/4953=70...(21) HG2 ARG 145 + H ARG 145 OK 100 100 100 100 2.1-4.5 2.9/7895=83, 2.9/4953=70...(21) Violated in 0 structures by 0.00 A. Peak 7899 from nnoeabs.peaks (3.12, 8.01, 127.41 ppm; 6.14 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + H ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 * HD2 ARG 145 + H ARG 145 OK 100 100 100 100 3.5-5.8 6.0=100 HB3 PHE 106 - H ARG 145 far 0 99 0 - 7.4-18.5 Violated in 0 structures by 0.00 A. Peak 7900 from nnoeabs.peaks (3.12, 8.01, 127.41 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + H ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 HD2 ARG 145 + H ARG 145 OK 100 100 100 100 3.5-5.8 6.0=100 HB3 PHE 106 - H ARG 145 far 0 99 0 - 7.4-18.5 Violated in 0 structures by 0.00 A. Peak 8033 from nnoeabs.peaks (3.73, 9.98, 128.55 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.24: * HA2 GLY 15 + HE1 TRP 17 OK 24 90 50 52 1.9-7.1 1.8/11246=19, ~10960=16...(4) HA3 GLY 15 - HE1 TRP 17 poor 12 89 25 52 3.7-8.2 1.8/11246=19, ~10960=16...(4) QA GLY 2 - HE1 TRP 17 far 0 93 0 - 9.5-28.5 Violated in 11 structures by 0.74 A. Peak 8034 from nnoeabs.peaks (3.01, 9.98, 128.55 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.79: HB3 HIS 14 + HE1 TRP 17 OK 79 83 100 96 3.0-6.1 11247=66, 11248/2.8=66 Violated in 0 structures by 0.00 A. Peak 8038 from nnoeabs.peaks (2.19, 9.98, 128.55 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.76: * HB3 PRO 12 + HE1 TRP 17 OK 76 76 100 100 2.8-4.7 1.8/8040=95, ~11048=52...(11) HB2 GLN 25 - HE1 TRP 17 far 0 65 0 - 7.7-14.9 Violated in 0 structures by 0.00 A. Peak 8039 from nnoeabs.peaks (1.95, 9.98, 128.55 ppm; 5.86 A increased from 4.94 A): 2 out of 6 assignments used, quality = 0.92: * HG2 PRO 12 + HE1 TRP 17 OK 76 76 100 100 4.5-6.0 2.3/8040=97, 2.3/8038=88...(11) HG3 PRO 12 + HE1 TRP 17 OK 68 68 100 100 4.2-6.0 2.3/8040=97, 2.3/8038=88...(12) HB2 LYS 61 - HE1 TRP 17 lone 0 99 25 2 5.5-8.8 HB2 GLN 62 - HE1 TRP 17 far 0 76 0 - 7.1-12.5 HB ILE 56 - HE1 TRP 17 far 0 99 0 - 7.3-15.0 HB3 MET 11 - HE1 TRP 17 far 0 94 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 8040 from nnoeabs.peaks (1.78, 9.98, 128.55 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.79: * HB2 PRO 12 + HE1 TRP 17 OK 79 80 100 98 2.6-4.2 1.8/8038=58, 10949=38...(10) HB3 LYS 24 - HE1 TRP 17 far 0 89 0 - 8.0-17.1 HB3 ARG 55 - HE1 TRP 17 far 0 99 0 - 8.6-17.7 Violated in 0 structures by 0.00 A. Peak 8047 from nnoeabs.peaks (6.93, 7.82, 117.34 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.92: H LEU 29 + H TYR 27 OK 82 85 100 96 3.9-4.5 6115/3.1=60...(15) QD PHE 23 + H LEU 26 OK 56 70 100 81 2.6-3.6 8097/2.9=43...(7) QD PHE 23 - H TYR 27 poor 15 98 25 62 4.5-6.0 8097/3.6=40...(5) HE21 GLN 22 - H TYR 27 poor 15 60 25 - 3.8-7.0 HE21 GLN 22 - H LEU 26 far 2 38 5 - 4.1-8.6 H LEU 29 - H LEU 26 far 0 56 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 8055 from nnoeabs.peaks (1.51, 7.70, 113.85 ppm; 5.94 A increased from 5.00 A): 2 out of 2 assignments used, quality = 0.99: HB2 LEU 29 + H GLU 28 OK 97 97 100 100 4.9-5.9 4.0/6113=93...(14) HB3 LEU 29 + H GLU 28 OK 65 65 100 100 4.8-5.8 4.0/6113=93...(14) Violated in 0 structures by 0.00 A. Peak 8056 from nnoeabs.peaks (0.93, 7.70, 113.85 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 29 + H GLU 28 OK 85 85 100 100 3.4-3.7 10834=75, 2.1/10833=63...(16) QD1 LEU 29 + H GLU 28 OK 63 63 100 100 4.7-5.3 2.1/10834=74...(18) HG3 ARG 35 - H GLU 28 poor 9 65 35 40 4.0-7.2 8045/3.6=16, 369/10833=9...(6) QG1 VAL 63 - H GLU 28 far 0 65 0 - 6.1-6.6 QG2 VAL 63 - H GLU 28 far 0 99 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 8057 from nnoeabs.peaks (3.02, 6.91, 119.95 ppm; 5.44 A increased from 5.12 A): 2 out of 5 assignments used, quality = 0.88: HB3 ASP 65 + H LEU 29 OK 67 89 85 89 5.1-8.1 8068/6125=75...(6) HD3 ARG 35 + H LEU 29 OK 62 98 100 63 2.9-5.4 3.0/6126=28...(4) HB2 PHE 67 - H LEU 29 poor 20 89 35 64 5.6-6.6 8063/379=35...(7) HE2 LYS 36 - H LEU 29 far 0 98 0 - 8.6-11.4 HE3 LYS 36 - H LEU 29 far 0 97 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 8078 from nnoeabs.peaks (3.85, 7.31, 109.04 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: HA MET 68 - H ASP 30 far 0 100 0 - 6.8-7.7 HA LYS 36 - H ASP 30 far 0 78 0 - 7.2-8.1 HA LEU 66 - H ASP 30 far 0 76 0 - 9.9-10.8 Violated in 20 structures by 2.03 A. Peak 8079 from nnoeabs.peaks (4.54, 7.31, 109.04 ppm; 4.30 A increased from 3.82 A): 1 out of 1 assignment used, quality = 0.90: * HA GLU 28 + H ASP 30 OK 90 99 100 91 3.8-4.2 3.6/6129=69...(4) Violated in 0 structures by 0.00 A. Peak 8080 from nnoeabs.peaks (8.16, 7.31, 109.04 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 8081 from nnoeabs.peaks (8.27, 7.31, 109.04 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.98: H ASP 32 + H ASP 30 OK 98 99 100 99 3.2-3.8 8087/3.8=64, 9770/3.0=62...(9) H LEU 39 - H ASP 30 far 0 100 0 - 8.2-9.3 H GLN 25 - H ASP 30 far 0 100 0 - 9.4-9.8 H VAL 71 - H ASP 30 far 0 63 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 8082 from nnoeabs.peaks (7.32, 8.26, 125.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.99: H ARG 35 + H ASP 32 OK 94 97 100 98 3.9-4.4 11626=70, 10796/4.0=45...(9) H ASP 30 + H ASP 32 OK 90 93 100 97 3.2-3.8 8081=56, 3.8/8087=50...(8) Violated in 0 structures by 0.00 A. Peak 8085 from nnoeabs.peaks (4.05, 8.26, 125.08 ppm; 4.85 A increased from 4.56 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 33 + H ASP 32 OK 100 100 100 100 4.8-4.8 4.8=100 HA LYS 34 - H ASP 32 far 0 71 0 - 7.0-7.3 HA LEU 26 - H ASP 32 far 0 78 0 - 8.6-9.6 HA GLN 25 - H ASP 32 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 8086 from nnoeabs.peaks (4.08, 8.26, 125.08 ppm; 5.23 A increased from 4.65 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 33 + H ASP 32 OK 97 97 100 100 4.9-5.1 4.8=100 HA LYS 34 - H ASP 32 far 0 98 0 - 7.0-7.3 HA LEU 26 - H ASP 32 far 0 96 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8087 from nnoeabs.peaks (2.98, 8.26, 125.08 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.93: HB2 ASP 30 + H ASP 32 OK 93 99 100 93 2.4-3.5 1.8/10824=61...(4) HE3 LYS 36 - H ASP 32 far 0 60 0 - 7.1-10.1 HB3 TYR 27 - H ASP 32 far 0 92 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 8088 from nnoeabs.peaks (2.08, 8.26, 125.08 ppm; 5.72 A increased from 5.08 A): 1 out of 4 assignments used, quality = 0.85: HA ARG 35 + H ASP 32 OK 85 85 100 100 5.3-6.2 2.8/11626=91...(8) HG2 PRO 33 - H ASP 32 far 0 76 0 - 6.7-6.7 HG3 PRO 33 - H ASP 32 far 0 96 0 - 7.0-7.1 HB3 LYS 36 - H ASP 32 far 0 93 0 - 7.0-8.9 Violated in 2 structures by 0.04 A. Peak 8091 from nnoeabs.peaks (1.43, 8.26, 125.08 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.76: HB2 ARG 35 + H ASP 32 OK 76 76 100 100 2.8-4.6 3.6/11626=96...(10) HG2 LYS 36 - H ASP 32 far 5 90 5 - 6.2-9.2 HG2 LYS 24 - H ASP 32 far 0 90 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 8092 from nnoeabs.peaks (2.71, 8.89, 117.43 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.83: HB2 ASP 32 + H LYS 34 OK 83 83 100 100 2.1-3.9 3.0/10798=83...(13) HB2 PHE 38 - H LYS 34 far 0 92 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 8093 from nnoeabs.peaks (2.91, 8.89, 117.43 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.90: HB3 ASP 32 + H LYS 34 OK 85 85 100 100 2.1-3.9 3.0/10798=69...(13) HD2 ARG 35 + H LYS 34 OK 33 100 45 73 3.2-7.6 3.8/10797=48...(4) Violated in 0 structures by 0.00 A. Peak 8094 from nnoeabs.peaks (7.21, 8.89, 117.43 ppm; 4.33 A increased from 3.85 A): 2 out of 3 assignments used, quality = 0.76: H LYS 36 + H LYS 34 OK 69 71 100 97 3.4-4.3 4.6/6174=57, 10775=45...(10) H GLU 37 + H LYS 34 OK 22 100 25 88 4.6-5.1 6214/6174=44...(7) QD TYR 27 - H LYS 34 far 0 96 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 8095 from nnoeabs.peaks (6.96, 8.89, 117.43 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - H LYS 34 far 0 99 0 - 7.3-7.5 Violated in 20 structures by 3.26 A. Peak 8105 from nnoeabs.peaks (2.73, 7.21, 115.43 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: HB2 PHE 38 + H GLU 37 OK 99 100 100 99 4.3-4.4 3.2/6231=90...(7) HB3 ASP 40 + H GLU 37 OK 80 81 100 100 4.8-5.5 ~757=57, ~877=55...(19) Violated in 0 structures by 0.00 A. Peak 8106 from nnoeabs.peaks (3.32, 7.21, 115.43 ppm; 5.99 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 38 + H GLU 37 OK 100 100 100 100 5.0-5.2 3.2/6231=100...(5) Violated in 0 structures by 0.00 A. Peak 8107 from nnoeabs.peaks (6.82, 7.87, 118.84 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 67 + H PHE 38 OK 92 100 100 92 3.9-4.5 8108/3.2=47, ~8109=33...(10) Violated in 0 structures by 0.00 A. Peak 8135 from nnoeabs.peaks (7.20, 8.57, 116.81 ppm; 6.13 A): 3 out of 6 assignments used, quality = 1.00: QD TYR 27 + H ASP 40 OK 97 100 100 97 5.0-6.4 2.2/8137=60, ~10816=49...(9) H LYS 36 + H ASP 40 OK 92 96 100 96 5.5-5.9 10773/6250=60...(8) H GLU 37 + H ASP 40 OK 92 92 100 100 4.6-4.9 3.6/6250=83...(20) HE3 TRP 88 - H LEU 72 far 0 68 0 - 7.8-8.0 QD PHE 45 - H ASP 40 far 0 81 0 - 9.1-10.1 HE3 TRP 88 - H LYS 85 far 0 84 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8136 from nnoeabs.peaks (6.97, 8.57, 116.81 ppm; 5.32 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 38 + H ASP 40 OK 100 100 100 100 4.7-4.8 6260/6269=85...(14) HD21 ASN 139 - H LYS 85 poor 18 67 40 68 5.1-7.3 9746/3.6=64, 1.7/6274=9 QD PHE 38 - H LEU 72 far 0 68 0 - 8.6-8.9 QD PHE 23 - H ASP 40 far 0 63 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 8137 from nnoeabs.peaks (6.69, 8.57, 116.81 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.98: QE TYR 27 + H ASP 40 OK 96 100 100 96 3.7-5.7 4791/6279=48...(11) HZ PHE 43 + H ASP 40 OK 56 83 100 67 5.1-5.4 8138/2.9=30...(6) QE TYR 70 - H LEU 72 far 0 62 0 - 7.4-8.5 QE TYR 70 - H ASP 40 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 8166 from nnoeabs.peaks (6.27, 8.64, 121.36 ppm; 5.27 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 38 + H LEU 42 OK 89 100 100 89 5.6-5.8 8129/10734=55...(5) QE TYR 119 + H LEU 42 OK 72 73 100 99 3.9-4.5 8164/2.9=78, ~8165=53...(8) Violated in 0 structures by 0.00 A. Peak 8169 from nnoeabs.peaks (4.94, 7.82, 115.84 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8175 from nnoeabs.peaks (3.22, 7.99, 119.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: HG3 MET 46 + H GLN 47 OK 99 99 100 100 2.2-2.9 3.0/6400=100...(19) Violated in 0 structures by 0.00 A. Peak 8176 from nnoeabs.peaks (2.73, 7.99, 119.79 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.99: HB3 MET 46 + H GLN 47 OK 92 92 100 100 3.8-4.2 4.6=100 HB3 PHE 43 + H GLN 47 OK 87 97 100 90 4.8-5.4 3.0/6394=34, ~6375=24...(13) HB2 ASN 54 - H GLN 47 far 0 93 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 8180 from nnoeabs.peaks (1.99, 6.88, 112.07 ppm; 5.23 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 52 - HE22 GLN 47 far 10 99 10 - 4.3-8.5 HB VAL 63 - HE21 GLN 25 far 3 58 5 - 4.1-8.7 QE MET 11 - HE21 GLN 25 far 0 57 0 - 7.9-14.6 QE MET 59 - HE21 GLN 25 far 0 57 0 - 9.4-11.6 Violated in 17 structures by 0.97 A. Peak 8181 from nnoeabs.peaks (1.92, 6.88, 112.07 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.52: HB3 PRO 52 + HE22 GLN 47 OK 40 84 85 56 5.2-7.7 ~6604=25, ~8182=18...(4) HG2 PRO 52 + HE22 GLN 47 OK 21 82 45 56 6.0-9.6 ~8182=25, ~6604=24...(4) HB2 GLN 62 - HE21 GLN 25 poor 19 56 55 61 4.7-9.3 8342/9836=37, 11516=29...(4) HG3 PRO 12 - HE21 GLN 25 far 3 58 5 - 6.0-20.1 HG2 PRO 12 - HE21 GLN 25 far 3 56 5 - 7.2-18.4 HB2 LYS 24 - HE21 GLN 25 far 0 45 0 - 8.0-10.2 QE MET 68 - HE21 GLN 25 far 0 53 0 - 8.1-11.1 HB2 MET 59 - HE21 GLN 25 far 0 59 0 - 8.3-13.0 Violated in 3 structures by 0.07 A. Peak 8182 from nnoeabs.peaks (1.95, 7.49, 112.07 ppm; 6.12 A): 3 out of 13 assignments used, quality = 0.71: HB2 GLN 62 + HE22 GLN 62 OK 42 42 100 100 3.1-4.4 4.6=100 HB3 PRO 52 + HE21 GLN 47 OK 34 93 70 52 3.7-7.6 3267/4.6=29, ~8181=14...(4) HG2 PRO 52 + HE21 GLN 47 OK 25 95 65 40 4.3-9.2 ~8181=28, 2.3/6604=12 HB2 GLN 62 - HE22 GLN 25 poor 10 30 35 - 5.9-9.1 HG2 PRO 12 - HE22 GLN 62 far 4 42 10 - 4.6-15.3 HB ILE 56 - HE22 GLN 25 far 3 51 5 - 5.6-10.9 HG3 PRO 12 - HE22 GLN 62 far 2 37 5 - 4.3-16.8 HG3 PRO 12 - HE22 GLN 25 far 0 26 0 - 7.0-20.8 HB2 LYS 61 - HE22 GLN 62 far 0 68 0 - 7.8-9.5 HG2 PRO 12 - HE22 GLN 25 far 0 30 0 - 8.1-19.3 HB3 PRO 98 - HE22 GLN 62 far 0 70 0 - 8.6-9.8 HB3 MET 11 - HE22 GLN 62 far 0 64 0 - 9.2-17.1 HB ILE 56 - HE22 GLN 62 far 0 69 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8183 from nnoeabs.peaks (1.62, 7.99, 119.79 ppm; 6.60 A increased from 5.86 A): 2 out of 2 assignments used, quality = 0.99: HG3 ARG 49 + H GLN 47 OK 97 98 100 99 3.9-6.9 11505/3.6=93...(8) HG3 LYS 48 + H GLN 47 OK 78 78 100 99 5.1-6.6 4.9/6434=92...(9) Violated in 0 structures by 0.00 A. Peak 8184 from nnoeabs.peaks (1.05, 7.99, 119.79 ppm; 6.43 A increased from 6.06 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 53 + H GLN 47 OK 100 100 100 100 4.6-6.2 10713/3.0=95...(10) Violated in 0 structures by 0.00 A. Peak 8187 from nnoeabs.peaks (3.95, 7.66, 106.82 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.95: HA LYS 48 + H GLY 50 OK 95 100 100 95 3.5-3.8 3.6/6472=64, 3.0/9805=46...(9) Violated in 0 structures by 0.00 A. Peak 8188 from nnoeabs.peaks (3.54, 7.66, 106.82 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 52 + H GLY 50 OK 100 100 100 100 3.5-5.5 8205/6484=90...(15) HB2 PHE 45 - H GLY 50 far 0 73 0 - 8.3-9.6 Violated in 1 structures by 0.01 A. Peak 8189 from nnoeabs.peaks (3.25, 7.66, 106.82 ppm; 5.01 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + H GLY 50 OK 100 100 100 100 3.8-5.0 8206/6484=85...(15) Violated in 3 structures by 0.00 A. Peak 8190 from nnoeabs.peaks (2.42, 7.66, 106.82 ppm; 5.51 A increased from 4.64 A): 3 out of 4 assignments used, quality = 0.98: HG3 GLN 47 + H GLY 50 OK 87 100 100 87 5.1-5.5 4.9/9805=59...(7) HG2 GLN 47 + H GLY 50 OK 71 100 85 84 4.5-6.8 4.9/9805=59...(7) QE MET 46 + H GLY 50 OK 53 99 55 98 5.9-6.9 8217/6484=84...(5) HB3 PRO 118 - H GLY 50 far 0 99 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 8191 from nnoeabs.peaks (1.88, 7.66, 106.82 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.48: HB3 LYS 48 + H GLY 50 OK 28 100 30 93 4.7-5.5 3.0/8187=65, 4.3/6472=58...(8) HB2 LYS 48 + H GLY 50 OK 27 97 30 93 4.8-5.4 3.0/8187=65, 4.3/6472=58...(7) Violated in 20 structures by 0.33 A. Peak 8192 from nnoeabs.peaks (0.97, 7.66, 106.82 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + H GLY 50 OK 98 98 100 100 3.4-4.0 6489/6484=76, 10645=65...(15) Violated in 0 structures by 0.00 A. Peak 8197 from nnoeabs.peaks (3.22, 7.39, 115.67 ppm; 6.32 A): 2 out of 3 assignments used, quality = 1.00: HB3 TYR 117 + H LYS 114 OK 99 100 100 99 3.6-4.7 10256/3.6=85, ~11491=61...(7) HG3 MET 46 + H ARG 49 OK 95 99 100 96 5.6-6.3 4.1/10681=81...(6) HG3 MET 46 - H LYS 114 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8199 from nnoeabs.peaks (8.01, 7.39, 115.67 ppm; 3.94 A increased from 3.71 A): 2 out of 2 assignments used, quality = 1.00: H THR 51 + H ARG 49 OK 100 100 100 100 3.1-3.9 8208=97, 6484/6472=72...(14) H GLN 47 + H ARG 49 OK 67 83 100 81 3.8-4.4 4.6/6453=46...(8) Violated in 0 structures by 0.00 A. Peak 8205 from nnoeabs.peaks (3.53, 8.01, 109.39 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 52 + H THR 51 OK 99 100 100 99 2.5-3.7 1.8/8206=75, 8204=67...(12) HB2 PHE 45 - H THR 51 far 0 85 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 8206 from nnoeabs.peaks (3.26, 8.01, 109.39 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + H THR 51 OK 100 100 100 100 2.8-3.6 1.8/8205=75, 8203=69...(13) Violated in 0 structures by 0.00 A. Peak 8207 from nnoeabs.peaks (3.94, 8.01, 109.39 ppm; 5.59 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.88: HA LYS 48 + H THR 51 OK 88 89 100 99 5.2-5.5 3.6/8208=88...(5) Violated in 0 structures by 0.00 A. Peak 8208 from nnoeabs.peaks (7.39, 8.01, 109.39 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.99: H ARG 49 + H THR 51 OK 99 99 100 100 3.1-3.9 6472/6484=71, 8199=59...(14) Violated in 0 structures by 0.00 A. Peak 8217 from nnoeabs.peaks (2.42, 8.01, 109.39 ppm; 4.60 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.98: QE MET 46 + H THR 51 OK 98 100 100 98 4.4-4.7 10700/6489=67...(12) HG2 GLN 47 - H THR 51 far 0 100 0 - 5.3-7.0 HG3 GLN 47 - H THR 51 far 0 100 0 - 5.8-6.1 HB3 PRO 118 - H THR 51 far 0 100 0 - 7.7-9.1 Violated in 2 structures by 0.01 A. Peak 8218 from nnoeabs.peaks (2.05, 8.01, 109.39 ppm; 5.08 A increased from 4.78 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 52 + H THR 51 OK 100 100 100 100 4.6-5.0 3.0/8205=86, 3.0/8206=86...(7) HD2 ARG 49 + H THR 51 OK 26 87 30 100 4.6-6.1 3.0/8222=86, 3.0/8221=79...(8) Violated in 0 structures by 0.00 A. Peak 8219 from nnoeabs.peaks (1.93, 8.01, 109.39 ppm; 5.63 A increased from 5.00 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 52 + H THR 51 OK 99 99 100 100 5.8-6.1 3.0/8205=95, 3.0/8206=94...(5) HG2 PRO 52 + H THR 51 OK 98 98 100 100 4.8-5.5 2.3/8205=99, 2.3/8206=99...(7) HB2 PRO 118 - H THR 51 far 0 99 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 8220 from nnoeabs.peaks (1.75, 8.01, 109.39 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: HB2 ARG 49 + H THR 51 OK 100 100 100 100 3.4-4.5 3.0/8222=72, 3.0/8221=64...(13) Violated in 4 structures by 0.01 A. Peak 8221 from nnoeabs.peaks (1.62, 8.01, 109.39 ppm; 4.39 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.98: HG3 ARG 49 + H THR 51 OK 98 98 100 100 3.1-4.5 1.8/8222=88...(14) HG3 LYS 48 - H THR 51 far 0 78 0 - 5.8-8.3 HB2 LYS 114 - H THR 51 far 0 65 0 - 9.0-11.0 Violated in 3 structures by 0.00 A. Peak 8222 from nnoeabs.peaks (1.36, 8.01, 109.39 ppm; 3.94 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.81: HG2 ARG 49 + H THR 51 OK 81 83 100 98 2.7-4.0 1.8/8221=63, 3.0/8220=50...(12) HB3 ARG 49 - H THR 51 far 0 78 0 - 4.9-5.4 Violated in 1 structures by 0.00 A. Peak 8244 from nnoeabs.peaks (2.74, 8.69, 121.53 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.88: HB3 PHE 43 + H VAL 53 OK 77 100 100 77 2.9-4.2 10928/3.6=33...(6) HB3 MET 46 + H VAL 53 OK 51 81 70 90 4.6-6.1 4.2/10687=57...(7) HB2 ASN 54 - H VAL 53 far 0 99 0 - 6.0-7.4 HE2 LYS 114 - H VAL 53 far 0 89 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 8296 from nnoeabs.peaks (7.74, 8.97, 125.89 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: H GLN 62 + H MET 59 OK 94 97 100 98 3.5-3.8 8337/1568=71, 8338=49...(12) Violated in 0 structures by 0.00 A. Peak 8297 from nnoeabs.peaks (0.88, 8.97, 125.89 ppm; 5.05 A): 5 out of 7 assignments used, quality = 1.00: QD1 LEU 97 + H MET 59 OK 92 100 100 92 4.2-5.1 9129/6.2=46...(13) QG2 ILE 56 + H MET 59 OK 77 87 100 89 4.3-5.0 10135/1592=61...(8) QG1 VAL 63 + H MET 59 OK 76 76 100 100 5.1-5.4 8272/1568=81...(15) QD1 ILE 101 + H MET 59 OK 58 100 60 97 4.9-6.1 ~10140=42, 10540/4.5=37...(16) QD1 LEU 64 + H MET 59 OK 38 73 70 75 5.0-5.9 2.1/11022=41...(8) QG2 ILE 101 - H MET 59 far 5 100 5 - 5.6-6.5 QG1 VAL 53 - H MET 59 far 0 78 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 8298 from nnoeabs.peaks (4.03, 8.97, 125.89 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 63 + H MET 59 OK 99 99 100 100 2.9-3.3 8364/1552=72...(14) HB THR 107 - H MET 59 far 0 90 0 - 6.9-8.1 HA GLN 25 - H MET 59 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 8314 from nnoeabs.peaks (4.56, 8.42, 109.22 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HA MET 59 + H LYS 61 OK 100 100 100 100 3.4-3.8 8293/8295=79...(11) HA LEU 97 - H LYS 61 far 0 99 0 - 7.3-7.8 HA PRO 98 - H LYS 61 far 0 96 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8321 from nnoeabs.peaks (0.88, 8.42, 109.22 ppm; 6.52 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 101 + H LYS 61 OK 98 98 100 100 5.3-6.0 8319/3.7=100...(10) QD1 LEU 97 + H LYS 61 OK 98 100 100 98 6.6-7.0 11585/3.7=96...(7) QG2 ILE 101 + H LYS 61 OK 97 99 100 97 5.3-5.9 10140/8314=81...(7) QG2 ILE 56 - H LYS 61 far 0 97 0 - 7.8-8.6 QD1 LEU 64 - H LYS 61 far 0 89 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 8322 from nnoeabs.peaks (0.57, 8.42, 109.22 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + H LYS 61 OK 100 100 100 100 2.6-2.9 8295=99, 8279/3.0=59...(21) QD1 ILE 58 - H LYS 61 far 0 92 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 8329 from nnoeabs.peaks (2.29, 8.42, 109.22 ppm; 6.32 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 62 + H LYS 61 OK 95 100 100 95 4.6-4.8 9852/3.7=46, 6588/3.3=45...(9) HG3 GLN 62 + H LYS 61 OK 93 100 100 93 5.5-5.9 6588/3.3=45, 9852/3.7=45...(8) Violated in 0 structures by 0.00 A. Peak 8337 from nnoeabs.peaks (0.57, 7.73, 119.01 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + H GLN 62 OK 100 100 100 100 2.3-2.6 8294=97, 8295/3.3=56...(19) QD1 ILE 58 - H GLN 62 far 4 87 5 - 4.2-4.5 QD1 ILE 56 - H GLN 62 far 0 81 0 - 8.7-9.0 QD1 LEU 66 - H GLN 62 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 8338 from nnoeabs.peaks (9.00, 7.73, 119.01 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.67: H MET 59 + H GLN 62 OK 67 68 100 98 3.5-3.8 4.3/8294=66, 8296=53...(12) Violated in 0 structures by 0.00 A. Peak 8339 from nnoeabs.peaks (0.88, 6.86, 111.72 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.27: QD2 LEU 97 + HE21 GLN 62 OK 27 60 100 44 3.6-4.9 9112=44 QD1 LEU 97 - HE21 GLN 62 far 0 100 0 - 6.2-7.4 QD1 ILE 101 - HE21 GLN 62 far 0 97 0 - 6.7-7.3 QD1 LEU 64 - HE21 GLN 62 far 0 90 0 - 7.1-8.2 QG2 ILE 56 - HE21 GLN 62 far 0 97 0 - 7.8-8.9 QG2 ILE 56 - HD22 ASN 54 far 0 44 0 - 8.8-11.6 QG2 ILE 101 - HE21 GLN 62 far 0 99 0 - 9.6-10.2 Violated in 1 structures by 0.01 A. Peak 8340 from nnoeabs.peaks (0.92, 7.47, 111.72 ppm; 4.41 A increased from 4.15 A): 1 out of 5 assignments used, quality = 0.73: QG1 VAL 63 + HE22 GLN 62 OK 73 93 100 78 4.0-4.3 8343/4.6=47, 8344/3.5=36...(5) QD2 LEU 29 - HE22 GLN 62 far 10 99 10 - 4.9-5.8 QG2 VAL 63 - HE22 GLN 62 far 5 99 5 - 5.0-5.6 HB2 LEU 64 - HE22 GLN 62 far 0 100 0 - 7.1-7.9 QG1 VAL 53 - HE21 GLN 47 far 0 59 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 8341 from nnoeabs.peaks (0.91, 7.73, 119.01 ppm; 5.98 A): 4 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + H GLN 62 OK 100 100 100 100 5.3-5.4 8343/4.0=85...(12) QG2 VAL 63 + H GLN 62 OK 80 89 100 91 6.3-6.5 8351/10578=62...(5) QD1 ILE 101 + H GLN 62 OK 60 73 100 82 5.4-5.9 8319/8315=43...(8) QD1 LEU 97 + H GLN 62 OK 29 60 100 49 5.9-6.5 11585/8315=31...(5) QG2 ILE 101 - H GLN 62 poor 16 65 25 - 6.4-6.9 HB2 LEU 64 - H GLN 62 far 0 98 0 - 6.7-7.3 QD2 LEU 29 - H GLN 62 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 8365 from nnoeabs.peaks (4.44, 8.29, 127.59 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 58 + H LEU 64 OK 99 99 100 100 2.9-3.2 11448=98, 8364/3.6=87...(10) Violated in 0 structures by 0.00 A. Peak 8379 from nnoeabs.peaks (1.19, 7.64, 123.68 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 26 + H LEU 66 OK 95 96 100 100 2.4-3.2 10875=78, 2.1/11443=57...(19) HG12 ILE 56 - H LEU 66 far 0 97 0 - 5.1-7.9 QD1 LEU 69 - H LEU 66 far 0 71 0 - 5.4-5.7 HG13 ILE 56 - H LEU 66 far 0 98 0 - 5.8-7.3 QG2 THR 107 - H LEU 66 far 0 60 0 - 8.2-9.4 HB3 LEU 108 - H LEU 66 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 8380 from nnoeabs.peaks (0.90, 7.64, 123.68 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.83: QD2 LEU 29 + H LEU 66 OK 83 85 100 98 3.4-4.1 2.1/11442=76...(11) HB2 LEU 64 - H LEU 66 far 0 76 0 - 5.6-6.4 QG1 VAL 63 - H LEU 66 far 0 97 0 - 6.2-6.7 QG1 VAL 53 - H LEU 66 far 0 97 0 - 6.3-7.1 QD1 LEU 97 - H LEU 66 far 0 92 0 - 6.7-7.6 HB3 LEU 42 - H LEU 66 far 0 65 0 - 7.7-8.6 QD1 ILE 101 - H LEU 66 far 0 97 0 - 9.7-10.8 Violated in 1 structures by 0.01 A. Peak 8389 from nnoeabs.peaks (1.77, 9.19, 124.99 ppm; 5.61 A): 2 out of 6 assignments used, quality = 0.94: HG LEU 95 + H ASP 65 OK 89 89 100 100 4.7-5.1 2.1/9931=99...(8) HB3 MET 59 + H ASP 65 OK 50 100 65 76 4.9-7.5 10988/4.4=56...(6) HG2 PRO 57 - H ASP 65 far 0 99 0 - 7.6-8.2 HB3 ARG 35 - H ASP 65 far 0 99 0 - 9.3-11.7 HG LEU 39 - H ASP 65 far 0 100 0 - 9.3-9.8 HG LEU 72 - H ASP 65 far 0 98 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 8397 from nnoeabs.peaks (6.26, 7.29, 113.07 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 38 + H PHE 67 OK 98 98 100 100 3.4-3.9 2.2/9867=84...(17) QE TYR 119 - H PHE 67 far 0 87 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 8398 from nnoeabs.peaks (4.36, 7.29, 113.07 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 65 + H PHE 67 OK 99 100 100 99 3.6-4.0 6634/6646=61...(16) Violated in 0 structures by 0.00 A. Peak 8401 from nnoeabs.peaks (2.44, 7.29, 113.07 ppm; 6.26 A): 2 out of 3 assignments used, quality = 0.97: HG2 MET 68 + H PHE 67 OK 90 90 100 100 4.9-5.2 4.4/6659=96...(18) HB2 ASP 65 + H PHE 67 OK 68 68 100 100 3.9-5.5 3.0/8398=98, 4.6/6646=87...(11) QE MET 46 - H PHE 67 far 0 60 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8406 from nnoeabs.peaks (0.03, 7.29, 113.07 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 39 + H PHE 67 OK 93 93 100 100 2.6-3.2 2.1/6652=100...(21) Violated in 0 structures by 0.00 A. Peak 8407 from nnoeabs.peaks (0.97, 7.29, 113.07 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + H PHE 67 OK 98 98 100 100 1.9-2.5 11442/6646=50...(28) QD1 LEU 116 + H PHE 67 OK 79 85 95 98 4.0-5.0 9372/3.6=39...(20) HG3 ARG 35 - H PHE 67 far 0 97 0 - 4.9-8.3 HB2 LEU 39 - H PHE 67 far 0 97 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 8408 from nnoeabs.peaks (1.19, 7.29, 113.07 ppm; 3.93 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 26 + H PHE 67 OK 95 96 100 100 3.3-3.9 10876=75, 2.1/11233=66...(18) QD1 LEU 69 - H PHE 67 far 0 71 0 - 6.0-6.2 HG12 ILE 56 - H PHE 67 far 0 97 0 - 7.1-9.9 HG13 ILE 56 - H PHE 67 far 0 98 0 - 7.9-9.3 Violated in 2 structures by 0.00 A. Peak 8409 from nnoeabs.peaks (1.91, 7.29, 113.07 ppm; 6.15 A increased from 5.47 A): 2 out of 3 assignments used, quality = 1.00: QE MET 68 + H PHE 67 OK 100 100 100 100 6.5-6.6 1991/6659=96...(14) HB3 LEU 69 + H PHE 67 OK 100 100 100 100 5.8-6.2 1881/3.6=92, 4.0/6660=86...(9) HB3 GLN 111 - H PHE 67 far 0 98 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 8440 from nnoeabs.peaks (1.40, 7.07, 117.96 ppm; 6.59 A): 2 out of 4 assignments used, quality = 0.90: HB2 LEU 69 + H MET 68 OK 87 87 100 100 4.4-4.5 4.0/6677=99, 3.2/8441=91...(12) HB2 ARG 35 + H MET 68 OK 26 100 30 85 5.4-8.2 3.0/9801=68, 11167=29...(4) HG LEU 116 - H MET 68 far 0 100 0 - 7.5-8.5 HB3 LEU 39 - H MET 68 far 0 71 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 8441 from nnoeabs.peaks (1.17, 7.07, 117.96 ppm; 5.24 A increased from 4.65 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 69 + H MET 68 OK 99 99 100 100 4.9-5.1 6694/6677=84...(18) QD1 LEU 26 - H MET 68 far 5 100 5 - 5.6-6.2 HB2 LEU 72 - H MET 68 far 0 99 0 - 8.5-8.7 QG2 THR 92 - H MET 68 far 0 83 0 - 8.6-9.0 HG12 ILE 56 - H MET 68 far 0 65 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 8442 from nnoeabs.peaks (0.97, 7.07, 117.96 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 29 + H MET 68 OK 93 95 100 98 2.1-3.0 9779/6673=57...(14) QD1 LEU 116 + H MET 68 OK 69 92 80 94 4.7-5.6 10221/6677=42...(12) HG3 ARG 35 - H MET 68 far 14 93 15 - 4.8-8.9 HB2 LEU 39 - H MET 68 far 0 99 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 8443 from nnoeabs.peaks (0.78, 7.07, 117.96 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 95 + H MET 68 OK 100 100 100 100 3.5-3.7 8466/6677=61...(17) QD2 LEU 72 - H MET 68 far 0 83 0 - 5.3-5.7 QG2 VAL 73 - H MET 68 far 0 68 0 - 7.1-7.3 QD1 LEU 72 - H MET 68 far 0 73 0 - 7.9-8.1 QG2 THR 74 - H MET 68 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 8448 from nnoeabs.peaks (3.05, 8.63, 118.02 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 65 + H LEU 69 OK 99 100 100 99 3.6-4.8 8384/8466=72...(10) HB2 PHE 67 - H LEU 69 poor 20 100 20 - 5.7-6.0 HB3 ASP 30 - H LEU 69 far 0 81 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 8466 from nnoeabs.peaks (0.78, 8.63, 118.02 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 95 + H LEU 69 OK 100 100 100 100 2.6-2.7 9930=67, 8443/6677=37...(20) QD2 LEU 72 - H LEU 69 far 0 92 0 - 4.7-5.1 QG2 VAL 73 - H LEU 69 far 0 81 0 - 4.9-5.1 QD1 LEU 72 - H LEU 69 far 0 85 0 - 7.1-7.3 QG2 THR 74 - H LEU 69 far 0 99 0 - 7.2-7.4 QD1 LEU 79 - H LEU 69 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 8467 from nnoeabs.peaks (0.58, 8.63, 118.02 ppm; 4.92 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 66 + H LEU 69 OK 98 98 100 100 4.6-4.9 8478/2044=76...(11) QG1 VAL 71 - H LEU 69 far 0 100 0 - 6.1-6.2 QD1 ILE 56 - H LEU 69 far 0 96 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 8481 from nnoeabs.peaks (0.76, 7.49, 118.24 ppm; 4.37 A increased from 4.12 A): 2 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + H TYR 70 OK 99 99 100 100 4.2-4.4 8574/2.9=59...(17) QD2 LEU 95 + H TYR 70 OK 59 93 65 97 4.9-5.1 8466/6703=64...(14) QG2 THR 74 - H TYR 70 far 4 83 5 - 5.0-5.3 QD2 LEU 72 - H TYR 70 far 0 100 0 - 5.7-6.1 QD1 LEU 79 - H TYR 70 far 0 87 0 - 7.0-7.7 QD1 LEU 72 - H TYR 70 far 0 99 0 - 7.6-7.7 QD1 LEU 108 - H TYR 70 far 0 89 0 - 7.9-8.4 QD2 LEU 126 - H TYR 70 far 0 65 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8482 from nnoeabs.peaks (0.58, 7.49, 118.24 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 66 + H TYR 70 OK 100 100 100 100 4.4-4.9 9906=80, 9393/9399=72...(15) QG1 VAL 71 - H TYR 70 far 0 100 0 - 5.9-6.0 QD1 ILE 56 - H TYR 70 far 0 83 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 8483 from nnoeabs.peaks (0.24, 7.49, 118.24 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + H TYR 70 OK 100 100 100 100 4.1-4.2 8522=100, 2092/6722=78...(17) Violated in 4 structures by 0.00 A. Peak 8488 from nnoeabs.peaks (6.93, 7.49, 118.24 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + H TYR 70 OK 100 100 100 100 3.7-4.1 8491/2.9=83...(13) Violated in 0 structures by 0.00 A. Peak 8489 from nnoeabs.peaks (6.79, 7.49, 118.24 ppm; 5.62 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 112 + H TYR 70 OK 99 99 100 100 2.7-3.6 2.2/8488=81, 8492/2.9=73...(14) H LYS 76 - H TYR 70 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 8490 from nnoeabs.peaks (6.27, 7.49, 118.24 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 38 + H TYR 70 OK 97 100 100 97 4.3-4.5 8396/6700=67...(7) QE TYR 119 - H TYR 70 far 0 60 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 8493 from nnoeabs.peaks (0.77, 8.30, 122.72 ppm; 4.58 A increased from 3.85 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 72 + H VAL 71 OK 100 100 100 100 4.2-4.4 2141/6732=81...(22) QG2 VAL 73 + H VAL 71 OK 97 97 100 99 4.8-5.0 2179/6755=61...(12) QD2 LEU 95 + H VAL 71 OK 89 96 100 93 5.0-5.2 8466/6720=59...(12) QG2 THR 74 + H VAL 71 OK 86 87 100 99 4.5-4.7 8496/2.9=72, 8480/3.6=49...(17) QD1 LEU 72 - H VAL 71 far 0 99 0 - 5.9-6.1 QD1 LEU 79 - H VAL 71 far 0 90 0 - 8.2-8.9 QD1 LEU 108 - H VAL 71 far 0 85 0 - 8.6-9.1 QD2 LEU 126 - H VAL 71 far 0 71 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 8494 from nnoeabs.peaks (0.99, 8.30, 122.72 ppm; 4.62 A increased from 4.11 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + H VAL 71 OK 100 100 100 100 4.0-4.5 8479/3.6=69...(13) QD2 LEU 116 - H VAL 71 far 4 83 5 - 5.2-6.0 QD1 LEU 29 - H VAL 71 far 0 65 0 - 6.1-7.0 QD2 LEU 69 - H VAL 71 far 0 81 0 - 6.2-6.3 HG3 ARG 35 - H VAL 71 far 0 63 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 8495 from nnoeabs.peaks (1.80, 8.30, 122.72 ppm; 4.80 A increased from 3.84 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 72 + H VAL 71 OK 99 99 100 100 4.5-4.6 3.4/6732=83...(23) HB3 MET 68 - H VAL 71 far 4 76 5 - 5.4-5.5 HG LEU 72 - H VAL 71 far 0 90 0 - 6.7-6.9 HG LEU 39 - H VAL 71 far 0 63 0 - 8.1-8.6 HB2 ARG 124 - H VAL 71 far 0 100 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 8526 from nnoeabs.peaks (6.80, 8.30, 122.72 ppm; 5.78 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 67 + H VAL 71 OK 87 87 100 100 4.2-5.2 8524/2092=96...(7) QE TYR 112 + H VAL 71 OK 82 83 100 100 4.3-4.7 9397/8494=75...(11) H LYS 76 - H VAL 71 far 0 96 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 8530 from nnoeabs.peaks (0.33, 8.57, 117.31 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 91 + H LEU 72 OK 100 100 100 100 4.1-4.3 9002=91, 8577/3.0=80...(29) QD2 LEU 42 - H ASP 40 far 3 51 5 - 5.2-5.7 QD2 LEU 42 - H LEU 72 far 0 85 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8531 from nnoeabs.peaks (0.94, 8.57, 117.31 ppm; 4.75 A): 1 out of 9 assignments used, quality = 0.97: QG2 ILE 91 + H LEU 72 OK 97 97 100 100 3.3-3.4 8580/3.0=72...(38) HG3 ARG 35 - H ASP 40 far 0 43 0 - 6.2-8.9 QD1 LEU 29 - H ASP 40 far 0 41 0 - 6.5-6.8 QD1 LEU 29 - H LEU 72 far 0 71 0 - 7.3-8.2 QD2 LEU 29 - H ASP 40 far 0 46 0 - 8.1-8.7 HB2 LEU 108 - H LEU 72 far 0 99 0 - 8.6-9.1 QD2 LEU 29 - H LEU 72 far 0 78 0 - 9.1-9.5 QG2 VAL 63 - H ASP 40 far 0 63 0 - 9.1-9.9 HG3 ARG 35 - H LEU 72 far 0 73 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 8533 from nnoeabs.peaks (2.14, 8.57, 117.31 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.98: HB2 GLU 75 + H LEU 72 OK 87 87 100 100 4.7-5.0 2113/2.9=73, ~2216=61...(22) HB VAL 73 + H LEU 72 OK 83 83 100 100 4.7-4.8 2.1/9925=85, ~2179=65...(26) HG LEU 29 - H ASP 40 far 0 53 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 8547 from nnoeabs.peaks (6.81, 8.00, 116.53 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.82: QE TYR 112 + H VAL 73 OK 61 65 100 94 3.7-4.3 8550/6765=45...(12) H LYS 76 + H VAL 73 OK 54 85 65 98 4.7-5.0 6802/3.0=48...(9) QD PHE 67 - H VAL 73 far 0 97 0 - 7.7-8.5 HZ2 TRP 88 - H VAL 73 far 0 93 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8548 from nnoeabs.peaks (6.90, 8.00, 116.53 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 8572 from nnoeabs.peaks (4.17, 8.00, 116.53 ppm; 4.40 A increased from 4.14 A): 1 out of 5 assignments used, quality = 1.00: HG1 THR 74 + H VAL 73 OK 100 100 100 100 4.1-4.4 8610/3.2=85...(16) HA TRP 88 - H VAL 73 far 0 100 0 - 6.8-7.0 HA LYS 76 - H VAL 73 far 0 87 0 - 7.2-7.6 HA PHE 67 - H VAL 73 far 0 73 0 - 8.1-8.4 HA GLU 120 - H VAL 73 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 8577 from nnoeabs.peaks (0.33, 8.00, 116.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + H VAL 73 OK 100 100 100 100 2.6-2.8 8996=97, 8593/2179=68...(25) QD2 LEU 42 - H VAL 73 far 0 87 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8578 from nnoeabs.peaks (0.44, 8.00, 116.53 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.89: QG2 VAL 82 + H VAL 73 OK 89 89 100 100 4.1-4.3 8594/2179=83, 10001=83...(16) Violated in 0 structures by 0.00 A. Peak 8579 from nnoeabs.peaks (0.61, 8.00, 116.53 ppm; 4.88 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 126 - H VAL 73 far 0 76 0 - 6.2-6.7 QD2 LEU 79 - H VAL 73 far 0 100 0 - 7.7-8.2 QD2 LEU 64 - H VAL 73 far 0 89 0 - 8.2-8.6 QD1 LEU 132 - H VAL 73 far 0 65 0 - 9.8-10.1 Violated in 20 structures by 1.05 A. Peak 8580 from nnoeabs.peaks (0.95, 8.00, 116.53 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.83: QG2 ILE 91 + H VAL 73 OK 83 83 100 100 2.0-2.5 3.3/8577=62...(27) HB2 LEU 108 - H VAL 73 far 0 87 0 - 6.8-7.7 QD1 LEU 29 - H VAL 73 far 0 92 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 8581 from nnoeabs.peaks (1.05, 8.00, 116.53 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 91 + H VAL 73 OK 100 100 100 100 4.2-4.6 2.1/8577=90, 3.2/8580=69...(19) HB2 LEU 116 - H VAL 73 far 0 98 0 - 7.1-7.9 Violated in 1 structures by 0.00 A. Peak 8601 from nnoeabs.peaks (0.60, 8.22, 110.83 ppm; 5.16 A increased from 4.58 A): 1 out of 5 assignments used, quality = 0.76: QG1 VAL 71 + H THR 74 OK 76 76 100 100 4.8-5.0 3.2/6772=84...(11) QD2 LEU 79 - H THR 74 far 0 93 0 - 7.5-8.0 QD1 LEU 66 - H THR 74 far 0 60 0 - 8.8-9.4 QD1 LEU 132 - H THR 74 far 0 87 0 - 9.6-9.9 QD2 LEU 64 - H THR 74 far 0 68 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8602 from nnoeabs.peaks (0.22, 8.22, 110.83 ppm; 5.52 A increased from 4.65 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 71 + H THR 74 OK 92 92 100 100 5.3-5.5 3.2/6772=90, 2.1/8601=86...(9) Violated in 0 structures by 0.00 A. Peak 8610 from nnoeabs.peaks (4.17, 8.22, 110.83 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.96: * HG1 THR 74 + H THR 74 OK 96 100 100 96 1.9-2.2 3.0/2196=42...(20) HA LYS 76 - H THR 74 far 0 83 0 - 6.8-6.9 HA GLU 120 - H THR 74 far 0 98 0 - 6.9-8.1 HA PHE 67 - H THR 74 far 0 78 0 - 8.7-8.9 HA TRP 88 - H THR 74 far 0 100 0 - 8.9-9.1 HA LEU 126 - H THR 74 far 0 76 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8622 from nnoeabs.peaks (7.38, 8.41, 125.14 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.88: H GLY 77 + H GLU 75 OK 88 89 100 99 3.9-4.0 6822/6799=67...(13) Violated in 0 structures by 0.00 A. Peak 8623 from nnoeabs.peaks (0.60, 8.41, 125.14 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.83: QG1 VAL 71 + H GLU 75 OK 83 83 100 100 4.2-4.3 3.2/6786=61...(14) QD2 LEU 79 - H GLU 75 far 0 89 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8625 from nnoeabs.peaks (1.17, 8.41, 125.14 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 76 + H GLU 75 OK 100 100 100 100 3.8-4.3 6814/6799=91...(14) HB2 LEU 72 + H GLU 75 OK 100 100 100 100 4.9-5.2 3.0/6787=87...(12) QD1 LEU 69 - H GLU 75 far 0 100 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 8626 from nnoeabs.peaks (1.52, 8.41, 125.14 ppm; 5.28 A increased from 4.69 A): 2 out of 3 assignments used, quality = 0.97: HD2 LYS 76 + H GLU 75 OK 92 93 100 99 4.8-5.4 2295/6799=77...(6) HG3 LYS 76 + H GLU 75 OK 58 97 60 100 5.3-6.0 2284/6799=85...(8) HG3 LYS 85 - H GLU 75 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8627 from nnoeabs.peaks (1.85, 8.41, 125.14 ppm; 5.06 A increased from 4.50 A): 1 out of 3 assignments used, quality = 0.96: HB3 LYS 76 + H GLU 75 OK 96 97 100 99 4.7-5.1 6813/6799=85...(9) HB3 LEU 126 - H GLU 75 far 0 99 0 - 7.9-8.6 HG LEU 69 - H GLU 75 far 0 95 0 - 8.6-9.0 Violated in 1 structures by 0.00 A. Peak 8628 from nnoeabs.peaks (4.18, 8.41, 125.14 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.96: HG1 THR 74 + H GLU 75 OK 96 98 100 98 2.3-3.0 8610/6790=55...(15) HA LYS 76 - H GLU 75 far 0 65 0 - 5.2-5.2 HA GLU 120 - H GLU 75 far 0 90 0 - 8.8-9.8 HA TRP 88 - H GLU 75 far 0 98 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8648 from nnoeabs.peaks (0.74, 6.79, 115.56 ppm; 4.57 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.91: QD1 LEU 72 + H LYS 76 OK 91 92 100 99 4.3-4.6 8630/6807=61...(12) QG2 VAL 73 - H LYS 76 far 0 95 0 - 5.3-5.4 QD2 LEU 72 - H LYS 76 far 0 85 0 - 6.0-6.4 QD1 LEU 108 - H LYS 76 far 0 100 0 - 8.8-9.4 QD2 LEU 108 - H LYS 76 far 0 96 0 - 9.6-11.1 Violated in 1 structures by 0.00 A. Peak 8649 from nnoeabs.peaks (0.41, 6.79, 115.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 82 + H LYS 76 OK 97 97 100 100 3.7-3.9 8823=95, 11568/2284=55...(24) Violated in 0 structures by 0.00 A. Peak 8650 from nnoeabs.peaks (0.34, 6.79, 115.56 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + H LYS 76 OK 93 93 100 100 3.8-4.0 8994=90, 8582/6802=67...(22) Violated in 0 structures by 0.00 A. Peak 8651 from nnoeabs.peaks (0.14, 6.79, 115.56 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8669 from nnoeabs.peaks (6.80, 8.34, 110.56 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.93: H LYS 76 + H GLY 78 OK 93 96 100 97 3.3-3.4 11722=70, 6820/6834=66...(6) QE TYR 112 - H GLY 78 far 0 83 0 - 6.4-6.9 HZ2 TRP 88 - H GLY 78 far 0 81 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8670 from nnoeabs.peaks (6.93, 8.82, 121.54 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 112 - H LEU 79 far 15 100 15 - 4.7-5.8 Violated in 20 structures by 0.97 A. Peak 8671 from nnoeabs.peaks (6.83, 8.82, 121.54 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: HZ2 TRP 88 - H LEU 79 far 0 100 0 - 6.5-7.2 Violated in 20 structures by 1.88 A. Peak 8672 from nnoeabs.peaks (0.78, 7.36, 102.81 ppm; 4.55 A increased from 4.28 A): 2 out of 7 assignments used, quality = 0.96: QD2 LEU 126 + H GLY 77 OK 92 93 100 99 3.9-4.4 2.1/8673=72, ~10258=41...(13) QG2 THR 74 + H GLY 77 OK 49 99 50 99 5.1-5.3 3.2/8681=74, 2.1/8682=61...(10) QG2 VAL 73 - H GLY 77 far 0 81 0 - 6.1-6.6 QD1 LEU 72 - H GLY 77 far 0 85 0 - 6.4-6.7 QD1 LEU 79 - H GLY 77 far 0 100 0 - 7.6-8.2 QD2 LEU 72 - H GLY 77 far 0 92 0 - 8.0-8.2 QG1 VAL 80 - H GLY 77 far 0 83 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8673 from nnoeabs.peaks (0.65, 7.36, 102.81 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 126 + H GLY 77 OK 95 96 100 100 3.6-4.1 8701/6834=77...(12) QD1 ILE 83 - H GLY 77 far 0 71 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 8674 from nnoeabs.peaks (0.41, 7.36, 102.81 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 82 + H GLY 77 OK 90 90 100 100 4.1-4.6 8649/6822=89...(20) Violated in 0 structures by 0.00 A. Peak 8675 from nnoeabs.peaks (0.11, 7.36, 102.81 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + H GLY 77 OK 100 100 100 100 4.6-5.0 8561/6834=91...(12) Violated in 0 structures by 0.00 A. Peak 8676 from nnoeabs.peaks (1.97, 7.36, 102.81 ppm; 5.70 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 75 + H GLY 77 OK 100 100 100 100 5.3-5.7 2218/8683=93...(6) HB3 ARG 124 - H GLY 77 far 0 100 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 8677 from nnoeabs.peaks (1.74, 7.36, 102.81 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 81 + H GLY 77 OK 100 100 100 100 4.1-4.6 3.0/8678=40, ~8768=39...(32) HB3 GLU 81 + H GLY 77 OK 93 93 100 100 4.0-4.3 3.0/8678=40, ~8768=39...(33) Violated in 0 structures by 0.00 A. Peak 8678 from nnoeabs.peaks (2.15, 7.36, 102.81 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + H GLY 77 OK 97 97 100 100 4.3-4.7 8768/3.0=80, 8769/3.0=75...(23) HB2 GLU 75 + H GLY 77 OK 51 60 85 99 5.3-5.5 3.0/8683=78, 4.4/6822=74...(7) Violated in 0 structures by 0.00 A. Peak 8679 from nnoeabs.peaks (2.28, 7.36, 102.81 ppm; 6.04 A increased from 5.68 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 81 + H GLY 77 OK 97 97 100 100 5.8-6.1 8773/3.0=93, 8690/3.0=83...(22) HG3 GLU 75 + H GLY 77 OK 95 95 100 100 5.3-5.9 3.9/8683=88...(13) HG2 GLU 120 - H GLY 77 far 0 76 0 - 7.1-10.4 HG3 GLU 90 - H GLY 77 far 0 85 0 - 7.6-9.2 HG2 GLU 90 - H GLY 77 far 0 100 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 8681 from nnoeabs.peaks (3.40, 7.36, 102.81 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA THR 74 + H GLY 77 OK 99 100 100 99 3.2-3.5 8559=66, 8692/6834=65...(12) Violated in 0 structures by 0.00 A. Peak 8682 from nnoeabs.peaks (3.71, 7.36, 102.81 ppm; 5.14 A increased from 4.83 A): 1 out of 2 assignments used, quality = 0.98: HB THR 74 + H GLY 77 OK 98 98 100 100 4.9-5.1 3.0/8681=89...(8) HA ILE 91 - H GLY 77 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 8683 from nnoeabs.peaks (3.98, 7.36, 102.81 ppm; 4.17 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 75 + H GLY 77 OK 96 100 100 96 3.6-4.1 3.6/6822=70...(8) HB3 SER 127 - H GLY 77 far 0 97 0 - 8.3-9.7 HA LEU 69 - H GLY 77 far 0 83 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8691 from nnoeabs.peaks (3.22, 8.34, 110.56 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 124 - H GLY 78 far 0 99 0 - 6.2-8.3 HB2 TYR 112 - H GLY 78 far 0 60 0 - 9.9-10.9 Violated in 20 structures by 2.18 A. Peak 8692 from nnoeabs.peaks (3.40, 8.34, 110.56 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: HA THR 74 + H GLY 78 OK 99 100 100 99 2.3-2.5 8558=71, 8681/6834=42...(19) HB3 TYR 112 - H GLY 78 far 0 93 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 8693 from nnoeabs.peaks (3.72, 8.34, 110.56 ppm; 5.01 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.99: HB THR 74 + H GLY 78 OK 99 99 100 100 4.5-4.8 3.0/8692=93...(17) HA ILE 91 - H GLY 78 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8694 from nnoeabs.peaks (4.18, 8.34, 110.56 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HG1 THR 74 - H GLY 78 far 0 96 0 - 5.4-5.9 HA GLU 120 - H GLY 78 far 0 85 0 - 8.1-9.4 HA TRP 88 - H GLY 78 far 0 96 0 - 8.9-9.3 HA CYS 121 - H GLY 78 far 0 100 0 - 9.5-10.7 HA3 GLY 125 - H GLY 78 far 0 63 0 - 10.0-10.7 Violated in 20 structures by 1.13 A. Peak 8697 from nnoeabs.peaks (1.75, 8.34, 110.56 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.98: HB2 GLU 81 + H GLY 78 OK 92 99 100 93 3.3-3.6 9994/3.6=38...(6) HB3 GLU 81 + H GLY 78 OK 77 85 100 91 3.5-3.8 8677/6834=35...(6) HB ILE 83 - H GLY 78 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 8698 from nnoeabs.peaks (1.49, 8.34, 110.56 ppm; 5.98 A increased from 5.31 A): 1 out of 1 assignment used, quality = 0.68: HG LEU 126 + H GLY 78 OK 68 68 100 100 5.7-6.1 2.1/8701=100, ~10253=81...(20) Violated in 3 structures by 0.01 A. Peak 8700 from nnoeabs.peaks (0.78, 8.34, 110.56 ppm; 4.26 A increased from 3.58 A): 2 out of 8 assignments used, quality = 1.00: QG2 THR 74 + H GLY 78 OK 99 99 100 100 4.2-4.4 3.2/8692=76, 2.1/8693=55...(18) QD2 LEU 126 + H GLY 78 OK 93 93 100 100 3.7-4.3 2.1/8701=82, ~10253=45...(23) QG2 VAL 73 - H GLY 78 far 0 81 0 - 5.4-5.6 QD1 LEU 79 - H GLY 78 far 0 100 0 - 6.3-6.8 QD1 LEU 72 - H GLY 78 far 0 85 0 - 7.1-7.3 QG1 VAL 80 - H GLY 78 far 0 83 0 - 7.4-7.7 QD2 LEU 72 - H GLY 78 far 0 92 0 - 8.4-8.6 QD2 LEU 95 - H GLY 78 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8701 from nnoeabs.peaks (0.65, 8.34, 110.56 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.87: QD1 LEU 126 + H GLY 78 OK 87 87 100 100 2.7-3.2 9497=60, 10253/3.0=52...(23) QD1 ILE 83 - H GLY 78 far 0 85 0 - 7.3-8.1 HB3 LEU 116 - H GLY 78 far 0 76 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8702 from nnoeabs.peaks (0.44, 8.34, 110.56 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + H GLY 78 OK 87 89 100 98 3.4-4.1 9979=74, 8585/8561=57...(10) Violated in 0 structures by 0.00 A. Peak 8703 from nnoeabs.peaks (0.12, 8.34, 110.56 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + H GLY 78 OK 98 98 100 100 3.3-3.6 8561=94, 8570/3.0=53...(13) Violated in 0 structures by 0.00 A. Peak 8713 from nnoeabs.peaks (0.12, 8.82, 121.54 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + H LEU 79 OK 98 98 100 100 2.3-2.7 8562=89, 8715/2.8=51...(12) Violated in 0 structures by 0.00 A. Peak 8775 from nnoeabs.peaks (0.67, 7.33, 120.34 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + H GLU 81 OK 99 99 100 100 4.3-5.1 8742/3.6=88...(13) QD1 LEU 126 - H GLU 81 poor 20 60 100 33 4.9-5.4 10339/8776=23...(3) Violated in 0 structures by 0.00 A. Peak 8776 from nnoeabs.peaks (0.42, 7.33, 120.34 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + H GLU 81 OK 100 100 100 100 4.5-4.7 6896/6881=91...(20) QD2 LEU 132 - H GLU 81 far 0 73 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 8777 from nnoeabs.peaks (1.35, 7.33, 120.34 ppm; 5.21 A increased from 4.90 A): 1 out of 4 assignments used, quality = 0.73: HB VAL 82 + H GLU 81 OK 73 73 100 100 4.9-5.1 2.1/8776=86, 4.0/6881=84...(16) HG2 LYS 85 - H GLU 81 far 4 71 5 - 5.8-6.3 HG LEU 132 - H GLU 81 far 0 57 0 - 8.3-8.6 HD3 LYS 76 - H GLU 81 far 0 100 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 8778 from nnoeabs.peaks (1.57, 7.33, 120.34 ppm; 4.86 A increased from 4.57 A): 1 out of 7 assignments used, quality = 0.81: HB3 LEU 79 + H GLU 81 OK 81 85 100 96 4.7-5.0 ~2363=35, 3.0/6870=34...(15) HB2 LEU 126 - H GLU 81 far 0 100 0 - 5.5-6.1 HB2 LEU 79 - H GLU 81 far 0 65 0 - 5.6-6.0 HD2 LYS 85 - H GLU 81 far 0 100 0 - 5.8-7.3 HD3 LYS 85 - H GLU 81 far 0 99 0 - 6.1-8.0 HG2 ARG 109 - H GLU 81 far 0 99 0 - 7.5-8.7 HG3 ARG 109 - H GLU 81 far 0 97 0 - 8.5-9.6 Violated in 3 structures by 0.02 A. Peak 8792 from nnoeabs.peaks (0.75, 7.63, 118.66 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 79 - H VAL 82 far 0 65 0 - 4.5-4.7 QG2 VAL 73 - H VAL 82 far 0 100 0 - 4.9-5.2 QG2 THR 74 - H VAL 82 far 0 60 0 - 7.0-7.1 QD1 ILE 136 - H VAL 82 far 0 100 0 - 7.4-7.6 QD1 LEU 108 - H VAL 82 far 0 99 0 - 7.7-8.3 QD1 LEU 72 - H VAL 82 far 0 100 0 - 8.3-8.7 QD2 LEU 108 - H VAL 82 far 0 73 0 - 9.3-10.1 QD2 LEU 72 - H VAL 82 far 0 99 0 - 9.7-9.9 Violated in 20 structures by 0.50 A. Peak 8793 from nnoeabs.peaks (0.13, 7.63, 118.66 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 73 + H VAL 82 OK 83 83 100 100 3.7-3.8 8585/6896=60, 9921=49...(22) Violated in 0 structures by 0.00 A. Peak 8817 from nnoeabs.peaks (1.25, 7.63, 118.66 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 87 - H VAL 82 far 0 89 0 - 6.2-7.8 HB2 LEU 132 - H VAL 82 far 0 97 0 - 8.2-8.6 Violated in 20 structures by 2.57 A. Peak 8841 from nnoeabs.peaks (4.25, 6.64, 110.66 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 135 + HD21 ASN 84 OK 99 99 100 100 3.0-4.0 2.1/8848=95, 10445=79...(7) HA LYS 85 - HD21 ASN 84 far 0 57 0 - 6.8-7.9 HA SER 138 - HD21 ASN 84 far 0 97 0 - 8.3-9.2 HA3 GLY 78 - HD21 ASN 84 far 0 68 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8842 from nnoeabs.peaks (4.04, 6.64, 110.66 ppm; 4.51 A increased from 4.25 A): 1 out of 1 assignment used, quality = 0.89: HA GLU 81 + HD21 ASN 84 OK 89 89 100 100 3.3-4.5 8844/1.7=85, 10771=76...(7) Violated in 0 structures by 0.00 A. Peak 8843 from nnoeabs.peaks (4.26, 7.43, 110.66 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 135 + HD22 ASN 84 OK 100 100 100 100 2.5-5.3 2.1/8845=99, 8841/1.7=93...(7) HA SER 138 - HD22 ASN 84 far 0 100 0 - 7.1-10.6 HA3 GLY 78 - HD22 ASN 84 far 0 83 0 - 7.9-11.3 Violated in 2 structures by 0.00 A. Peak 8844 from nnoeabs.peaks (4.04, 7.43, 110.66 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.83: HA GLU 81 + HD22 ASN 84 OK 83 89 95 99 1.8-5.1 8842/1.7=71...(7) Violated in 1 structures by 0.04 A. Peak 8845 from nnoeabs.peaks (1.53, 7.43, 110.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 135 + HD22 ASN 84 OK 100 100 100 100 2.3-3.5 8848/1.7=78, 9658=60...(11) HG3 LYS 85 - HD22 ASN 84 far 0 99 0 - 4.7-6.9 HB3 LEU 79 - HD22 ASN 84 far 0 76 0 - 7.5-9.5 HG3 LYS 76 - HD22 ASN 84 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 8846 from nnoeabs.peaks (1.34, 7.43, 110.66 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.63: HG2 LYS 85 + HD22 ASN 84 OK 63 87 100 72 4.4-6.0 2604/10030=56...(3) Violated in 1 structures by 0.03 A. Peak 8847 from nnoeabs.peaks (0.82, 7.43, 110.66 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.74: QG1 VAL 80 + HD22 ASN 84 OK 74 81 100 92 2.0-3.3 8849/1.7=62, 8766=36...(9) QD2 LEU 126 - HD22 ASN 84 far 0 65 0 - 8.3-11.8 Violated in 1 structures by 0.01 A. Peak 8848 from nnoeabs.peaks (1.52, 6.64, 110.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 135 + HD21 ASN 84 OK 100 100 100 100 1.8-2.6 9659=80, 8845/1.7=65...(9) HG3 LYS 85 - HD21 ASN 84 far 0 100 0 - 5.7-7.3 HB3 LEU 79 - HD21 ASN 84 far 0 60 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8849 from nnoeabs.peaks (0.82, 6.64, 110.66 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.66: QG1 VAL 80 + HD21 ASN 84 OK 66 68 100 96 1.8-2.1 8847/1.7=76, 8765=55...(9) Violated in 0 structures by 0.00 A. Peak 8856 from nnoeabs.peaks (1.54, 8.89, 119.41 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 135 + H ASN 84 OK 92 92 100 100 2.9-3.4 10452=60, 9998/6925=56...(15) HG3 LYS 85 + H ASN 84 OK 86 87 100 99 4.0-4.2 1.8/6926=62, 6962/3.1=48...(17) HD2 LYS 85 - H ASN 84 far 0 60 0 - 5.6-6.5 HG2 ARG 109 - H ASN 84 far 0 71 0 - 6.6-7.2 HB3 LEU 79 - H ASN 84 far 0 96 0 - 7.7-8.2 HG3 LYS 76 - H ASN 84 far 0 97 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8857 from nnoeabs.peaks (0.41, 8.89, 119.41 ppm; 5.46 A increased from 5.14 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 82 + H ASN 84 OK 93 93 100 100 5.2-5.6 3.2/6920=82, 2496/3.2=77...(18) QD2 LEU 132 - H ASN 84 far 0 97 0 - 7.9-8.5 Violated in 1 structures by 0.01 A. Peak 8859 from nnoeabs.peaks (1.79, 7.43, 110.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.71: HB VAL 80 + HD22 ASN 84 OK 71 71 100 100 3.3-6.0 2.1/8847=100, ~8765=100...(4) HD3 LYS 86 - HD22 ASN 84 far 5 99 5 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 8863 from nnoeabs.peaks (2.17, 8.56, 116.66 ppm; 6.31 A): 1 out of 6 assignments used, quality = 1.00: HB3 LYS 86 + H LYS 85 OK 100 100 100 100 5.4-6.3 4.0/6967=99, 3.0/8867=94...(5) HG2 PRO 129 - H CYS 121 poor 11 37 30 - 6.7-8.0 HG LEU 29 - H ASP 40 far 0 67 0 - 7.6-8.5 HB2 MET 113 - H CYS 121 far 0 27 0 - 9.7-11.2 HB2 MET 46 - H CYS 121 far 0 27 0 - 9.9-11.8 HB2 MET 46 - H ASP 40 far 0 65 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 8865 from nnoeabs.peaks (8.13, 8.56, 116.66 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.97: H LEU 87 + H LYS 85 OK 97 97 100 100 3.7-4.2 8908=81, 6988/6967=74...(13) H TYR 115 - H CYS 121 far 0 35 0 - 9.3-11.1 H SER 138 - H LYS 85 far 0 92 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8866 from nnoeabs.peaks (8.89, 7.55, 117.50 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H ASN 84 + H LYS 86 OK 100 100 100 100 3.5-3.7 3.1/6967=87, 2.9/8839=70...(9) Violated in 0 structures by 0.00 A. Peak 8868 from nnoeabs.peaks (1.25, 7.55, 117.50 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 87 - H LYS 86 far 0 81 0 - 6.2-6.4 QB ALA 104 - H LYS 86 far 0 65 0 - 9.8-10.3 Violated in 20 structures by 1.58 A. Peak 8869 from nnoeabs.peaks (0.86, 7.55, 117.50 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 83 + H LYS 86 OK 100 100 100 100 4.6-4.9 3.2/10048=95...(9) QG2 ILE 136 - H LYS 86 far 0 68 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 8870 from nnoeabs.peaks (0.71, 7.55, 117.50 ppm; 4.55 A increased from 3.83 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + H LYS 86 OK 100 100 100 100 3.4-4.7 2801/6988=79...(19) QD1 LEU 87 + H LYS 86 OK 75 100 75 100 3.3-5.4 2809/6988=71...(20) Violated in 0 structures by 0.00 A. Peak 8871 from nnoeabs.peaks (-1.12, 7.55, 117.50 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + H LYS 86 OK 99 100 100 99 3.7-4.3 8877/6988=75...(14) Violated in 0 structures by 0.00 A. Peak 8872 from nnoeabs.peaks (2.78, 7.55, 117.50 ppm; 6.15 A): 1 out of 4 assignments used, quality = 1.00: HB3 ASN 84 + H LYS 86 OK 100 100 100 100 4.6-5.7 3.0/8839=98, 4.7/6967=93...(10) HB3 ASN 139 - H LYS 86 far 0 71 0 - 6.9-7.7 HE3 LYS 76 - H LYS 86 far 0 89 0 - 7.9-10.3 HE2 LYS 76 - H LYS 86 far 0 81 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 8876 from nnoeabs.peaks (0.42, 8.12, 116.88 ppm; 4.16 A increased from 3.91 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + H LEU 87 OK 100 100 100 100 3.8-4.2 8831=97, 2.1/8877=90...(15) Violated in 1 structures by 0.00 A. Peak 8877 from nnoeabs.peaks (-1.12, 8.12, 116.88 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + H LEU 87 OK 99 99 100 100 2.3-2.7 8829=75, 2.4/8887=51...(18) Violated in 0 structures by 0.00 A. Peak 8884 from nnoeabs.peaks (0.39, 7.54, 118.45 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8885 from nnoeabs.peaks (-1.10, 7.54, 118.45 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.88: QG1 VAL 82 + H TRP 88 OK 88 89 100 99 2.0-2.5 9973=66, 8877/7008=50...(21) QG1 VAL 82 - H LEU 95 far 0 54 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 8887 from nnoeabs.peaks (3.00, 8.12, 116.88 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.80: HA VAL 82 + H LEU 87 OK 80 81 100 99 2.5-3.0 2.4/8877=73, 9972=47...(17) Violated in 0 structures by 0.00 A. Peak 8905 from nnoeabs.peaks (4.21, 8.12, 116.88 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.87: HA LYS 85 + H LEU 87 OK 87 87 100 100 4.5-4.9 2.9/6996=100...(11) Violated in 0 structures by 0.00 A. Peak 8908 from nnoeabs.peaks (8.57, 8.12, 116.88 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.97: H LYS 85 + H LEU 87 OK 97 97 100 100 3.7-4.2 8865=91, 6967/6988=80...(13) Violated in 0 structures by 0.00 A. Peak 8912 from nnoeabs.peaks (7.91, 9.54, 128.00 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.95: H ILE 83 + HE1 TRP 88 OK 95 95 100 100 3.9-4.5 2.9/8914=95, 10025=83...(16) HD22 ASN 139 - HE1 TRP 88 far 0 89 0 - 6.1-7.4 H ASN 139 - HE1 TRP 88 far 0 93 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 8913 from nnoeabs.peaks (4.78, 9.54, 128.00 ppm; 5.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 8914 from nnoeabs.peaks (3.67, 9.54, 128.00 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 83 + HE1 TRP 88 OK 100 100 100 100 2.6-3.0 8832=81, 2515/8923=48...(18) Violated in 0 structures by 0.00 A. Peak 8915 from nnoeabs.peaks (3.95, 9.54, 128.00 ppm; 5.85 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 106 + HE1 TRP 88 OK 97 98 100 99 4.5-5.3 9232/10215=68...(8) HA LYS 86 + HE1 TRP 88 OK 88 89 100 99 4.7-5.2 10011/8914=89...(8) HB3 SER 103 - HE1 TRP 88 far 0 95 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8916 from nnoeabs.peaks (3.31, 9.54, 128.00 ppm; 5.42 A increased from 4.33 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + HE1 TRP 88 OK 100 100 100 100 3.3-5.5 3.0/8920=83...(22) HB2 TRP 88 + HE1 TRP 88 OK 100 100 100 100 4.8-5.2 5.3=100 Violated in 0 structures by 0.00 A. Peak 8917 from nnoeabs.peaks (3.09, 9.54, 128.00 ppm; 5.09 A increased from 4.29 A): 3 out of 5 assignments used, quality = 0.99: HA ALA 105 + HE1 TRP 88 OK 81 81 100 100 4.6-5.3 2.1/8922=91, ~9210=72...(15) HB3 TRP 88 + HE1 TRP 88 OK 78 81 100 96 4.8-5.2 5.3=90, 8927/8922=47...(5) HD2 ARG 109 + HE1 TRP 88 OK 71 71 100 100 4.4-5.6 3.0/8920=77, ~10741=45...(19) HE2 LYS 86 - HE1 TRP 88 far 0 73 0 - 7.2-8.2 HE3 LYS 86 - HE1 TRP 88 far 0 71 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 8918 from nnoeabs.peaks (1.93, 9.54, 128.00 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.83: HG13 ILE 83 + HE1 TRP 88 OK 83 83 100 100 2.4-3.8 1.8/8921=84, 2.1/8924=65...(21) HB2 LYS 86 - HE1 TRP 88 far 0 87 0 - 6.6-8.2 HB ILE 136 - HE1 TRP 88 far 0 78 0 - 7.5-8.4 HB2 ARG 89 - HE1 TRP 88 far 0 100 0 - 9.2-11.0 HB2 ARG 140 - HE1 TRP 88 far 0 99 0 - 9.5-11.5 HB3 LEU 69 - HE1 TRP 88 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8919 from nnoeabs.peaks (1.75, 9.54, 128.00 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.98: HB ILE 83 + HE1 TRP 88 OK 95 100 95 100 4.4-5.2 2.1/8923=89, 3.0/8914=81...(22) HB3 ARG 109 + HE1 TRP 88 OK 60 60 100 100 1.9-3.7 2.8/8920=64...(28) HG3 ARG 89 - HE1 TRP 88 far 0 68 0 - 8.3-11.6 HB3 GLU 81 - HE1 TRP 88 far 0 73 0 - 8.5-9.1 HG3 ARG 140 - HE1 TRP 88 far 0 97 0 - 8.5-11.3 HB2 GLU 81 - HE1 TRP 88 far 0 96 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8920 from nnoeabs.peaks (1.55, 9.54, 128.00 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.93: HG2 ARG 109 + HE1 TRP 88 OK 93 93 100 100 1.7-3.5 9861/8921=57...(30) QB ALA 135 - HE1 TRP 88 far 0 68 0 - 5.5-6.2 HB3 LEU 79 - HE1 TRP 88 far 0 100 0 - 7.7-8.2 HG3 LYS 85 - HE1 TRP 88 far 0 60 0 - 8.0-8.5 HG3 LYS 76 - HE1 TRP 88 far 0 78 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 8921 from nnoeabs.peaks (1.32, 9.54, 128.00 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.90: HG12 ILE 83 + HE1 TRP 88 OK 90 90 100 100 2.1-2.7 1.8/8918=64, 2.1/8924=55...(20) HG LEU 79 - HE1 TRP 88 far 0 95 0 - 5.8-6.3 HG LEU 87 - HE1 TRP 88 far 0 83 0 - 8.1-8.7 HG2 LYS 85 - HE1 TRP 88 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8922 from nnoeabs.peaks (1.10, 9.54, 128.00 ppm; 4.29 A increased from 4.03 A): 1 out of 1 assignment used, quality = 0.94: QB ALA 105 + HE1 TRP 88 OK 94 95 100 100 3.9-4.5 10215=80, 9210/2.6=80...(13) Violated in 1 structures by 0.01 A. Peak 8923 from nnoeabs.peaks (0.85, 9.54, 128.00 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 83 + HE1 TRP 88 OK 100 100 100 100 2.8-3.6 8836=79, 2515/8914=60...(27) QD1 LEU 64 - HE1 TRP 88 far 0 98 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8924 from nnoeabs.peaks (0.68, 9.54, 128.00 ppm; 4.22 A increased from 3.75 A): 1 out of 3 assignments used, quality = 0.97: QD1 ILE 83 + HE1 TRP 88 OK 97 97 100 100 3.6-4.2 10024=85, 2.1/8921=84...(26) QD2 LEU 87 - HE1 TRP 88 far 0 71 0 - 5.1-8.4 QD1 LEU 87 - HE1 TRP 88 far 0 73 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 8925 from nnoeabs.peaks (-1.11, 9.54, 128.00 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HE1 TRP 88 OK 97 97 100 100 2.7-3.4 8830=66, 8828/2.8=58...(24) Violated in 0 structures by 0.00 A. Peak 8934 from nnoeabs.peaks (1.92, 7.54, 118.45 ppm; 4.45 A): 3 out of 9 assignments used, quality = 0.95: HB2 LYS 86 + H TRP 88 OK 86 98 100 87 4.3-4.9 6992/7008=59...(6) QE MET 68 + H LEU 95 OK 49 53 100 93 3.6-4.2 8420/3.0=49...(12) HB2 ARG 89 + H TRP 88 OK 28 99 50 57 4.9-6.4 2866/7024=46...(3) HB3 ARG 89 - H TRP 88 far 0 71 0 - 5.1-6.5 HG13 ILE 83 - H TRP 88 far 0 97 0 - 5.8-7.4 HB3 LEU 69 - H LEU 95 far 0 49 0 - 8.4-8.7 HB2 MET 59 - H LEU 95 far 0 66 0 - 8.6-10.8 HB2 ARG 89 - H LEU 95 far 0 65 0 - 9.1-10.5 HB3 ARG 89 - H LEU 95 far 0 41 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 8953 from nnoeabs.peaks (1.43, 7.75, 117.84 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 91 + H GLU 90 OK 99 99 100 100 3.5-3.7 7057/7048=80...(20) HB2 LYS 76 - H GLU 90 far 0 71 0 - 6.6-7.5 HG3 LYS 93 - H GLU 90 far 0 85 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 8954 from nnoeabs.peaks (0.72, 7.75, 117.84 ppm; 4.43 A increased from 3.94 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 87 + H GLU 90 OK 97 97 100 100 3.9-4.4 11404=74, 2802/11690=64...(16) QD1 LEU 108 - H GLU 90 far 0 65 0 - 5.2-5.5 QD1 LEU 87 - H GLU 90 far 0 97 0 - 5.2-5.7 QD2 LEU 108 - H GLU 90 far 0 97 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 8955 from nnoeabs.peaks (0.33, 7.75, 117.84 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + H GLU 90 OK 97 97 100 100 3.9-4.3 2986/7048=77...(24) Violated in 0 structures by 0.00 A. Peak 8956 from nnoeabs.peaks (3.70, 7.75, 117.84 ppm; 5.60 A increased from 5.27 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 91 + H GLU 90 OK 100 100 100 100 5.2-5.3 2.9/7048=100...(12) Violated in 0 structures by 0.00 A. Peak 8959 from nnoeabs.peaks (0.77, 7.53, 120.51 ppm; 4.50 A increased from 3.79 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 72 + H ILE 91 OK 93 93 100 100 4.6-5.0 8541/2986=66...(21) QD1 LEU 108 + H ILE 91 OK 70 71 100 99 4.0-4.3 9012/7067=75...(12) QG2 VAL 73 + H ILE 91 OK 49 90 55 99 4.9-5.3 8593/2986=71...(13) QD2 LEU 72 - H ILE 91 far 0 97 0 - 5.3-5.9 QD2 LEU 95 - H ILE 91 far 0 99 0 - 5.4-5.5 QD1 LEU 79 - H ILE 91 far 0 97 0 - 7.9-8.3 QG2 THR 74 - H ILE 91 far 0 96 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8960 from nnoeabs.peaks (1.65, 7.53, 120.51 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.83: HG2 ARG 89 + H ILE 91 OK 83 83 100 100 4.7-6.3 3.8/7047=93, ~7035=81...(10) HB2 MET 68 - H ILE 91 far 0 90 0 - 7.8-8.2 HD3 LYS 93 - H ILE 91 far 0 100 0 - 7.8-8.6 HB VAL 71 - H ILE 91 far 0 83 0 - 8.9-9.4 HB2 LEU 95 - H ILE 91 far 0 83 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 9000 from nnoeabs.peaks (7.22, 7.53, 120.51 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.73: HE3 TRP 88 + H ILE 91 OK 73 73 100 100 3.8-4.5 8998/7056=63...(13) Violated in 0 structures by 0.00 A. Peak 9004 from nnoeabs.peaks (7.21, 8.67, 113.41 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 88 + H THR 92 OK 97 97 100 100 3.9-4.6 8998/2969=68...(10) Violated in 0 structures by 0.00 A. Peak 9007 from nnoeabs.peaks (5.02, 8.67, 113.41 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.99: * HG1 THR 92 + H THR 92 OK 99 100 100 99 1.9-3.5 3.0/7076=64, 2.8/7075=54...(17) Violated in 0 structures by 0.00 A. Peak 9010 from nnoeabs.peaks (5.03, 7.62, 120.75 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.90: HG1 THR 92 + H LYS 93 OK 90 90 100 100 2.0-2.9 3.0/7086=68, 9007/3.2=59...(13) Violated in 0 structures by 0.00 A. Peak 9012 from nnoeabs.peaks (0.77, 8.67, 113.41 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.70: QD1 LEU 108 + H THR 92 OK 70 71 100 99 2.8-3.1 10230/2.9=53, 10553=45...(17) QD2 LEU 95 - H THR 92 poor 20 99 20 - 4.3-4.6 QD2 LEU 72 - H THR 92 far 0 97 0 - 5.6-6.0 QG2 VAL 73 - H THR 92 far 0 90 0 - 5.6-5.9 QD1 LEU 72 - H THR 92 far 0 93 0 - 5.8-6.1 QD1 LEU 79 - H THR 92 far 0 97 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 9013 from nnoeabs.peaks (1.66, 8.67, 113.41 ppm; 5.15 A increased from 4.34 A): 1 out of 7 assignments used, quality = 0.78: HG LEU 97 + H THR 92 OK 78 78 100 100 4.7-5.1 2.1/10136=74, ~9116=64...(22) HG2 ARG 89 - H THR 92 far 15 100 15 - 5.6-6.8 HD2 LYS 93 - H THR 92 far 0 90 0 - 6.5-7.3 HD3 LYS 93 - H THR 92 far 0 97 0 - 6.7-7.4 HB2 MET 68 - H THR 92 far 0 100 0 - 7.0-7.3 HB2 LEU 95 - H THR 92 far 0 100 0 - 7.1-7.2 HB VAL 71 - H THR 92 far 0 100 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 9014 from nnoeabs.peaks (1.91, 8.67, 113.41 ppm; 4.91 A increased from 4.14 A): 2 out of 8 assignments used, quality = 0.95: HB3 LYS 93 + H THR 92 OK 89 89 100 100 4.6-4.7 3034/3.2=77, 10093=74...(15) HB3 ARG 89 + H THR 92 OK 54 99 55 99 5.4-5.8 3.0/7064=82...(9) HB2 ARG 89 - H THR 92 far 11 71 15 - 5.4-5.9 QE MET 68 - H THR 92 far 0 100 0 - 6.6-6.8 HB ILE 101 - H THR 92 far 0 99 0 - 7.9-8.4 HB3 LEU 69 - H THR 92 far 0 100 0 - 8.4-8.6 HB2 MET 59 - H THR 92 far 0 97 0 - 9.1-10.1 HB2 LYS 86 - H THR 92 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9034 from nnoeabs.peaks (0.88, 7.62, 120.75 ppm; 5.57 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 97 + H LYS 93 OK 100 100 100 100 5.1-5.8 9116/3.6=92...(21) QD1 ILE 101 - H LYS 93 far 5 100 5 - 6.1-6.8 QD1 LEU 64 - H LYS 93 far 0 81 0 - 7.4-7.6 QG2 ILE 101 - H LYS 93 far 0 100 0 - 8.9-9.5 Violated in 4 structures by 0.03 A. Peak 9035 from nnoeabs.peaks (0.76, 7.62, 120.75 ppm; 5.03 A increased from 4.23 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 108 + H LYS 93 OK 93 93 100 100 5.1-5.3 10230/3.6=81...(8) QD2 LEU 95 + H LYS 93 OK 81 89 100 92 4.8-5.0 9049/7096=41...(9) QD2 LEU 72 + H LYS 93 OK 61 100 70 87 5.3-5.8 8546/7096=57, ~8545=49...(5) QD1 LEU 72 - H LYS 93 far 15 100 15 - 5.6-5.8 QG2 VAL 73 - H LYS 93 far 0 100 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 9038 from nnoeabs.peaks (3.99, 7.62, 120.75 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 69 - H LYS 93 far 0 98 0 - 7.6-7.9 HB3 SER 100 - H LYS 93 far 0 76 0 - 9.6-11.4 Violated in 20 structures by 3.10 A. Peak 9044 from nnoeabs.peaks (8.07, 7.81, 108.31 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H ASN 96 + H GLY 94 OK 99 99 100 100 4.2-4.4 7123/7110=81, 9097=67...(12) Violated in 4 structures by 0.01 A. Peak 9045 from nnoeabs.peaks (8.70, 7.81, 108.31 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.78: H THR 92 + H GLY 94 OK 78 78 100 100 4.3-4.4 3.2/7096=94, 3.6/9001=73...(11) Violated in 0 structures by 0.00 A. Peak 9047 from nnoeabs.peaks (1.15, 7.81, 108.31 ppm; 5.32 A increased from 5.00 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 92 + H GLY 94 OK 100 100 100 100 5.5-5.6 7086/7096=87, 10087=78...(13) HB2 LEU 72 + H GLY 94 OK 94 95 100 100 5.1-5.3 3.1/8545=81, 3.2/8546=60...(18) QD1 LEU 69 + H GLY 94 OK 85 95 100 90 5.5-5.6 9928/9001=39...(9) HG2 LYS 76 - H GLY 94 far 0 97 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 9048 from nnoeabs.peaks (0.94, 7.81, 108.31 ppm; 5.63 A): 1 out of 5 assignments used, quality = 0.98: QG2 ILE 91 + H GLY 94 OK 98 98 100 100 4.6-4.7 10082=94, 3.2/9001=87...(12) QD1 LEU 29 - H GLY 94 far 0 68 0 - 8.5-9.3 HB2 LEU 108 - H GLY 94 far 0 99 0 - 8.5-9.4 QD2 LEU 29 - H GLY 94 far 0 81 0 - 8.8-9.2 HB2 LEU 64 - H GLY 94 far 0 89 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 9049 from nnoeabs.peaks (0.77, 7.81, 108.31 ppm; 3.50 A increased from 3.29 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 72 + H GLY 94 OK 95 97 100 97 3.1-3.6 2.1/8545=45, 8546=44...(15) QD2 LEU 95 + H GLY 94 OK 93 99 100 94 3.5-3.6 7119/7110=55...(19) QD1 LEU 72 - H GLY 94 far 0 93 0 - 4.1-4.4 QD1 LEU 108 - H GLY 94 far 0 71 0 - 6.2-6.5 QG2 VAL 73 - H GLY 94 far 0 90 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 9057 from nnoeabs.peaks (0.94, 7.54, 118.97 ppm; 5.02 A increased from 4.46 A): 1 out of 8 assignments used, quality = 0.79: QG2 ILE 91 + H LEU 95 OK 79 93 100 85 4.8-4.9 10082/7110=57...(7) QG2 ILE 91 - H TRP 88 far 0 58 0 - 6.0-6.7 QD2 LEU 29 - H LEU 95 far 0 68 0 - 6.7-7.1 QD1 LEU 29 - H LEU 95 far 0 81 0 - 6.8-7.5 HB2 LEU 108 - H TRP 88 far 0 61 0 - 7.0-8.5 HB2 LEU 64 - H LEU 95 far 0 78 0 - 7.5-8.8 HB2 LEU 108 - H LEU 95 far 0 96 0 - 7.6-8.8 QG2 VAL 63 - H LEU 95 far 0 93 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 9058 from nnoeabs.peaks (1.15, 7.54, 118.97 ppm; 4.99 A increased from 4.69 A): 2 out of 9 assignments used, quality = 1.00: QG2 THR 92 + H LEU 95 OK 100 100 100 100 5.1-5.2 3006/9003=70...(13) QD1 LEU 69 + H LEU 95 OK 93 95 100 98 4.7-4.8 9063/3.0=57...(13) QG2 THR 92 - H TRP 88 far 0 68 0 - 5.9-6.1 HB2 LEU 72 - H LEU 95 far 0 95 0 - 6.6-6.8 QD1 LEU 69 - H TRP 88 far 0 60 0 - 7.0-7.9 HG2 LYS 76 - H TRP 88 far 0 62 0 - 7.2-7.8 HB2 LEU 72 - H TRP 88 far 0 60 0 - 7.8-8.2 HG LEU 64 - H LEU 95 far 0 92 0 - 8.6-9.0 HG2 LYS 76 - H LEU 95 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 9060 from nnoeabs.peaks (1.90, 7.54, 118.97 ppm; 4.55 A): 2 out of 9 assignments used, quality = 0.97: QE MET 68 + H LEU 95 OK 95 97 100 98 3.6-4.2 8420/3.0=60...(12) HB2 LYS 86 + H TRP 88 OK 38 51 100 75 4.3-4.9 6992/4.6=33, 3.0/2670=28...(6) HB3 ARG 89 - H TRP 88 far 7 67 10 - 5.1-6.5 HB3 LYS 93 - H LEU 95 far 0 99 0 - 5.4-5.5 HG13 ILE 83 - H TRP 88 far 0 54 0 - 5.8-7.4 HB3 LEU 69 - H LEU 95 far 0 99 0 - 8.4-8.7 HB2 MET 59 - H LEU 95 far 0 78 0 - 8.6-10.8 HB3 ARG 89 - H LEU 95 far 0 100 0 - 9.1-10.3 HB3 LYS 93 - H TRP 88 far 0 66 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 9086 from nnoeabs.peaks (3.66, 8.08, 116.13 ppm; 4.35 A increased from 3.87 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + H ASN 96 OK 99 99 100 100 3.9-4.2 9101/7149=66...(17) HA2 GLY 94 + H ASN 96 OK 78 78 100 100 4.6-4.9 3.5/7123=77, 3.0/9044=64...(11) Violated in 0 structures by 0.00 A. Peak 9087 from nnoeabs.peaks (3.96, 8.08, 116.13 ppm; 5.16 A increased from 4.13 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 94 + H ASN 96 OK 100 100 100 100 4.9-5.1 3.5/7123=93, 3.0/9044=82...(6) HA LEU 29 - H ASN 96 far 0 89 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 9088 from nnoeabs.peaks (1.27, 8.08, 116.13 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 97 + H ASN 96 OK 97 97 100 100 4.0-4.5 7157/7149=84...(12) QG2 THR 99 - H ASN 96 far 0 98 0 - 7.1-8.2 QB ALA 104 - H ASN 96 far 0 95 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 9089 from nnoeabs.peaks (1.16, 8.08, 116.13 ppm; 5.52 A increased from 4.90 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 92 + H ASN 96 OK 99 99 100 100 5.1-5.4 11420/7149=84...(12) QD1 LEU 69 + H ASN 96 OK 68 100 70 97 5.9-6.2 9063/3.6=63...(9) HB2 LEU 72 - H ASN 96 far 0 100 0 - 8.7-9.0 HG LEU 64 - H ASN 96 far 0 73 0 - 9.1-9.7 HB3 LEU 108 - H ASN 96 far 0 73 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 9094 from nnoeabs.peaks (0.91, 7.60, 113.11 ppm; 6.80 A increased from 6.57 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 63 - HD22 ASN 96 far 15 99 15 - 6.7-10.6 QD2 LEU 29 - HD22 ASN 96 far 10 100 10 - 7.2-8.7 QG2 VAL 63 - HD22 ASN 96 far 5 95 5 - 7.4-10.9 QD1 ILE 101 - HD22 ASN 96 lone 1 63 45 2 5.7-7.7 HB2 LEU 64 - HD22 ASN 96 far 0 100 0 - 7.9-11.8 Violated in 5 structures by 0.01 A. Peak 9097 from nnoeabs.peaks (7.83, 8.08, 116.13 ppm; 4.51 A increased from 4.01 A): 1 out of 1 assignment used, quality = 0.87: H GLY 94 + H ASN 96 OK 87 87 100 100 4.2-4.4 9044=79, 3.6/11692=71...(12) Violated in 0 structures by 0.00 A. Peak 9098 from nnoeabs.peaks (7.54, 7.65, 117.93 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.99: H LEU 95 + H LEU 97 OK 99 100 100 99 3.6-3.8 7123/7149=75...(12) H ILE 91 - H LEU 97 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 9099 from nnoeabs.peaks (4.24, 7.65, 117.93 ppm; 3.73 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: HB THR 92 + H LEU 97 OK 99 100 100 99 3.2-3.6 3.0/9101=51...(15) HA LYS 93 + H LEU 97 OK 66 73 100 90 3.9-4.3 9085/7150=45...(9) HB THR 99 - H LEU 97 far 0 73 0 - 5.9-7.7 HA ILE 101 - H LEU 97 far 0 60 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 9100 from nnoeabs.peaks (3.90, 7.65, 117.93 ppm; 5.17 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + H LEU 97 OK 100 100 100 100 4.8-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 9101 from nnoeabs.peaks (3.65, 7.65, 117.93 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + H LEU 97 OK 100 100 100 100 3.5-4.0 9116/7160=57...(17) HA2 GLY 94 - H LEU 97 far 0 93 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 9102 from nnoeabs.peaks (3.42, 7.65, 117.93 ppm; 5.01 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + H LEU 97 OK 100 100 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9166 from nnoeabs.peaks (1.92, 7.73, 114.05 ppm; 4.53 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.78: HB ILE 101 + H SER 100 OK 78 85 100 92 4.0-4.8 3.9/7181=56...(10) HB3 ARG 89 - H SER 100 far 0 83 0 - 6.5-7.7 HB2 ARG 89 - H SER 100 far 0 95 0 - 6.7-9.2 HB2 MET 59 - H SER 100 far 0 100 0 - 8.0-10.6 HB3 LYS 93 - H SER 100 far 0 60 0 - 8.1-8.8 Violated in 3 structures by 0.03 A. Peak 9167 from nnoeabs.peaks (2.36, 7.73, 114.05 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.88: HB2 PRO 98 + H SER 100 OK 88 89 100 99 2.4-2.8 10145=83, 8305/4.0=50...(9) HG3 MET 59 - H SER 100 far 0 76 0 - 6.7-10.2 HG2 MET 59 - H SER 100 far 0 85 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 9192 from nnoeabs.peaks (1.15, 8.00, 124.10 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.89: QG2 THR 92 + H ALA 104 OK 69 98 70 100 5.1-5.6 9197/2.9=96, 9194/2.8=81...(9) QB ALA 105 + H ALA 104 OK 65 65 100 100 4.5-4.8 2.9/7225=79, ~9198=49...(9) QD1 LEU 69 - H ALA 104 far 0 81 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 9193 from nnoeabs.peaks (0.90, 8.00, 124.10 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.92: QG2 ILE 101 + H ALA 104 OK 92 92 100 100 2.2-2.8 10133/2.9=58...(33) QD1 ILE 101 - H ALA 104 poor 19 96 20 - 4.1-5.0 QD1 LEU 97 - H ALA 104 far 0 89 0 - 5.6-6.9 HB2 LEU 64 - H ALA 104 far 0 81 0 - 9.7-10.4 QG2 ILE 91 - H ALA 104 far 0 60 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9206 from nnoeabs.peaks (4.23, 8.00, 124.10 ppm; 4.82 A increased from 4.29 A): 3 out of 4 assignments used, quality = 1.00: HA ILE 101 + H ALA 104 OK 90 90 100 100 4.3-4.7 3.2/9193=83, ~9199=46...(25) HA THR 102 + H ALA 104 OK 90 93 100 96 3.8-4.9 9189/9193=60...(6) HB THR 102 + H ALA 104 OK 86 100 95 91 4.9-6.2 9190/9193=56...(5) HB THR 92 - H ALA 104 far 0 92 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 9207 from nnoeabs.peaks (3.98, 8.25, 118.38 ppm; 5.66 A increased from 4.53 A): 3 out of 4 assignments used, quality = 0.95: HA PHE 106 + H ALA 105 OK 71 71 100 100 5.2-5.5 3.0/7235=99, 3.6/7248=87...(10) HB2 SER 103 + H ALA 105 OK 62 63 100 99 5.4-5.6 3.0/9209=91, 4.6/7225=76...(7) HB3 SER 103 + H ALA 105 OK 52 81 65 99 5.6-6.5 3.0/9209=91, 4.6/7225=76...(4) HB3 SER 100 - H ALA 105 far 0 63 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9208 from nnoeabs.peaks (4.23, 8.25, 118.38 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HB THR 92 - H ALA 105 far 0 89 0 - 6.7-7.5 HA THR 102 - H ALA 105 far 0 96 0 - 6.8-7.6 HA ILE 101 - H ALA 105 far 0 93 0 - 7.0-7.3 HB THR 102 - H ALA 105 far 0 99 0 - 7.9-9.0 Violated in 20 structures by 0.95 A. Peak 9209 from nnoeabs.peaks (4.47, 8.25, 118.38 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.94: HA SER 103 + H ALA 105 OK 94 100 100 94 3.9-4.3 3.6/7225=59...(7) Violated in 1 structures by 0.00 A. Peak 9216 from nnoeabs.peaks (4.48, 7.70, 117.43 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.93: HA SER 103 + H PHE 106 OK 93 95 100 99 3.2-3.5 9209/7235=62...(9) Violated in 0 structures by 0.00 A. Peak 9217 from nnoeabs.peaks (0.88, 8.25, 118.38 ppm; 4.90 A increased from 4.36 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 101 + H ALA 105 OK 100 100 100 100 4.6-5.0 10181/7227=86...(10) QD1 ILE 101 + H ALA 105 OK 66 100 80 83 5.1-5.9 10129/3.7=50, 10172=36...(5) QD1 LEU 97 - H ALA 105 far 0 100 0 - 5.6-6.7 QG2 ILE 83 - H ALA 105 far 0 71 0 - 8.0-8.9 QD1 LEU 64 - H ALA 105 far 0 81 0 - 8.5-9.1 QG2 ILE 136 - H ALA 105 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 9218 from nnoeabs.peaks (0.77, 8.25, 118.38 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 108 + H ALA 105 OK 81 81 100 100 3.6-3.9 9221/7229=85...(22) QG2 VAL 73 - H ALA 105 far 0 96 0 - 8.8-9.1 QD1 LEU 79 - H ALA 105 far 0 93 0 - 8.9-9.6 QD2 LEU 95 - H ALA 105 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 9224 from nnoeabs.peaks (1.63, 8.25, 118.38 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.71: HG LEU 108 + H ALA 105 OK 71 71 100 100 4.1-5.2 2.1/9218=100, ~9221=92...(21) HB2 LEU 97 - H ALA 105 far 7 65 10 - 7.3-8.3 HG2 ARG 144 - H ALA 105 far 0 57 0 - 9.5-19.3 HG3 ARG 144 - H ALA 105 far 0 90 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 9225 from nnoeabs.peaks (0.90, 7.70, 117.43 ppm; 5.72 A increased from 5.09 A): 1 out of 5 assignments used, quality = 0.91: QG2 ILE 101 + H PHE 106 OK 91 92 100 99 5.1-5.6 10133/9226=79...(10) QD1 ILE 101 - H PHE 106 far 0 96 0 - 6.5-7.4 QD1 LEU 97 - H PHE 106 far 0 89 0 - 6.8-7.8 QG2 ILE 136 - H PHE 106 far 0 92 0 - 7.2-8.3 QG2 ILE 91 - H PHE 106 far 0 60 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9226 from nnoeabs.peaks (1.30, 7.70, 117.43 ppm; 4.34 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.81: QB ALA 104 + H PHE 106 OK 81 81 100 100 4.2-4.3 3.7/7235=69, 4.1/7237=68...(12) HG12 ILE 83 - H PHE 106 far 0 100 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 9229 from nnoeabs.peaks (2.97, 8.25, 118.38 ppm; 5.06 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.81: HB2 PHE 106 + H ALA 105 OK 81 81 100 100 4.8-5.1 9228/7229=85...(12) Violated in 1 structures by 0.00 A. Peak 9237 from nnoeabs.peaks (0.75, 8.15, 118.33 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 108 + H THR 107 OK 99 99 100 100 4.3-4.7 3509/3.2=72, 2.1/9239=59...(22) QD2 LEU 108 - H THR 107 poor 19 76 25 - 3.5-5.4 QD1 LEU 79 - H THR 107 far 0 63 0 - 7.6-8.6 QG2 VAL 73 - H THR 107 far 0 100 0 - 8.6-9.1 QD2 LEU 95 - H THR 107 far 0 73 0 - 9.4-10.2 QD1 ILE 136 - H THR 107 far 0 100 0 - 9.7-10.3 Violated in 4 structures by 0.01 A. Peak 9238 from nnoeabs.peaks (0.91, 8.15, 118.33 ppm; 6.80 A): 4 out of 7 assignments used, quality = 0.99: HB2 LEU 108 + H THR 107 OK 81 81 100 100 5.8-6.2 3.2/9237=98, 3.0/9239=94...(15) QD1 ILE 101 + H THR 107 OK 76 78 100 98 5.8-6.6 9179/4.1=60, ~9225=56...(10) QG2 ILE 101 + H THR 107 OK 70 71 100 99 4.4-4.7 9225/7244=84...(12) QD1 LEU 97 + H THR 107 OK 52 65 100 79 5.8-6.6 10134/7248=31...(9) QG2 ILE 136 - H THR 107 far 0 71 0 - 7.8-8.7 HB2 LEU 64 - H THR 107 far 0 97 0 - 8.3-9.1 QG2 ILE 91 - H THR 107 far 0 85 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9239 from nnoeabs.peaks (1.60, 8.15, 118.33 ppm; 5.32 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 108 + H THR 107 OK 99 99 100 100 3.4-4.1 2.1/9237=90...(18) HG3 ARG 109 - H THR 107 far 0 78 0 - 7.1-7.9 HB2 LEU 97 - H THR 107 far 0 100 0 - 8.2-9.2 HB3 LEU 64 - H THR 107 far 0 90 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9240 from nnoeabs.peaks (2.01, 8.15, 118.33 ppm; 6.27 A): 2 out of 3 assignments used, quality = 0.94: QE MET 59 + H THR 107 OK 87 87 100 100 3.4-4.9 10197/7247=86...(12) HB2 GLN 111 + H THR 107 OK 52 97 60 89 6.4-7.2 9251/7259=47...(6) QE MET 113 - H THR 107 far 0 92 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 9269 from nnoeabs.peaks (6.84, 7.34, 118.51 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 88 + H ARG 109 OK 93 93 100 100 3.4-4.1 9267/2.9=79...(19) Violated in 0 structures by 0.00 A. Peak 9282 from nnoeabs.peaks (2.77, 7.82, 114.50 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.99: HG3 GLN 111 + H THR 110 OK 96 97 100 99 4.1-6.9 7362/7317=67...(8) HG3 MET 113 + H THR 110 OK 64 81 80 100 5.2-7.8 ~9337=82, ~3591=80...(16) HE2 LYS 114 + H THR 110 OK 26 97 35 76 5.4-10.1 9287/3599=44...(6) Violated in 0 structures by 0.00 A. Peak 9296 from nnoeabs.peaks (1.18, 9.19, 121.48 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 108 + H TYR 112 OK 97 100 100 97 4.8-5.4 3.0/7353=74...(11) QD1 LEU 69 + H TYR 112 OK 87 87 100 100 5.1-5.7 2.1/9297=99...(16) QD1 LEU 26 - H TYR 112 far 0 100 0 - 8.9-9.9 HG13 ILE 56 - H TYR 112 far 0 90 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 9297 from nnoeabs.peaks (1.00, 9.19, 121.48 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 69 + H TYR 112 OK 95 97 100 98 2.9-3.5 10624/9299=41...(16) QD1 LEU 116 - H TYR 112 far 0 97 0 - 4.7-5.7 QD2 LEU 116 - H TYR 112 far 0 98 0 - 5.9-7.1 HG12 ILE 136 - H TYR 112 far 0 98 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 9298 from nnoeabs.peaks (0.78, 9.19, 121.48 ppm; 5.02 A increased from 4.01 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 79 + H TYR 112 OK 100 100 100 100 4.2-5.0 9316/7377=73...(12) QG2 VAL 73 + H TYR 112 OK 21 68 35 87 5.3-6.0 8553/4.5=38, 9302/2.9=30...(8) QD2 LEU 95 - H TYR 112 far 0 100 0 - 7.6-8.5 QD1 ILE 136 - H TYR 112 far 0 71 0 - 8.1-8.9 QG2 THR 74 - H TYR 112 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 9299 from nnoeabs.peaks (0.64, 9.19, 121.48 ppm; 4.45 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.93: QD2 LEU 64 + H TYR 112 OK 93 93 100 100 3.3-4.3 10624/9297=68...(12) QD2 LEU 79 - H TYR 112 poor 17 68 25 - 4.5-5.6 QD2 LEU 66 - H TYR 112 far 0 76 0 - 6.5-7.0 QD1 ILE 83 - H TYR 112 far 0 60 0 - 6.6-7.3 QD2 LEU 39 - H TYR 112 far 0 78 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9311 from nnoeabs.peaks (7.17, 7.38, 115.73 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.30: QE TYR 115 + H LYS 114 OK 30 99 30 100 4.6-5.4 9353/7404=54...(14) QD TYR 117 - H LYS 114 far 0 81 0 - 4.9-5.8 QD PHE 106 - H LYS 114 far 0 60 0 - 9.2-10.4 QD TYR 117 - H ARG 49 far 0 80 0 - 9.2-11.4 Violated in 20 structures by 0.81 A. Peak 9312 from nnoeabs.peaks (8.40, 7.38, 115.73 ppm; 4.90 A increased from 4.13 A): 2 out of 3 assignments used, quality = 0.90: H LEU 116 + H LYS 114 OK 85 87 100 98 4.1-4.8 9404=77, 7435/7412=71...(7) H TYR 117 + H LYS 114 OK 32 100 35 93 4.2-6.8 9387/3.6=53, 4.5/9404=49...(7) H TYR 117 - H ARG 49 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 9313 from nnoeabs.peaks (1.66, 8.87, 118.99 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.99: HB2 LYS 114 + H MET 113 OK 99 99 100 100 4.6-5.1 7404/3.0=95, ~3754=63...(13) HG13 ILE 136 - H MET 113 far 0 100 0 - 6.9-7.9 HB2 PRO 57 - H MET 113 far 0 99 0 - 8.5-9.8 Violated in 1 structures by 0.00 A. Peak 9315 from nnoeabs.peaks (1.00, 8.87, 118.99 ppm; 5.07 A increased from 4.51 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 69 + H MET 113 OK 99 99 100 99 4.8-5.1 9297/7377=82...(8) QG2 THR 110 + H MET 113 OK 60 60 100 99 4.4-5.3 3.2/7374=80...(8) QD1 LEU 116 - H MET 113 far 9 93 10 - 5.2-6.5 QD2 LEU 116 - H MET 113 far 0 100 0 - 6.0-7.2 HG12 ILE 136 - H MET 113 far 0 95 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 9316 from nnoeabs.peaks (0.78, 8.87, 118.99 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + H MET 113 OK 100 100 100 100 3.2-4.1 2.1/9317=78...(18) QG2 VAL 73 - H MET 113 far 0 68 0 - 5.8-6.3 QD1 ILE 136 - H MET 113 far 0 71 0 - 6.4-7.3 QG2 THR 74 - H MET 113 far 0 100 0 - 8.8-9.6 QG1 VAL 80 - H MET 113 far 0 92 0 - 9.1-10.2 QD2 LEU 95 - H MET 113 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9317 from nnoeabs.peaks (0.63, 8.87, 118.99 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 79 + H MET 113 OK 97 97 100 100 2.4-3.7 2.1/9316=66, 8729/3.0=53...(21) QD2 LEU 64 - H MET 113 far 0 100 0 - 5.6-6.4 QD1 LEU 126 - H MET 113 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 9368 from nnoeabs.peaks (0.59, 8.12, 110.38 ppm; 4.61 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.86: QD1 LEU 66 + H TYR 115 OK 86 87 100 99 4.1-4.5 2.1/11111=57...(11) QD2 LEU 79 - H TYR 115 far 0 71 0 - 5.5-5.9 QD1 ILE 56 - H TYR 115 far 0 100 0 - 6.9-10.1 QD1 LEU 132 - H TYR 115 far 0 99 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 9369 from nnoeabs.peaks (1.02, 8.12, 110.38 ppm; 5.14 A increased from 4.12 A): 5 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + H TYR 115 OK 96 97 100 100 4.3-5.3 9377/7430=73...(12) HB2 LEU 116 + H TYR 115 OK 84 87 100 97 4.7-5.2 3.9/7433=85...(8) QD2 LEU 69 + H TYR 115 OK 72 97 85 87 5.4-5.8 8478/9368=72...(7) QD1 LEU 116 + H TYR 115 OK 56 57 100 97 5.1-5.6 4.6/7433=75...(11) QG2 THR 110 + H TYR 115 OK 27 95 30 97 5.6-6.6 10450/7418=70...(8) Violated in 0 structures by 0.00 A. Peak 9370 from nnoeabs.peaks (2.41, 8.12, 110.38 ppm; 5.76 A): 1 out of 3 assignments used, quality = 0.99: QE MET 46 + H TYR 115 OK 99 99 100 100 3.8-4.1 10277/3.0=98, 10479=98...(13) HB3 PRO 118 - H TYR 115 far 0 98 0 - 7.6-9.4 HG2 MET 46 - H TYR 115 far 0 81 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 9379 from nnoeabs.peaks (3.27, 8.38, 115.59 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: HB2 TYR 112 + H LEU 116 OK 96 96 100 100 4.8-5.7 2.9/9381=100...(6) HD2 ARG 89 - H SER 103 far 0 41 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 9380 from nnoeabs.peaks (3.43, 8.38, 115.59 ppm; 5.86 A): 2 out of 4 assignments used, quality = 0.97: HB2 TYR 117 + H LEU 116 OK 90 92 100 98 4.1-5.5 9408/10288=38...(13) HB3 TYR 112 + H LEU 116 OK 73 73 100 100 5.0-5.6 2.9/9381=97...(5) HD2 PRO 98 - H SER 103 far 0 48 0 - 7.8-9.7 HA LEU 42 - H LEU 116 far 0 96 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 9381 from nnoeabs.peaks (3.92, 8.38, 115.59 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.96: HA TYR 112 + H LEU 116 OK 96 97 100 100 2.5-3.7 10245=94, 7415/7433=44...(16) HA MET 46 - H LEU 116 far 0 78 0 - 8.0-9.6 HD3 PRO 98 - H SER 103 far 0 30 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 9382 from nnoeabs.peaks (4.00, 8.38, 115.59 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.98: HA MET 113 + H LEU 116 OK 96 99 100 96 3.2-5.1 3.6/9404=51...(9) HB2 SER 103 + H SER 103 OK 50 50 100 100 3.4-4.0 4.1=100 HA LYS 114 - H LEU 116 far 5 99 5 - 4.4-5.8 HB THR 107 - H SER 103 far 0 46 0 - 5.2-6.9 HB3 SER 100 - H SER 103 far 0 50 0 - 7.8-9.3 HA LEU 69 - H LEU 116 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 9384 from nnoeabs.peaks (2.22, 8.40, 120.32 ppm; 6.80 A increased from 5.64 A): 2 out of 2 assignments used, quality = 0.78: HB2 MET 46 + H TYR 117 OK 55 63 100 87 5.6-7.3 4.2/10478=86...(3) HB2 MET 113 + H TYR 117 OK 52 63 95 87 4.6-7.5 3.0/9387=81, 4.7/9312=23...(4) Violated in 0 structures by 0.00 A. Peak 9385 from nnoeabs.peaks (2.53, 8.40, 120.32 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 9386 from nnoeabs.peaks (2.69, 8.40, 120.32 ppm; 5.60 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.99: HB3 TYR 115 + H TYR 117 OK 99 100 100 99 4.6-5.6 2.9/9390=75, 4.0/9406=66...(11) HB3 CYS 121 - H TYR 117 far 0 83 0 - 6.9-9.1 Violated in 1 structures by 0.00 A. Peak 9387 from nnoeabs.peaks (4.01, 8.40, 120.32 ppm; 4.62 A increased from 4.11 A): 2 out of 4 assignments used, quality = 0.96: HA MET 113 + H TYR 117 OK 95 97 100 99 1.9-4.7 10186=55, 10257/3.9=51...(10) HA LYS 114 + H TYR 117 OK 21 97 25 87 4.5-6.7 3.6/9406=50...(8) HA GLU 122 - H TYR 117 far 0 97 0 - 9.5-10.6 HA LEU 69 - H TYR 117 far 0 96 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9389 from nnoeabs.peaks (4.33, 8.40, 120.32 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 70 - H TYR 117 far 0 100 0 - 7.4-8.0 Violated in 20 structures by 3.74 A. Peak 9390 from nnoeabs.peaks (4.53, 8.40, 120.32 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.89: HA TYR 115 + H TYR 117 OK 89 90 100 99 3.8-5.0 10696/10478=74...(6) Violated in 0 structures by 0.00 A. Peak 9404 from nnoeabs.peaks (7.38, 8.38, 115.59 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.97: H LYS 114 + H LEU 116 OK 97 99 100 99 4.1-4.8 7412/7433=90, 9312=57...(7) QD PHE 43 - H LEU 116 far 0 68 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 9405 from nnoeabs.peaks (6.92, 8.40, 120.32 ppm; 4.32 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 112 - H TYR 117 far 15 99 15 - 3.5-5.6 Violated in 19 structures by 0.88 A. Peak 9406 from nnoeabs.peaks (8.14, 8.40, 120.32 ppm; 5.18 A increased from 4.61 A): 1 out of 1 assignment used, quality = 0.72: H TYR 115 + H TYR 117 OK 72 73 100 98 3.0-5.4 3.0/9390=65, 4.0/9386=52...(11) Violated in 2 structures by 0.02 A. Peak 9419 from nnoeabs.peaks (1.03, 7.86, 121.00 ppm; 5.35 A increased from 4.51 A): 1 out of 6 assignments used, quality = 0.71: QD2 LEU 116 + H TYR 119 OK 71 73 100 96 4.7-5.3 9391/9420=53...(7) HB2 LEU 116 - H TYR 119 far 10 100 10 - 5.1-6.7 QG2 VAL 53 - H TYR 119 far 0 76 0 - 7.6-8.5 QD2 LEU 69 - H TYR 119 far 0 76 0 - 9.0-9.7 QG2 VAL 53 - H TRP 17 far 0 22 0 - 9.8-16.5 HG3 LYS 114 - H TYR 119 far 0 78 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9420 from nnoeabs.peaks (0.53, 7.86, 121.00 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 42 + H TYR 119 OK 98 99 100 100 3.5-4.1 10739=69, 8150/2.8=52...(13) Violated in 2 structures by 0.00 A. Peak 9424 from nnoeabs.peaks (4.17, 7.86, 121.00 ppm; 6.01 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 120 + H TYR 119 OK 99 100 100 99 5.2-5.5 2.9/7474=99, 797/3.9=10 HA CYS 121 - H TYR 119 far 0 81 0 - 6.8-7.5 HA3 GLY 125 - H TYR 119 far 0 97 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 9427 from nnoeabs.peaks (7.13, 7.86, 121.00 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 45 + H TYR 119 OK 98 98 100 100 2.8-3.6 9428/2.8=51...(19) QD TYR 117 - H TYR 119 far 0 92 0 - 5.1-5.8 QE TYR 115 - H TYR 119 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9436 from nnoeabs.peaks (1.92, 9.05, 120.42 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 118 + H GLU 120 OK 99 100 100 99 5.3-6.4 4.3/7474=97...(3) HB3 GLU 122 + H GLU 120 OK 85 89 100 96 4.5-5.3 4072/3.6=76...(6) HB3 LEU 69 - H GLU 120 far 0 85 0 - 8.4-9.6 HB3 LEU 132 - H GLU 120 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9437 from nnoeabs.peaks (1.00, 9.05, 120.42 ppm; 5.68 A increased from 5.35 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 116 + H GLU 120 OK 99 100 100 99 5.1-5.7 11093/4.4=73...(6) QD1 LEU 116 + H GLU 120 OK 20 90 40 56 5.2-6.7 10685/5.0=41, 11102/4.4=25 QD2 LEU 69 - H GLU 120 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 9438 from nnoeabs.peaks (0.79, 9.05, 120.42 ppm; 6.02 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 74 + H GLU 120 OK 99 100 100 99 5.2-5.7 8618/2.9=97...(6) QD1 LEU 79 - H GLU 120 far 0 100 0 - 7.2-8.3 HG LEU 42 - H GLU 120 far 0 57 0 - 7.9-8.7 QD2 LEU 126 - H GLU 120 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 9439 from nnoeabs.peaks (0.52, 9.05, 120.42 ppm; 6.30 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + H GLU 120 OK 100 100 100 100 4.7-5.3 9420/7474=94...(7) Violated in 0 structures by 0.00 A. Peak 9440 from nnoeabs.peaks (6.75, 9.05, 120.42 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 9441 from nnoeabs.peaks (7.13, 9.05, 120.42 ppm; 5.83 A increased from 5.49 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 45 + H GLU 120 OK 95 96 100 99 5.3-6.0 9427/7474=89...(6) QD TYR 117 + H GLU 120 OK 42 96 100 44 4.8-5.7 9443/7493=43 Violated in 0 structures by 0.00 A. Peak 9443 from nnoeabs.peaks (7.15, 8.54, 116.13 ppm; 5.45 A increased from 4.84 A): 1 out of 1 assignment used, quality = 0.29: QD TYR 117 + H CYS 121 OK 29 98 100 29 4.2-5.8 9425/9451=20, 9441/7493=11 Violated in 3 structures by 0.02 A. Peak 9447 from nnoeabs.peaks (1.96, 8.54, 116.13 ppm; 5.25 A): 2 out of 3 assignments used, quality = 0.91: HB3 GLU 122 + H CYS 121 OK 89 89 100 100 4.5-5.0 4073/3.1=77, ~7513=69...(12) HB3 ARG 124 + H CYS 121 OK 21 90 100 23 5.0-5.7 9484/9450=16...(3) HB2 ARG 89 - H LYS 85 far 0 21 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 9448 from nnoeabs.peaks (1.71, 8.54, 116.13 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.32: HB2 LYS 85 + H LYS 85 OK 32 32 100 100 2.8-3.3 3.9=87, 3.0/2604=48...(26) HD2 LYS 86 - H LYS 85 poor 8 33 25 - 3.6-4.7 HB3 GLU 81 - H LYS 85 far 0 30 0 - 4.8-5.1 HB3 ARG 109 - H LYS 85 far 0 34 0 - 8.6-11.0 HG3 ARG 89 - H LYS 85 far 0 32 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 9449 from nnoeabs.peaks (1.51, 8.54, 116.13 ppm; 5.18 A): 2 out of 6 assignments used, quality = 0.53: HG3 LYS 85 + H LYS 85 OK 32 32 100 100 2.1-2.6 5.1=100 QB ALA 135 + H LYS 85 OK 30 30 100 99 4.9-5.3 10034/3.6=75...(7) HB2 GLU 122 - H CYS 121 far 5 100 5 - 4.6-6.3 HB2 LYS 123 - H CYS 121 far 5 99 5 - 5.7-7.1 HG3 LYS 76 - H LYS 85 far 0 27 0 - 7.2-7.8 HD2 LYS 76 - H LYS 85 far 0 23 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9450 from nnoeabs.peaks (0.78, 8.54, 116.13 ppm; 5.83 A increased from 5.49 A): 2 out of 10 assignments used, quality = 0.98: QG2 THR 74 + H CYS 121 OK 97 100 100 97 5.9-6.4 8618/3.6=89...(6) QG1 VAL 80 + H LYS 85 OK 29 29 100 99 5.6-5.8 9964/3.1=78, 8852/4.7=56...(11) QD1 LEU 79 - H LYS 85 far 0 37 0 - 7.1-7.6 QD2 LEU 126 - H CYS 121 far 0 97 0 - 7.3-7.7 QD1 LEU 79 - H CYS 121 far 0 100 0 - 7.4-8.9 QD1 ILE 136 - H LYS 85 far 0 22 0 - 7.9-8.5 QG2 VAL 73 - H LYS 85 far 0 21 0 - 8.2-8.4 QG2 VAL 73 - H CYS 121 far 0 71 0 - 8.8-9.7 QG1 VAL 80 - H CYS 121 far 0 90 0 - 8.9-9.9 QD1 ILE 136 - H CYS 121 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 9451 from nnoeabs.peaks (4.28, 8.54, 116.13 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.86: HA PRO 118 + H CYS 121 OK 86 100 100 86 3.5-4.1 10315/7500=60...(5) HA ALA 135 - H LYS 85 far 0 24 0 - 6.7-7.2 HA3 GLY 78 - H CYS 121 far 0 100 0 - 7.2-8.1 HA3 GLY 78 - H LYS 85 far 0 36 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 9452 from nnoeabs.peaks (0.39, 7.64, 119.50 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 123 + H GLU 122 OK 100 100 100 100 3.9-4.6 7533/3.1=89, 10328=67...(19) QD2 LEU 132 - H GLU 122 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 9460 from nnoeabs.peaks (1.70, 7.64, 119.50 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 9475 from nnoeabs.peaks (0.66, 8.21, 115.50 ppm; 5.29 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 126 + H ARG 124 OK 85 85 100 100 5.0-5.3 9482/7551=66...(19) HB3 LEU 116 - H ARG 124 far 0 78 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 9476 from nnoeabs.peaks (0.80, 8.21, 115.50 ppm; 5.31 A increased from 4.72 A): 2 out of 3 assignments used, quality = 0.89: QG2 THR 74 + H ARG 124 OK 86 87 100 99 4.8-5.2 8618/9488=61...(12) QD2 LEU 126 + H ARG 124 OK 24 97 25 100 5.9-6.1 2.1/9475=78, 9954/3.0=68...(14) QD1 LEU 79 - H ARG 124 far 0 83 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9487 from nnoeabs.peaks (3.77, 8.21, 115.50 ppm; 5.37 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.26: HA2 GLY 125 + H ARG 124 OK 26 100 100 26 4.6-5.2 10317/10314=25 Violated in 0 structures by 0.00 A. Peak 9488 from nnoeabs.peaks (4.18, 8.21, 115.50 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.59: HA GLU 120 + H ARG 124 OK 59 85 100 69 2.3-3.1 4105/7542=28...(10) HA CYS 121 - H ARG 124 far 0 100 0 - 4.5-5.0 HA3 GLY 125 - H ARG 124 far 0 63 0 - 4.7-5.9 HG1 THR 74 - H ARG 124 far 0 96 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 9489 from nnoeabs.peaks (1.47, 8.23, 109.39 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.98: HG LEU 126 + H GLY 125 OK 98 100 100 99 3.3-4.1 7577/7571=64...(10) HB3 LYS 123 - H GLY 125 far 0 90 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 9490 from nnoeabs.peaks (0.81, 8.23, 109.39 ppm; 5.18 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.92: QD2 LEU 126 + H GLY 125 OK 89 89 100 100 4.0-5.0 2.1/9489=91, 4.8/7571=65...(13) QG2 THR 74 + H GLY 125 OK 34 73 50 93 5.0-6.5 9476/4.7=39...(9) QD1 LEU 79 - H GLY 125 far 0 68 0 - 9.0-11.8 QG1 VAL 80 - H GLY 125 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9491 from nnoeabs.peaks (0.66, 8.23, 109.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 126 + H GLY 125 OK 73 73 100 100 3.8-5.3 2.1/9489=100...(16) HB3 LEU 116 - H GLY 125 far 0 89 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 9498 from nnoeabs.peaks (2.45, 8.30, 115.99 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.82: HG3 GLU 131 + H ASN 128 OK 76 97 80 98 2.3-5.4 1.8/9499=47, 2.9/9500=44...(16) HB3 GLU 131 + H ASN 128 OK 24 100 25 98 2.7-5.0 1.8/9500=57, 2.9/9499=39...(14) Violated in 0 structures by 0.00 A. Peak 9499 from nnoeabs.peaks (2.26, 8.30, 115.99 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.81: HG2 GLU 131 + H ASN 128 OK 81 96 85 100 2.3-4.8 10395=73, 1.8/9498=71...(16) HG3 PRO 129 - H ASN 128 far 0 100 0 - 6.5-6.6 HG3 GLU 81 - H ASN 128 far 0 71 0 - 8.7-9.8 HG2 MET 113 - H ASN 128 far 0 97 0 - 9.2-12.4 Violated in 4 structures by 0.12 A. Peak 9500 from nnoeabs.peaks (2.10, 8.30, 115.99 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.24: HB2 GLU 131 + H ASN 128 OK 24 98 25 99 3.0-4.9 2.9/9499=51...(14) HB2 PRO 129 - H ASN 128 far 0 85 0 - 7.2-7.3 Violated in 16 structures by 0.76 A. Peak 9508 from nnoeabs.peaks (3.94, 7.72, 115.38 ppm; 5.67 A increased from 4.78 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 129 + HD21 ASN 128 OK 99 99 100 100 4.6-5.8 9525/3.4=92...(34) HD2 PRO 129 + HD21 ASN 128 OK 93 93 100 100 4.2-6.1 4.8/7606=81, 4.8/7607=79...(37) Violated in 0 structures by 0.00 A. Peak 9509 from nnoeabs.peaks (3.92, 7.00, 115.38 ppm; 6.79 A increased from 6.04 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HD22 ASN 128 OK 100 100 100 100 5.5-7.0 10275/3.4=99...(34) HD3 PRO 129 + HD22 ASN 128 OK 89 89 100 100 5.7-6.8 4.8/7610=87, ~10275=86...(33) Violated in 0 structures by 0.00 A. Peak 9510 from nnoeabs.peaks (2.44, 7.00, 115.38 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 131 + HD22 ASN 128 OK 95 96 100 100 2.1-3.9 1.8/9512=42, 2.9/9511=42...(28) HG3 GLU 131 + HD22 ASN 128 OK 85 100 85 100 3.2-4.9 1.8/9511=49, 10401=44...(24) Violated in 0 structures by 0.00 A. Peak 9511 from nnoeabs.peaks (2.28, 7.00, 115.38 ppm; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 131 + HD22 ASN 128 OK 99 99 100 100 3.2-4.7 1.8/10401=69...(22) HG3 PRO 129 - HD22 ASN 128 far 0 85 0 - 7.1-7.6 HG3 GLU 81 - HD22 ASN 128 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 9512 from nnoeabs.peaks (2.10, 7.00, 115.38 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + HD22 ASN 128 OK 98 98 100 100 2.6-5.0 2.9/9511=73...(26) HB2 PRO 129 - HD22 ASN 128 far 0 85 0 - 8.5-9.1 Violated in 2 structures by 0.00 A. Peak 9513 from nnoeabs.peaks (2.45, 7.72, 115.38 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 131 + HD21 ASN 128 OK 94 99 95 100 1.9-5.4 2.9/9514=44, 9510/1.7=44...(30) HG3 GLU 131 + HD21 ASN 128 OK 89 99 90 100 3.2-5.8 10401/1.7=58...(28) Violated in 0 structures by 0.00 A. Peak 9514 from nnoeabs.peaks (2.29, 7.72, 115.38 ppm; 5.09 A increased from 4.79 A): 1 out of 4 assignments used, quality = 0.93: HG2 GLU 131 + HD21 ASN 128 OK 93 93 100 100 2.3-5.3 9511/1.7=87, ~10401=67...(24) HG3 PRO 129 - HD21 ASN 128 far 7 71 10 - 5.5-7.0 HG3 GLU 120 - HD21 ASN 128 far 0 65 0 - 9.1-11.8 HG3 GLU 81 - HD21 ASN 128 far 0 100 0 - 10.0-12.1 Violated in 3 structures by 0.01 A. Peak 9523 from nnoeabs.peaks (0.90, 8.30, 115.99 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + H ASN 128 OK 100 100 100 100 3.0-3.9 9962=65, 9991/7597=62...(12) Violated in 0 structures by 0.00 A. Peak 9545 from nnoeabs.peaks (2.45, 8.68, 117.41 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.61: HG3 GLU 131 + H ASN 130 OK 61 99 65 94 4.5-6.6 4461/7628=65...(9) HB3 GLU 131 - H ASN 130 poor 20 99 20 - 4.4-6.1 HG2 GLN 133 - H ASN 130 far 0 68 0 - 8.0-8.5 HG3 GLN 133 - H ASN 130 far 0 65 0 - 8.5-9.1 HB3 PRO 118 - H ASN 130 far 0 60 0 - 9.7-12.7 Violated in 20 structures by 0.94 A. Peak 9546 from nnoeabs.peaks (4.13, 8.68, 117.41 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 131 + H ASN 130 OK 99 99 100 100 5.2-5.3 3.0/7628=100...(7) HA3 GLY 125 - H ASN 130 far 0 85 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 9547 from nnoeabs.peaks (0.80, 7.73, 121.57 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 80 + H LEU 132 OK 100 100 100 100 3.4-3.9 2.1/9548=91, 8760/3.6=62...(28) QD1 LEU 79 - H LEU 132 far 0 83 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 9548 from nnoeabs.peaks (0.90, 7.73, 121.57 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 80 + H LEU 132 OK 99 99 100 100 2.3-2.7 8763=78, 8748/2.8=64...(25) QG2 ILE 136 - H LEU 132 far 0 85 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 9549 from nnoeabs.peaks (1.95, 8.18, 122.13 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.73: HB3 LEU 132 + H GLU 131 OK 73 73 100 99 4.5-4.7 3.6/7659=85, 1.8/9551=64...(6) Violated in 0 structures by 0.00 A. Peak 9550 from nnoeabs.peaks (1.50, 8.18, 122.13 ppm; 5.06 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.73: QB ALA 134 + H GLU 131 OK 73 73 100 100 4.7-4.9 4439/3.0=71...(11) QB ALA 135 - H GLU 131 far 0 83 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 9551 from nnoeabs.peaks (1.28, 8.18, 122.13 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 132 + H GLU 131 OK 81 81 100 100 5.1-5.4 3.6/7659=95, 1.8/9549=93...(8) HG LEU 79 - H GLU 131 far 0 68 0 - 9.1-9.7 Violated in 1 structures by 0.00 A. Peak 9552 from nnoeabs.peaks (0.89, 8.18, 122.13 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 80 + H GLU 131 OK 99 99 100 100 4.1-4.5 9958=96, 8763/7659=83...(18) Violated in 0 structures by 0.00 A. Peak 9553 from nnoeabs.peaks (0.82, 8.18, 122.13 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.81: QG1 VAL 80 + H GLU 131 OK 81 81 100 100 4.7-5.3 2.1/9552=100...(14) Violated in 0 structures by 0.00 A. Peak 9564 from nnoeabs.peaks (2.68, 7.73, 121.57 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 CYS 121 - H LEU 132 far 4 73 5 - 7.3-10.3 HB2 ASP 137 - H LEU 132 far 0 97 0 - 9.2-10.5 HB2 ASN 84 - H LEU 132 far 0 57 0 - 9.2-10.6 Violated in 20 structures by 0.60 A. Peak 9588 from nnoeabs.peaks (2.83, 7.73, 121.57 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASN 130 + H LEU 132 OK 99 99 100 100 4.8-5.3 4423/7659=88...(10) Violated in 2 structures by 0.00 A. Peak 9589 from nnoeabs.peaks (2.96, 7.73, 121.57 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.92: HB3 ASN 130 + H LEU 132 OK 78 78 100 100 4.8-5.3 1.8/9588=100...(10) HB3 ASN 128 + H LEU 132 OK 65 65 100 99 3.9-5.0 10357/7659=51...(11) Violated in 0 structures by 0.00 A. Peak 9590 from nnoeabs.peaks (3.86, 7.73, 121.57 ppm; 5.69 A): 2 out of 2 assignments used, quality = 0.96: HB2 SER 127 + H LEU 132 OK 89 90 100 98 4.4-6.2 8747/9548=84...(6) HA GLN 133 + H LEU 132 OK 68 68 100 100 5.5-5.5 2.8/7671=100...(7) Violated in 0 structures by 0.00 A. Peak 9603 from nnoeabs.peaks (2.77, 7.79, 114.47 ppm; 6.45 A): 1 out of 2 assignments used, quality = 0.78: HB3 ASP 137 + HE22 GLN 133 OK 78 78 100 100 3.7-6.6 3.0/10441=91...(6) HG3 MET 113 - HE22 GLN 133 far 0 85 0 - 8.4-11.3 Violated in 3 structures by 0.01 A. Peak 9604 from nnoeabs.peaks (2.76, 7.69, 119.76 ppm; 5.73 A increased from 5.39 A): 1 out of 3 assignments used, quality = 0.90: HB3 ASP 137 + H ALA 134 OK 90 90 100 100 5.0-5.7 9641/7723=92...(17) HB3 ASN 84 - H ALA 134 far 0 85 0 - 8.2-9.9 HG3 MET 113 - H ALA 134 far 0 95 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 9606 from nnoeabs.peaks (1.94, 7.79, 114.47 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.68: HB ILE 136 + HE22 GLN 133 OK 68 68 100 100 2.2-3.9 2.1/9607=87, 2.5/9608=67...(13) HB2 ARG 140 - HE22 GLN 133 far 0 97 0 - 5.3-7.3 HB3 LEU 132 - HE22 GLN 133 far 0 93 0 - 6.7-8.5 HG13 ILE 83 - HE22 GLN 133 far 0 73 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 9607 from nnoeabs.peaks (0.88, 7.79, 114.47 ppm; 3.86 A increased from 3.63 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 136 + HE22 GLN 133 OK 100 100 100 100 3.2-3.7 9665/1.7=77, 10456=74...(11) QG2 ILE 83 - HE22 GLN 133 far 0 68 0 - 5.7-7.1 QG2 VAL 80 - HE22 GLN 133 far 0 96 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 9608 from nnoeabs.peaks (0.77, 7.79, 114.47 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 136 + HE22 GLN 133 OK 97 97 100 100 2.8-4.6 10453=90, 9664/1.7=79...(16) QD1 LEU 79 - HE22 GLN 133 far 0 92 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 9609 from nnoeabs.peaks (1.94, 6.81, 114.47 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: HB2 ARG 140 - HE21 GLN 133 far 0 89 0 - 6.3-7.2 HB3 LEU 132 - HE21 GLN 133 far 0 83 0 - 7.1-7.6 Violated in 20 structures by 1.53 A. Peak 9610 from nnoeabs.peaks (0.91, 6.81, 114.47 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.71: QG2 ILE 136 + HE21 GLN 133 OK 71 71 100 100 3.1-3.4 9665=53, 3.0/9664=48...(15) QG2 VAL 80 - HE21 GLN 133 far 0 93 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 9611 from nnoeabs.peaks (0.88, 7.69, 119.76 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 136 + H ALA 134 OK 99 99 100 100 6.5-6.6 4611/7725=96...(11) QG2 VAL 80 + H ALA 134 OK 89 89 100 100 5.0-5.3 9555/7711=88...(11) QG2 ILE 83 + H ALA 134 OK 81 81 100 100 6.1-6.4 10319/9657=100...(5) Violated in 0 structures by 0.00 A. Peak 9612 from nnoeabs.peaks (0.77, 7.69, 119.76 ppm; 6.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 136 + H ALA 134 OK 97 97 100 100 3.9-4.1 9618/3.6=96...(19) QD1 LEU 79 - H ALA 134 far 0 92 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 9621 from nnoeabs.peaks (0.79, 8.04, 118.25 ppm; 5.03 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 80 + H GLN 133 OK 98 98 100 100 4.7-5.0 2.1/9622=80, 8760/3.8=71...(13) QD1 LEU 79 - H GLN 133 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 9622 from nnoeabs.peaks (0.91, 8.04, 118.25 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 80 + H GLN 133 OK 93 93 100 100 4.3-4.4 9548/7671=84, 9957=84...(16) QG2 ILE 136 - H GLN 133 far 0 71 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 9623 from nnoeabs.peaks (1.49, 8.04, 118.25 ppm; 4.59 A increased from 3.87 A): 2 out of 2 assignments used, quality = 0.97: QB ALA 134 + H GLN 133 OK 92 92 100 100 4.4-4.4 2.9/7714=92, 9660=86...(14) QB ALA 135 + H GLN 133 OK 60 60 100 100 4.8-5.0 2.9/7729=68, 4.0/9660=53...(15) Violated in 0 structures by 0.00 A. Peak 9629 from nnoeabs.peaks (0.87, 7.85, 122.13 ppm; 4.59 A increased from 4.08 A): 2 out of 4 assignments used, quality = 0.98: QG2 ILE 83 + H ALA 135 OK 92 92 100 100 4.2-4.5 10319/4587=97...(27) QG2 VAL 80 + H ALA 135 OK 76 76 100 100 4.4-4.6 ~9627=61, ~9627=60...(20) QG2 ILE 136 - H ALA 135 far 0 96 0 - 5.9-5.9 QG2 ILE 56 - H TRP 17 far 0 42 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 9630 from nnoeabs.peaks (0.78, 7.85, 122.13 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 80 + H ALA 135 OK 93 93 100 100 2.9-3.3 9627/4587=84...(20) QD1 ILE 136 + H ALA 135 OK 68 68 100 100 3.2-3.4 4.8/7743=47...(34) QD1 LEU 79 - H ALA 135 far 0 100 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 9631 from nnoeabs.peaks (0.61, 7.85, 122.13 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.63: QD1 LEU 132 + H ALA 135 OK 63 63 100 100 3.8-4.3 9628/4587=67...(22) QD1 ILE 56 - H TRP 17 far 0 32 0 - 6.5-11.7 QD2 LEU 79 - H ALA 135 far 0 100 0 - 7.1-7.8 QD2 LEU 64 - H TRP 17 far 0 34 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 9633 from nnoeabs.peaks (1.93, 7.85, 122.13 ppm; 4.94 A increased from 4.39 A): 2 out of 9 assignments used, quality = 0.99: HB3 LEU 132 + H ALA 135 OK 93 98 95 100 5.4-5.6 2.9/7728=83, 3.2/9631=73...(28) HB ILE 136 + H ALA 135 OK 81 81 100 100 4.8-4.8 3.9/7743=81, 3.0/9656=60...(32) HB ILE 56 - H TRP 17 far 1 28 5 - 5.5-11.7 HG13 ILE 83 - H ALA 135 far 0 85 0 - 6.8-7.5 HG2 PRO 12 - H TRP 17 far 0 41 0 - 7.1-10.9 HB2 LYS 61 - H TRP 17 far 0 25 0 - 7.5-12.1 HG3 PRO 12 - H TRP 17 far 0 39 0 - 7.9-11.6 HB2 GLN 62 - H TRP 17 far 0 41 0 - 7.9-13.1 HB2 ARG 140 - H ALA 135 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 9634 from nnoeabs.peaks (2.15, 7.85, 122.13 ppm; 5.23 A increased from 4.92 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 133 + H ALA 135 OK 100 100 100 100 4.9-5.2 4.5/7724=81...(24) HB2 GLN 133 + H ALA 135 OK 80 100 80 100 5.6-5.9 4.5/7724=81, 3.0/7730=76...(24) HB2 GLN 25 - H TRP 17 far 0 31 0 - 6.2-12.4 Violated in 0 structures by 0.00 A. Peak 9635 from nnoeabs.peaks (2.43, 7.85, 122.13 ppm; 6.49 A): 4 out of 5 assignments used, quality = 1.00: HG3 GLU 131 + H ALA 135 OK 99 99 100 100 5.5-5.8 9561/4578=91...(9) HG2 GLN 133 + H ALA 135 OK 93 93 100 100 6.5-7.0 4.0/7730=87, 4.5/7729=85...(23) HG3 GLN 133 + H ALA 135 OK 92 92 100 100 5.3-6.4 4557/7724=89...(20) HB3 GLU 131 + H ALA 135 OK 87 87 100 100 5.4-6.5 3.0/10391=92, ~7711=68...(10) HG3 GLU 28 - H TRP 17 far 0 31 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 9647 from nnoeabs.peaks (1.91, 7.69, 119.76 ppm; 5.06 A increased from 4.77 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 136 + H ALA 134 OK 100 100 100 100 5.3-5.4 4528/3.6=84...(14) HB3 LEU 132 + H ALA 134 OK 96 96 100 100 4.8-5.0 3.8/7714=88, 2.9/7713=66...(17) HG13 ILE 83 - H ALA 134 far 0 100 0 - 9.0-9.6 HB2 ARG 140 - H ALA 134 far 0 92 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 9652 from nnoeabs.peaks (2.75, 8.22, 118.96 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 137 + H ILE 136 OK 100 100 100 100 4.4-5.0 7768/7759=97, ~7767=68...(15) HG3 MET 113 - H ILE 136 far 0 100 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 9656 from nnoeabs.peaks (3.71, 7.85, 122.13 ppm; 5.29 A increased from 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + H ALA 135 OK 100 100 100 100 5.2-5.2 2.9/7743=98...(19) Violated in 0 structures by 0.00 A. Peak 9680 from nnoeabs.peaks (0.61, 8.22, 118.96 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 132 + H ILE 136 OK 73 73 100 100 3.6-3.9 9685/4635=70...(18) QD2 LEU 79 - H ILE 136 far 0 99 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 9694 from nnoeabs.peaks (1.50, 8.45, 121.14 ppm; 4.79 A increased from 4.03 A): 2 out of 2 assignments used, quality = 0.95: QB ALA 134 + H ASP 137 OK 81 81 100 100 4.7-4.7 2.1/4571=94...(15) QB ALA 135 + H ASP 137 OK 76 76 100 100 4.6-4.6 3.7/7759=81, 2.1/7758=79...(17) Violated in 0 structures by 0.00 A. Peak 9697 from nnoeabs.peaks (1.90, 8.14, 115.13 ppm; 5.10 A increased from 4.08 A): 3 out of 6 assignments used, quality = 1.00: HB ILE 136 + H SER 138 OK 98 98 100 100 4.8-5.0 7761/7776=92...(18) HB3 ARG 141 + H SER 138 OK 92 92 100 100 4.7-5.5 9717/2.9=87, ~10469=55...(17) HB2 ARG 140 + H SER 138 OK 54 73 75 99 5.1-6.4 2.9/9698=72, 4712/3.6=48...(11) HB3 ARG 140 - H SER 138 far 0 97 0 - 6.8-7.0 HG13 ILE 83 - H SER 138 far 0 97 0 - 8.9-9.1 HB3 LEU 132 - H SER 138 far 0 81 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 9698 from nnoeabs.peaks (1.75, 8.14, 115.13 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.24: HG3 ARG 140 + H SER 138 OK 24 99 25 97 4.2-6.3 10498/3.6=69, ~7764=51...(7) HB ILE 83 - H SER 138 far 0 99 0 - 6.6-6.8 HB3 ARG 144 - H SER 138 far 0 90 0 - 8.7-17.3 HB3 ARG 109 - H SER 138 far 0 73 0 - 9.8-10.7 Violated in 15 structures by 1.04 A. Peak 9699 from nnoeabs.peaks (1.50, 8.14, 115.13 ppm; 4.79 A increased from 3.83 A): 2 out of 2 assignments used, quality = 0.96: QB ALA 135 + H SER 138 OK 87 87 100 100 4.6-4.7 2.1/4583=84...(13) QB ALA 134 + H SER 138 OK 68 68 100 100 4.7-4.9 2.1/10448=79...(9) Violated in 0 structures by 0.00 A. Peak 9700 from nnoeabs.peaks (1.41, 8.14, 115.13 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: HG2 LYS 86 - H SER 138 far 0 81 0 - 8.2-10.0 Violated in 20 structures by 4.29 A. Peak 9701 from nnoeabs.peaks (0.98, 8.14, 115.13 ppm; 4.53 A): 0 out of 1 assignment used, quality = 0.00: HG12 ILE 136 - H SER 138 far 0 93 0 - 5.9-6.2 Violated in 20 structures by 1.55 A. Peak 9702 from nnoeabs.peaks (0.90, 8.14, 115.13 ppm; 5.00 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.81: QG2 ILE 136 + H SER 138 OK 81 81 100 100 4.7-4.9 4.3/7776=79, 3.2/7775=70...(21) QG2 VAL 80 - H SER 138 far 0 97 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 9712 from nnoeabs.peaks (3.02, 8.14, 115.13 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 9714 from nnoeabs.peaks (7.32, 8.14, 115.13 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 9725 from nnoeabs.peaks (1.91, 7.93, 119.91 ppm; 5.16 A increased from 4.35 A): 3 out of 6 assignments used, quality = 1.00: HB ILE 136 + H ASN 139 OK 100 100 100 100 5.4-5.5 2.1/9727=90, 3.0/7787=85...(16) HB2 ARG 140 + H ASN 139 OK 96 96 100 100 4.6-5.0 7824/3.1=87, ~4723=65...(15) HB3 ARG 141 + H ASN 139 OK 57 65 100 87 4.6-5.2 9717/3.6=65...(8) HB3 ARG 140 - H ASN 139 far 0 76 0 - 5.9-6.0 HB2 LYS 86 - H ASN 139 far 0 100 0 - 8.0-9.7 HG13 ILE 83 - H ASN 139 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 9726 from nnoeabs.peaks (1.54, 7.93, 119.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 135 + H ASN 139 OK 92 92 100 100 5.1-5.3 9693/7787=92...(11) HG2 ARG 109 - H ASN 139 far 0 71 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 9727 from nnoeabs.peaks (0.89, 7.93, 119.91 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.99: QG2 ILE 136 + H ASN 139 OK 99 99 100 100 4.2-4.4 4612/7787=71...(14) QG2 VAL 80 - H ASN 139 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 9730 from nnoeabs.peaks (1.87, 6.95, 114.43 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 141 - HD21 ASN 139 far 0 92 0 - 5.8-8.0 HB3 ARG 140 - HD21 ASN 139 far 0 85 0 - 7.6-9.2 HB2 ARG 144 - HD21 ASN 139 far 0 100 0 - 7.8-16.8 HB3 LYS 85 - HD21 ASN 139 far 0 97 0 - 8.1-10.0 Violated in 20 structures by 1.92 A. Peak 9731 from nnoeabs.peaks (1.73, 6.95, 114.43 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.72: HD2 LYS 86 + HD21 ASN 139 OK 62 71 100 87 2.6-4.6 8853/9746=35...(9) HB ILE 83 + HD21 ASN 139 OK 26 65 40 100 4.3-5.6 2.1/9733=91, 9734/1.7=60...(11) HG3 ARG 140 - HD21 ASN 139 far 0 93 0 - 5.7-7.6 HB3 ARG 109 - HD21 ASN 139 far 0 100 0 - 6.9-9.0 HB3 ARG 144 - HD21 ASN 139 far 0 100 0 - 7.1-17.2 HB2 LYS 85 - HD21 ASN 139 far 0 68 0 - 7.5-9.8 HB3 GLU 81 - HD21 ASN 139 far 0 100 0 - 9.3-11.3 HB2 GLU 81 - HD21 ASN 139 far 0 95 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 9732 from nnoeabs.peaks (1.53, 6.95, 114.43 ppm; 4.79 A increased from 4.51 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 135 + HD21 ASN 139 OK 100 100 100 100 3.9-4.6 10319/9733=91...(11) HG3 LYS 85 - HD21 ASN 139 far 0 99 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 9733 from nnoeabs.peaks (0.87, 6.95, 114.43 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.93: QG2 ILE 83 + HD21 ASN 139 OK 93 95 100 99 2.2-3.4 9737/1.7=58, 8835=43...(17) QG2 ILE 136 - HD21 ASN 139 far 0 93 0 - 5.1-5.8 QG2 VAL 80 - HD21 ASN 139 far 0 71 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 9734 from nnoeabs.peaks (1.73, 7.89, 114.43 ppm; 5.07 A increased from 4.77 A): 1 out of 5 assignments used, quality = 0.78: HB ILE 83 + HD22 ASN 139 OK 78 78 100 100 4.5-5.1 2.1/9737=96, ~9733=81...(10) HG3 ARG 140 - HD22 ASN 139 far 0 98 0 - 5.8-7.6 HB3 ARG 109 - HD22 ASN 139 far 0 98 0 - 7.3-8.8 HB3 ARG 144 - HD22 ASN 139 far 0 100 0 - 8.1-16.9 HB3 GLU 81 - HD22 ASN 139 far 0 100 0 - 9.5-11.1 Violated in 1 structures by 0.00 A. Peak 9735 from nnoeabs.peaks (1.54, 7.89, 114.43 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 135 + HD22 ASN 139 OK 92 92 100 100 3.9-4.2 10319/9737=71...(16) HG2 ARG 109 - HD22 ASN 139 far 0 71 0 - 6.8-8.2 HG3 LYS 85 - HD22 ASN 139 far 0 87 0 - 7.5-9.6 HD2 LYS 85 - HD22 ASN 139 far 0 60 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 9736 from nnoeabs.peaks (1.91, 7.89, 114.43 ppm; 6.80 A increased from 5.98 A): 4 out of 6 assignments used, quality = 1.00: HG13 ILE 83 + HD22 ASN 139 OK 100 100 100 100 6.3-7.0 3.2/9737=100...(10) HB ILE 136 + HD22 ASN 139 OK 90 100 95 95 5.7-7.4 3.0/9750=58...(7) HB2 LYS 86 + HD22 ASN 139 OK 69 100 70 99 6.1-8.2 3.5/11562=60, ~11565=58...(7) HB2 ARG 140 + HD22 ASN 139 OK 37 96 40 97 6.3-8.1 7824/7822=81...(4) HB3 ARG 141 - HD22 ASN 139 poor 13 65 40 50 6.3-7.8 9717/9748=21...(4) HB3 ARG 140 - HD22 ASN 139 far 0 76 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 9737 from nnoeabs.peaks (0.88, 7.89, 114.43 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.75: QG2 ILE 83 + HD22 ASN 139 OK 75 76 100 99 2.5-2.9 9733/1.7=80...(18) QG2 ILE 136 - HD22 ASN 139 far 0 100 0 - 4.5-6.2 QG2 VAL 80 - HD22 ASN 139 far 0 92 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 9738 from nnoeabs.peaks (0.89, 7.99, 120.42 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.96: QG2 ILE 136 + H ARG 140 OK 96 96 100 100 3.7-4.1 10457=71, 11574/7826=62...(18) Violated in 0 structures by 0.00 A. Peak 9743 from nnoeabs.peaks (3.08, 6.95, 114.43 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.98: HE2 LYS 86 + HD21 ASN 139 OK 89 95 100 94 2.0-3.5 3.0/9731=50...(10) HE3 LYS 86 + HD21 ASN 139 OK 84 93 100 90 2.2-4.9 3.0/9731=50...(8) HB3 TRP 88 - HD21 ASN 139 far 0 97 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 9744 from nnoeabs.peaks (4.01, 6.95, 114.43 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.98: HB3 SER 138 + HD21 ASN 139 OK 87 90 100 97 2.9-4.8 4.0/10492=42...(12) HB2 SER 138 + HD21 ASN 139 OK 87 90 100 97 2.5-4.8 10486/7802=45...(12) HA GLU 81 - HD21 ASN 139 far 0 99 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 9745 from nnoeabs.peaks (4.26, 6.95, 114.43 ppm; 4.52 A increased from 4.02 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 135 + HD21 ASN 139 OK 99 100 100 99 4.2-4.5 2.1/9732=68...(9) HA SER 138 + HD21 ASN 139 OK 58 100 60 97 4.2-6.0 3.6/10491=53...(7) HA ARG 140 - HD21 ASN 139 far 0 95 0 - 6.3-7.8 HA GLU 142 - HD21 ASN 139 far 0 92 0 - 7.8-9.8 HA ARG 141 - HD21 ASN 139 far 0 68 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 9746 from nnoeabs.peaks (4.45, 6.95, 114.43 ppm; 4.15 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.79: HA ASN 84 + HD21 ASN 139 OK 79 85 100 93 2.4-4.4 9747/1.7=71...(8) HA ASP 137 - HD21 ASN 139 far 0 97 0 - 5.8-7.5 Violated in 2 structures by 0.01 A. Peak 9747 from nnoeabs.peaks (4.45, 7.89, 114.43 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.83: HA ASN 84 + HD22 ASN 139 OK 83 85 100 98 2.5-4.5 9746/1.7=83, 8838=51...(11) HA ASP 137 - HD22 ASN 139 far 0 97 0 - 5.5-7.5 Violated in 2 structures by 0.01 A. Peak 9748 from nnoeabs.peaks (4.27, 7.89, 114.43 ppm; 4.69 A increased from 4.17 A): 2 out of 4 assignments used, quality = 0.97: HA ALA 135 + HD22 ASN 139 OK 95 96 100 99 4.1-4.5 2.1/9735=78...(10) HA SER 138 + HD22 ASN 139 OK 38 98 40 96 4.6-5.8 4.8/7808=54, ~10492=42...(9) HA ARG 140 - HD22 ASN 139 far 0 100 0 - 6.4-7.7 HA GLU 142 - HD22 ASN 139 far 0 71 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9749 from nnoeabs.peaks (3.98, 7.89, 114.43 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.97: HB2 SER 138 + HD22 ASN 139 OK 83 90 100 92 3.2-4.2 10355/7808=52, ~9744=29...(11) HB3 SER 138 + HD22 ASN 139 OK 81 90 100 90 3.1-4.1 9723/9737=30, ~9744=29...(12) HA PHE 106 - HD22 ASN 139 far 0 76 0 - 7.7-9.1 HA3 GLY 143 - HD22 ASN 139 far 0 98 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 9750 from nnoeabs.peaks (3.69, 7.89, 114.43 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.98: HA ILE 136 + HD22 ASN 139 OK 94 95 100 99 3.0-4.7 4601/3.5=63, 4695/3.5=53...(12) HA ILE 83 + HD22 ASN 139 OK 65 65 100 100 4.1-5.1 3.2/9737=77, 3.0/9734=59...(11) Violated in 0 structures by 0.00 A. Peak 9751 from nnoeabs.peaks (3.99, 7.99, 120.42 ppm; 5.58 A increased from 4.70 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 138 + H ARG 140 OK 100 100 100 100 5.2-5.9 10486/3.6=85...(15) HB3 SER 138 + H ARG 140 OK 99 100 100 100 5.1-5.7 7792/3.1=48, 4.0/7815=46...(16) HA3 GLY 143 - H ARG 140 far 0 83 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 9752 from nnoeabs.peaks (1.85, 8.27, 109.14 ppm; 6.68 A increased from 5.63 A): 2 out of 2 assignments used, quality = 0.85: HB2 ARG 144 + H GLY 143 OK 73 73 100 100 4.5-6.6 4.0/7874=98, ~10519=71...(13) HB2 ARG 141 + H GLY 143 OK 45 73 90 69 4.7-7.5 7851/4.6=47, 4778/3.6=14...(6) Violated in 0 structures by 0.00 A. Peak 9753 from nnoeabs.peaks (1.61, 8.27, 109.14 ppm; 5.92 A increased from 4.99 A): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 144 + H GLY 143 OK 94 100 95 100 2.9-6.7 4.9/7874=81, ~11637=47...(11) HG2 ARG 144 + H GLY 143 OK 93 98 95 100 2.5-6.8 4.9/7874=81, ~11637=47...(11) HG2 ARG 141 + H GLY 143 OK 34 100 50 68 4.6-8.4 7853/4.6=52, 2.8/9752=23...(4) Violated in 0 structures by 0.00 A. Peak 9785 from nnoeabs.peaks (1.77, 7.87, 118.84 ppm; 4.70 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.98: HG LEU 39 + H PHE 38 OK 98 100 100 98 4.4-4.8 6266/6249=78...(11) HB3 ARG 35 - H PHE 38 far 0 100 0 - 5.4-6.0 HD3 LYS 34 - H PHE 38 far 0 78 0 - 6.1-8.3 HD2 LYS 34 - H PHE 38 far 0 78 0 - 6.6-8.0 Violated in 1 structures by 0.00 A. Peak 9786 from nnoeabs.peaks (1.39, 7.87, 118.84 ppm; 6.07 A increased from 5.39 A): 3 out of 3 assignments used, quality = 1.00: HB2 ARG 35 + H PHE 38 OK 97 97 100 100 5.5-5.9 3.0/6234=87...(13) HB3 LEU 39 + H PHE 38 OK 87 87 100 100 4.7-6.3 3.3/6249=99, 3.0/9785=92...(13) HG2 LYS 36 + H PHE 38 OK 87 89 100 98 4.6-6.6 6220/6231=73...(8) Violated in 0 structures by 0.00 A. Peak 9788 from nnoeabs.peaks (0.66, 7.87, 118.84 ppm; 6.65 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 39 + H PHE 38 OK 99 99 100 100 5.3-5.6 2.1/9785=100...(12) QD2 LEU 66 - H PHE 38 far 0 98 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 9793 from nnoeabs.peaks (2.38, 7.82, 115.84 ppm; 6.14 A): 2 out of 3 assignments used, quality = 0.99: HG2 MET 46 + H SER 44 OK 97 100 100 97 5.1-5.8 9187/3.6=84, 5.1/6355=71...(4) HB2 GLN 47 + H SER 44 OK 63 63 100 100 5.7-6.4 ~1109=73, ~1109=61...(13) HG3 GLU 37 - H SER 44 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 9795 from nnoeabs.peaks (3.20, 8.54, 117.25 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.95: * HG3 MET 46 + H MET 46 OK 95 96 100 99 1.8-2.5 1.8/6388=50, 1074=45...(18) HB3 TYR 117 - H MET 46 far 0 92 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 9805 from nnoeabs.peaks (8.53, 7.66, 106.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.80: H LYS 48 + H GLY 50 OK 80 81 100 99 3.9-4.3 3.0/8187=80, 4.6/6472=66...(11) H MET 46 - H GLY 50 far 0 98 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 9811 from nnoeabs.peaks (2.40, 8.69, 121.53 ppm; 5.60 A): 2 out of 4 assignments used, quality = 0.99: QE MET 46 + H VAL 53 OK 93 93 100 100 2.8-4.4 10687=90, 10699/1396=87...(9) HG2 MET 46 + H VAL 53 OK 92 92 100 100 2.4-3.8 3.3/10687=76...(13) HG2 GLN 47 - H VAL 53 far 0 78 0 - 6.3-7.2 HG3 GLN 47 - H VAL 53 far 0 78 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 9819 from nnoeabs.peaks (1.30, 7.73, 119.01 ppm; 6.06 A increased from 5.71 A): 2 out of 3 assignments used, quality = 0.99: HG13 ILE 58 + H GLN 62 OK 95 95 100 100 5.8-6.4 3.2/8337=99...(10) HG12 ILE 58 + H GLN 62 OK 87 87 100 100 6.3-6.6 3.2/8337=99...(10) QB ALA 104 - H GLN 62 far 0 78 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 9837 from nnoeabs.peaks (0.57, 8.29, 127.59 ppm; 4.75 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + H LEU 64 OK 98 98 100 100 4.6-4.8 10580=82, 3.1/9812=77...(7) QD1 ILE 58 + H LEU 64 OK 97 97 100 100 3.3-3.9 9812=94, 8284/3.6=76...(9) QD1 ILE 56 + H LEU 64 OK 54 63 100 86 4.2-5.2 9866/1807=67...(7) QD1 LEU 66 - H LEU 64 poor 18 99 25 75 4.9-5.9 9857/9851=54...(4) Violated in 0 structures by 0.00 A. Peak 9853 from nnoeabs.peaks (0.78, 9.19, 124.99 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 95 + H ASP 65 OK 100 100 100 100 3.6-4.0 9931=100, 8382/6629=48...(14) QD2 LEU 72 - H ASP 65 far 0 83 0 - 7.4-7.8 QG2 VAL 73 - H ASP 65 far 0 68 0 - 8.1-8.6 QD1 LEU 72 - H ASP 65 far 0 73 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9867 from nnoeabs.peaks (6.96, 7.29, 113.07 ppm; 4.63 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 38 + H PHE 67 OK 98 99 100 99 4.3-4.5 9868/2.8=76, 2.2/8397=64...(11) QD TYR 112 - H PHE 67 far 0 68 0 - 7.2-7.9 QD PHE 23 - H PHE 67 far 0 89 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 9902 from nnoeabs.peaks (1.90, 8.30, 122.72 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: QE MET 68 + H VAL 71 OK 97 97 100 100 3.8-4.2 8455=96, 8426/6730=86...(15) HB3 LEU 69 + H VAL 71 OK 97 99 100 99 4.6-4.7 6706/6722=69...(13) Violated in 0 structures by 0.00 A. Peak 9929 from nnoeabs.peaks (7.16, 8.82, 121.54 ppm; 6.34 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.87: QD TYR 117 + H LEU 79 OK 87 90 100 97 5.7-6.3 8716/2389=83...(3) Violated in 0 structures by 0.00 A. Peak 9983 from nnoeabs.peaks (6.80, 7.63, 118.66 ppm; 6.22 A increased from 4.97 A): 2 out of 3 assignments used, quality = 0.99: H LYS 76 + H VAL 82 OK 94 95 100 100 5.8-6.2 8823/6896=94, ~8653=61...(10) HZ2 TRP 88 + H VAL 82 OK 82 83 100 100 5.9-6.3 8554/9922=71...(8) QE TYR 112 - H VAL 82 far 4 81 5 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 9995 from nnoeabs.peaks (1.54, 7.90, 117.55 ppm; 4.44 A): 2 out of 8 assignments used, quality = 0.94: QB ALA 135 + H ILE 83 OK 89 89 100 100 3.9-4.1 9998/6911=71...(12) HG2 ARG 109 + H ILE 83 OK 45 76 70 85 4.7-5.3 9861/4.4=38...(9) HG3 LYS 85 - H ILE 83 poor 16 83 25 80 4.5-5.3 ~6926=43, 8856/3.2=34...(4) HB3 LEU 79 - H ILE 83 far 0 97 0 - 5.9-6.2 HD2 LYS 85 - H ILE 83 far 0 65 0 - 6.5-7.4 HG3 LYS 76 - H ILE 83 far 0 95 0 - 6.9-7.7 HB2 LEU 126 - H ILE 83 far 0 60 0 - 9.4-10.3 HD2 LYS 76 - H ILE 83 far 0 98 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 10025 from nnoeabs.peaks (9.54, 7.90, 117.55 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + H ILE 83 OK 100 100 100 100 3.9-4.5 8914/2.9=96, 8912=91...(16) Violated in 0 structures by 0.00 A. Peak 10030 from nnoeabs.peaks (8.56, 7.43, 110.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H LYS 85 + HD22 ASN 84 OK 100 100 100 100 4.5-5.1 3.1/6933=84...(9) Violated in 1 structures by 0.00 A. Peak 10036 from nnoeabs.peaks (0.72, 8.56, 116.66 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.87: QD2 LEU 87 + H LYS 85 OK 65 93 70 99 3.9-4.6 8904/3.0=42, 8906=38...(21) QD1 LEU 87 + H LYS 85 OK 64 92 70 99 3.1-4.5 2.1/8906=40, 8860/3.0=36...(23) QD1 LEU 108 - H LYS 85 far 0 76 0 - 9.1-9.5 Violated in 11 structures by 0.13 A. Peak 10037 from nnoeabs.peaks (-1.13, 8.56, 116.66 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + H LYS 85 OK 100 100 100 100 4.6-4.9 9982=100, 2.4/6949=91...(13) Violated in 0 structures by 0.00 A. Peak 10048 from nnoeabs.peaks (3.68, 7.55, 117.50 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 83 + H LYS 86 OK 93 95 100 99 3.5-3.7 10011/3.0=60...(9) HA ILE 136 - H LYS 86 far 0 65 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 10049 from nnoeabs.peaks (4.43, 7.55, 117.50 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 84 + H LYS 86 OK 99 99 100 100 3.8-4.2 8839=98, 3.6/6967=93...(9) Violated in 0 structures by 0.00 A. Peak 10057 from nnoeabs.peaks (7.21, 7.54, 118.45 ppm; 5.15 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.93: HE3 TRP 88 + H TRP 88 OK 93 93 100 100 4.5-5.0 2822/3.0=80, 4.2/7016=75...(9) HE3 TRP 88 - H LEU 95 far 0 58 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 10064 from nnoeabs.peaks (6.44, 9.54, 128.00 ppm; 5.26 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + HE1 TRP 88 OK 96 96 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 10066 from nnoeabs.peaks (1.39, 9.54, 128.00 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 109 + HE1 TRP 88 OK 99 99 100 100 1.9-4.0 2.8/8920=62...(26) HB VAL 82 + HE1 TRP 88 OK 90 90 100 99 4.2-4.9 2.1/8925=77...(16) HG2 LYS 86 - HE1 TRP 88 far 0 100 0 - 7.2-8.7 HG LEU 132 - HE1 TRP 88 far 0 97 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10074 from nnoeabs.peaks (0.92, 7.75, 117.84 ppm; 4.39 A): 0 out of 2 assignments used, quality = 0.00: QG2 ILE 91 - H GLU 90 far 0 100 0 - 5.8-5.9 HB2 LEU 108 - H GLU 90 far 0 99 0 - 8.6-9.0 Violated in 20 structures by 1.38 A. Peak 10075 from nnoeabs.peaks (1.16, 7.75, 117.84 ppm; 5.45 A increased from 4.84 A): 2 out of 5 assignments used, quality = 0.99: QG2 THR 92 + H GLU 90 OK 99 99 100 100 5.2-5.3 8947/3.5=90...(7) HB2 LEU 72 + H GLU 90 OK 24 100 25 97 6.0-6.4 8537/8955=70, ~8957=47...(8) HG2 LYS 76 - H GLU 90 far 0 100 0 - 6.3-7.1 QD1 LEU 69 - H GLU 90 far 0 100 0 - 7.1-7.3 HB3 LEU 108 - H GLU 90 far 0 71 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 10078 from nnoeabs.peaks (9.03, 7.75, 117.84 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 10085 from nnoeabs.peaks (1.16, 7.53, 120.51 ppm; 4.23 A increased from 3.76 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 92 + H ILE 91 OK 99 99 100 100 4.3-4.5 3005/7067=78...(14) HB2 LEU 72 + H ILE 91 OK 98 100 100 98 3.8-4.3 8537/7059=52...(20) QD1 LEU 69 - H ILE 91 far 0 100 0 - 5.0-5.2 HG2 LYS 76 - H ILE 91 far 0 100 0 - 5.1-5.9 HB3 LEU 108 - H ILE 91 far 0 73 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 10091 from nnoeabs.peaks (8.08, 7.62, 120.75 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + H LYS 93 OK 100 100 100 100 4.6-4.7 11692/2.9=92...(16) Violated in 0 structures by 0.00 A. Peak 10094 from nnoeabs.peaks (7.83, 8.67, 113.41 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + H THR 92 OK 93 93 100 100 4.3-4.4 7098/3.2=76, 9001/3.6=49...(11) Violated in 0 structures by 0.00 A. Peak 10103 from nnoeabs.peaks (1.28, 7.62, 120.75 ppm; 5.19 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.93: HB3 LEU 97 + H LYS 93 OK 85 85 100 100 4.4-5.0 10102/3.6=72...(20) QG2 THR 99 + H LYS 93 OK 54 89 65 94 5.3-6.2 9154/3078=48, 10154=45...(8) QB ALA 104 - H LYS 93 far 0 100 0 - 6.1-6.6 HG LEU 87 - H LYS 93 far 0 71 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 10104 from nnoeabs.peaks (1.28, 8.67, 113.41 ppm; 5.25 A increased from 4.42 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 104 + H THR 92 OK 100 100 100 100 5.1-5.5 9197/7076=99...(7) HB3 LEU 97 + H THR 92 OK 68 68 100 100 4.8-5.0 10102/2.9=80...(20) QG2 THR 99 - H THR 92 far 0 73 0 - 6.5-7.3 HG LEU 87 - H THR 92 far 0 87 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 10113 from nnoeabs.peaks (4.37, 7.54, 118.97 ppm; 4.76 A increased from 4.01 A): 1 out of 3 assignments used, quality = 0.99: HA ASN 96 + H LEU 95 OK 99 99 100 100 4.5-4.6 7130/7123=95...(13) HA ASP 65 - H LEU 95 far 0 93 0 - 7.4-7.9 HA ASP 30 - H LEU 95 far 0 83 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 10124 from nnoeabs.peaks (8.09, 7.60, 113.11 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.94: H ASN 96 + HD22 ASN 96 OK 94 95 100 99 4.2-4.9 3.9/7145=76, 3.0/3172=73...(4) H ASP 16 - HD22 ASN 96 far 0 100 0 - 9.6-20.1 Violated in 3 structures by 0.03 A. Peak 10125 from nnoeabs.peaks (8.69, 7.65, 117.93 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: H THR 92 - H LEU 97 far 0 89 0 - 5.8-6.3 Violated in 20 structures by 1.39 A. Peak 10126 from nnoeabs.peaks (4.57, 8.08, 116.13 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.92: HA LEU 97 + H ASN 96 OK 92 92 100 100 4.5-4.6 2.9/7149=95, 3.0/9088=65...(12) HA PRO 98 - H ASN 96 far 0 83 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 10127 from nnoeabs.peaks (1.89, 7.65, 117.93 ppm; 4.53 A): 0 out of 5 assignments used, quality = 0.00: HB3 LYS 93 - H LEU 97 far 0 100 0 - 6.2-6.6 HB2 MET 59 - H LEU 97 far 0 71 0 - 6.6-8.4 QE MET 68 - H LEU 97 far 0 95 0 - 6.8-7.3 HB ILE 101 - H LEU 97 far 0 99 0 - 7.9-8.2 HB3 ARG 89 - H LEU 97 far 0 99 0 - 8.8-10.3 Violated in 20 structures by 1.00 A. Peak 10155 from nnoeabs.peaks (8.31, 7.73, 114.05 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: H THR 99 + H SER 100 OK 100 100 100 100 2.8-3.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 10165 from nnoeabs.peaks (0.90, 7.73, 114.05 ppm; 4.94 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 101 + H SER 100 OK 97 97 100 100 2.6-4.0 3.2/9166=71...(16) QG2 ILE 101 + H SER 100 OK 79 95 85 98 5.2-5.7 2.1/9166=84, 4.0/7181=65...(7) QD1 LEU 97 - H SER 100 far 14 92 15 - 5.5-7.5 Violated in 0 structures by 0.00 A. Peak 10168 from nnoeabs.peaks (6.91, 7.43, 121.94 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 10175 from nnoeabs.peaks (4.12, 7.43, 121.94 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.84: HA THR 99 + H ILE 101 OK 84 89 100 94 3.3-3.8 10152=54, 3.6/7181=51...(8) Violated in 0 structures by 0.00 A. Peak 10188 from nnoeabs.peaks (0.89, 8.40, 115.87 ppm; 5.61 A): 2 out of 9 assignments used, quality = 0.99: QG2 ILE 101 + H SER 103 OK 96 96 100 100 1.8-4.1 9189/3.6=83, 9193/4.6=79...(13) QD1 ILE 101 + H SER 103 OK 67 98 80 85 5.0-6.7 10541=31, 10172/4.6=29...(10) QG1 VAL 53 - H LEU 116 far 0 47 0 - 6.5-7.6 QD1 LEU 97 - H SER 103 far 0 93 0 - 6.7-8.8 QG2 ILE 56 - H LEU 116 far 0 25 0 - 7.7-8.9 HB3 LEU 42 - H LEU 116 far 0 29 0 - 7.8-8.4 QD1 LEU 97 - H LEU 116 far 0 44 0 - 9.5-11.2 HB2 LEU 64 - H LEU 116 far 0 32 0 - 9.6-11.0 QG2 VAL 80 - H LEU 116 far 0 52 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10212 from nnoeabs.peaks (7.36, 7.70, 117.43 ppm; 5.27 A increased from 4.96 A): 1 out of 1 assignment used, quality = 0.90: H ARG 109 + H PHE 106 OK 90 90 100 100 4.8-5.1 10207/7237=73...(8) Violated in 0 structures by 0.00 A. Peak 10213 from nnoeabs.peaks (0.76, 7.70, 117.43 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 108 + H PHE 106 OK 96 96 100 100 4.6-5.0 9221/7237=95...(10) QD2 LEU 108 - H PHE 106 far 3 63 5 - 4.7-6.6 QD1 LEU 79 - H PHE 106 far 0 76 0 - 8.1-9.0 QG2 VAL 73 - H PHE 106 far 0 100 0 - 9.1-9.5 QD1 ILE 136 - H PHE 106 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10214 from nnoeabs.peaks (3.73, 7.70, 117.43 ppm; 5.21 A increased from 4.90 A): 1 out of 3 assignments used, quality = 0.92: HA THR 107 + H PHE 106 OK 92 92 100 100 5.1-5.2 3.0/7244=98...(9) HA LEU 108 - H PHE 106 far 0 100 0 - 7.0-7.2 HA ILE 136 - H PHE 106 far 0 85 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 10217 from nnoeabs.peaks (4.02, 7.70, 117.43 ppm; 3.97 A increased from 3.73 A): 2 out of 2 assignments used, quality = 0.94: HB2 SER 103 + H PHE 106 OK 91 99 100 91 3.6-3.9 10148/7239=52...(6) HB THR 107 + H PHE 106 OK 34 100 35 97 4.5-4.9 3454/7244=64...(10) Violated in 0 structures by 0.00 A. Peak 10222 from nnoeabs.peaks (1.14, 8.15, 118.33 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 105 + H THR 107 OK 87 87 100 100 4.3-4.5 3.7/7244=77, 10211=73...(18) QG2 THR 92 - H THR 107 far 0 87 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 10236 from nnoeabs.peaks (6.43, 7.34, 118.51 ppm; 6.05 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + H ARG 109 OK 100 100 100 100 4.4-5.1 2.5/9269=93, 9268/2.9=92...(17) Violated in 0 structures by 0.00 A. Peak 10239 from nnoeabs.peaks (1.21, 7.82, 114.50 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.99: QG2 THR 107 + H THR 110 OK 96 97 100 98 4.4-5.0 9286/7314=72...(9) HB3 LEU 108 + H THR 110 OK 71 73 100 97 4.9-5.2 4.4/7298=74, 3.6/7303=39...(11) Violated in 0 structures by 0.00 A. Peak 10247 from nnoeabs.peaks (6.83, 8.87, 118.99 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HZ2 TRP 88 + H MET 113 OK 97 97 100 100 4.5-5.8 9977/9316=99...(10) HE21 GLN 133 - H MET 113 far 0 65 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 10254 from nnoeabs.peaks (0.42, 8.87, 118.99 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.93: QD2 LEU 132 + H MET 113 OK 78 78 100 100 5.0-5.7 9328/3714=90...(10) HG2 LYS 114 + H MET 113 OK 65 65 100 100 3.6-5.2 2.9/9313=96, ~3776=90...(16) QG2 VAL 82 - H MET 113 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 10287 from nnoeabs.peaks (7.16, 8.38, 115.59 ppm; 6.18 A increased from 5.20 A): 3 out of 3 assignments used, quality = 1.00: QE TYR 115 + H LEU 116 OK 100 100 100 100 5.6-6.3 7432/7433=93...(8) QD TYR 117 + H LEU 116 OK 93 95 100 99 5.5-6.5 7459/4.5=52...(11) QD PHE 106 + H SER 103 OK 28 36 85 93 5.1-7.0 ~10149=64, 10189/4.1=56...(4) Violated in 0 structures by 0.00 A. Peak 10288 from nnoeabs.peaks (6.91, 8.38, 115.59 ppm; 6.07 A): 1 out of 4 assignments used, quality = 0.85: QD TYR 112 + H LEU 116 OK 85 85 100 100 4.1-4.6 3.7/9381=92, 2.7/9379=63...(10) HE21 GLN 111 - H LEU 116 far 0 71 0 - 6.7-10.1 HD2 HIS 14 - H SER 103 far 0 45 0 - 8.9-22.1 HE21 GLN 111 - H SER 103 far 0 30 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 10294 from nnoeabs.peaks (0.59, 8.38, 115.59 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 66 + H LEU 116 OK 96 97 100 100 3.1-4.3 9368/7433=71...(12) QD1 ILE 56 - H LEU 116 far 0 97 0 - 6.8-10.3 QD1 LEU 132 - H LEU 116 far 0 100 0 - 7.9-8.9 QG2 ILE 58 - H SER 103 far 0 49 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10300 from nnoeabs.peaks (0.63, 8.40, 120.32 ppm; 5.35 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 79 + H TYR 117 OK 95 97 100 97 3.9-5.4 8716/4.5=67...(9) QD2 LEU 64 - H TYR 117 far 0 100 0 - 7.6-9.4 QD1 LEU 126 - H TYR 117 far 0 99 0 - 8.0-9.3 Violated in 2 structures by 0.00 A. Peak 10304 from nnoeabs.peaks (7.21, 7.86, 121.00 ppm; 5.35 A increased from 5.04 A): 2 out of 2 assignments used, quality = 0.96: QD PHE 45 + H TYR 119 OK 95 95 100 100 4.4-5.1 2.2/9427=97...(8) HE3 TRP 17 + H TRP 17 OK 26 34 100 76 2.8-5.9 5.9=74, 5.1/6049=6 Violated in 0 structures by 0.00 A. Peak 10305 from nnoeabs.peaks (6.98, 7.86, 121.00 ppm; 5.27 A): 1 out of 5 assignments used, quality = 0.60: HZ PHE 45 + H TYR 119 OK 60 60 100 100 2.6-5.2 2.2/9427=96, 9429/2.8=75...(10) HH2 TRP 17 - H TRP 17 far 0 28 0 - 6.1-8.7 QD PHE 38 - H TYR 119 far 0 90 0 - 8.5-9.7 QE PHE 43 - H TYR 119 far 0 89 0 - 8.7-10.6 HD2 HIS 10 - H TRP 17 far 0 36 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 10306 from nnoeabs.peaks (6.24, 7.86, 121.00 ppm; 6.08 A increased from 5.41 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 119 + H TYR 119 OK 98 98 100 100 5.5-5.9 6.0=100 HZ PHE 38 - H TYR 119 far 0 97 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 10336 from nnoeabs.peaks (7.65, 8.21, 115.50 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.94: H GLU 122 + H ARG 124 OK 94 96 100 98 3.5-4.1 3.1/7540=90, 9452/4.8=42...(6) Violated in 0 structures by 0.00 A. Peak 10340 from nnoeabs.peaks (2.30, 7.46, 120.20 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.94: HG2 GLU 120 + H LEU 126 OK 77 100 100 77 4.5-5.3 9494/7578=37, ~10252=37...(8) HG3 GLU 120 + H LEU 126 OK 74 90 100 82 2.9-3.7 10252/3.0=46...(9) HG2 GLU 131 - H LEU 126 far 0 71 0 - 9.3-10.9 HG3 GLU 81 - H LEU 126 far 0 96 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10351 from nnoeabs.peaks (8.24, 8.97, 114.17 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.98: H GLY 125 + H SER 127 OK 98 98 100 100 4.6-6.0 4.6/7582=97...(5) H ARG 124 - H SER 127 poor 16 71 55 42 6.9-7.9 9475/10349=34, 9476/5.0=10 H THR 74 - H SER 127 far 0 90 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 10354 from nnoeabs.peaks (8.20, 8.30, 115.99 ppm; 4.38 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.90: H GLU 131 + H ASN 128 OK 90 90 100 100 3.9-4.3 10393=85, 4.0/9500=59...(16) H GLY 125 - H ASN 128 far 0 60 0 - 8.1-9.6 H ILE 136 - H ASN 128 far 0 89 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10355 from nnoeabs.peaks (8.96, 8.30, 115.99 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + H ASN 128 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 10365 from nnoeabs.peaks (0.92, 8.97, 114.17 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: QG2 VAL 80 + H SER 127 OK 78 78 100 99 4.2-4.5 9521/4.0=84, 9520/4.0=84 Violated in 0 structures by 0.00 A. Peak 10366 from nnoeabs.peaks (0.81, 8.30, 115.99 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 80 + H ASN 128 OK 90 90 100 100 4.1-4.8 2.1/9523=93...(11) QD2 LEU 126 - H ASN 128 far 0 78 0 - 7.9-8.0 QG2 THR 74 - H ASN 128 far 0 60 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 10373 from nnoeabs.peaks (8.18, 7.72, 115.38 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 131 + HD21 ASN 128 OK 100 100 100 100 2.4-4.8 10374/1.7=75...(14) Violated in 0 structures by 0.00 A. Peak 10374 from nnoeabs.peaks (8.20, 7.00, 115.38 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.93: H GLU 131 + HD22 ASN 128 OK 93 93 100 100 3.8-4.7 10373/1.7=66...(12) Violated in 0 structures by 0.00 A. Peak 10384 from nnoeabs.peaks (4.93, 7.64, 113.38 ppm; 4.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 10386 from nnoeabs.peaks (8.70, 7.64, 113.38 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.92: H ASN 130 + HD21 ASN 130 OK 92 92 100 100 3.4-4.2 2.9/7632=81...(10) Violated in 0 structures by 0.00 A. Peak 10387 from nnoeabs.peaks (8.70, 7.00, 113.38 ppm; 4.90 A increased from 4.61 A): 1 out of 1 assignment used, quality = 0.92: H ASN 130 + HD22 ASN 130 OK 92 92 100 100 4.6-4.8 7627=88, 10386/1.7=83...(9) Violated in 0 structures by 0.00 A. Peak 10388 from nnoeabs.peaks (8.30, 8.68, 117.41 ppm; 5.20 A increased from 4.90 A): 1 out of 1 assignment used, quality = 0.99: H ASN 128 + H ASN 130 OK 99 99 100 100 4.7-5.2 10393/7628=77...(9) Violated in 0 structures by 0.00 A. Peak 10390 from nnoeabs.peaks (8.05, 8.68, 117.41 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.96: H GLN 133 + H ASN 130 OK 96 96 100 100 5.2-5.4 4414/2.9=89...(7) Violated in 0 structures by 0.00 A. Peak 10393 from nnoeabs.peaks (8.31, 8.18, 122.13 ppm; 4.28 A increased from 4.03 A): 1 out of 1 assignment used, quality = 1.00: H ASN 128 + H GLU 131 OK 100 100 100 100 3.9-4.3 10354=80, 9500/7650=58...(16) Violated in 1 structures by 0.00 A. Peak 10399 from nnoeabs.peaks (7.02, 8.18, 122.13 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.83: HD22 ASN 128 + H GLU 131 OK 83 83 100 100 3.8-4.7 1.7/10373=88...(12) HD22 ASN 130 - H GLU 131 far 0 83 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 10403 from nnoeabs.peaks (4.61, 7.73, 121.57 ppm; 4.00 A increased from 3.76 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 129 + H LEU 132 OK 99 100 100 99 3.7-3.8 10267/7667=53...(13) Violated in 0 structures by 0.00 A. Peak 10425 from nnoeabs.peaks (1.49, 7.73, 121.57 ppm; 4.88 A increased from 4.11 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 134 + H LEU 132 OK 93 93 100 100 4.5-4.7 4439/3.6=81...(10) Violated in 0 structures by 0.00 A. Peak 10435 from nnoeabs.peaks (8.06, 6.81, 114.47 ppm; 5.63 A increased from 5.30 A): 1 out of 1 assignment used, quality = 0.81: H GLN 133 + HE21 GLN 133 OK 81 81 100 100 5.3-5.7 2.8/7695=92, ~7703=74...(9) Violated in 2 structures by 0.01 A. Peak 10436 from nnoeabs.peaks (8.21, 6.81, 114.47 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: H ILE 136 + HE21 GLN 133 OK 100 100 100 100 4.4-5.3 4635/9664=76...(10) H ARG 141 - HE21 GLN 133 far 0 93 0 - 8.3-9.6 Violated in 2 structures by 0.00 A. Peak 10437 from nnoeabs.peaks (8.47, 6.81, 114.47 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.78: H ASP 137 + HE21 GLN 133 OK 78 78 100 100 3.4-4.9 4.3/9610=64...(12) Violated in 3 structures by 0.00 A. Peak 10440 from nnoeabs.peaks (4.48, 6.81, 114.47 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.80: HA ASP 137 + HE21 GLN 133 OK 80 81 100 100 4.3-5.7 2.9/10437=75...(8) Violated in 3 structures by 0.07 A. Peak 10441 from nnoeabs.peaks (4.47, 7.79, 114.47 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 137 + HE22 GLN 133 OK 100 100 100 100 3.3-5.5 9679/9607=82...(8) Violated in 4 structures by 0.06 A. Peak 10449 from nnoeabs.peaks (8.44, 7.69, 119.76 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + H ALA 134 OK 100 100 100 100 4.8-4.9 4571/2.8=90...(17) Violated in 0 structures by 0.00 A. Peak 10460 from nnoeabs.peaks (4.47, 8.22, 118.96 ppm; 5.22 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 137 + H ILE 136 OK 99 99 100 100 5.2-5.2 2.9/7759=98...(16) Violated in 1 structures by 0.00 A. Peak 10464 from nnoeabs.peaks (1.35, 8.22, 118.96 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.71: HG LEU 132 + H ILE 136 OK 71 71 100 100 4.4-4.9 2.1/9680=90...(15) HB2 ARG 109 - H ILE 136 far 0 63 0 - 7.4-8.1 HB VAL 82 - H ILE 136 far 0 85 0 - 9.2-9.5 Violated in 2 structures by 0.00 A. Peak 10471 from nnoeabs.peaks (2.44, 8.45, 121.14 ppm; 5.49 A increased from 5.16 A): 2 out of 4 assignments used, quality = 0.94: HG3 GLN 133 + H ASP 137 OK 90 90 100 100 3.9-5.4 4.0/7755=77...(13) HG2 GLN 133 + H ASP 137 OK 41 92 45 99 5.6-6.2 4.0/7755=77...(11) HG3 GLU 131 - H ASP 137 far 0 100 0 - 9.2-9.7 HB3 GLU 131 - H ASP 137 far 0 89 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 10474 from nnoeabs.peaks (3.85, 8.14, 115.13 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 133 - H SER 138 far 0 81 0 - 6.5-6.7 Violated in 20 structures by 2.10 A. Peak 10475 from nnoeabs.peaks (4.00, 8.45, 121.14 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 SER 138 + H ASP 137 OK 100 100 100 100 4.4-4.7 10481=93, 4.0/7776=76...(17) HB2 SER 138 - H ASP 137 far 0 100 0 - 5.8-6.1 Violated in 1 structures by 0.00 A. Peak 10477 from nnoeabs.peaks (6.81, 8.14, 115.13 ppm; 6.49 A increased from 5.47 A): 1 out of 1 assignment used, quality = 0.85: HE21 GLN 133 + H SER 138 OK 85 100 85 100 6.0-7.5 10437/3.2=94...(5) Violated in 3 structures by 0.15 A. Peak 10478 from nnoeabs.peaks (7.72, 8.45, 121.14 ppm; 6.01 A): 0 out of 1 assignment used, quality = 0.00: H LEU 132 - H ASP 137 far 0 100 0 - 8.2-8.4 Violated in 20 structures by 2.30 A. Peak 10483 from nnoeabs.peaks (9.67, 8.14, 115.13 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 10484 from nnoeabs.peaks (4.65, 8.14, 115.13 ppm; 5.55 A increased from 4.68 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 139 + H SER 138 OK 100 100 100 100 5.1-5.3 3.0/7790=99...(9) Violated in 0 structures by 0.00 A. Peak 10491 from nnoeabs.peaks (6.96, 7.93, 119.91 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 139 + H ASN 139 OK 99 99 100 100 1.8-3.6 7802/3.0=73, ~7808=57...(14) Violated in 0 structures by 0.00 A. Peak 10492 from nnoeabs.peaks (8.15, 6.95, 114.43 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.99: H SER 138 + HD21 ASN 139 OK 99 100 100 99 3.4-5.0 7790/10491=75...(9) H LEU 87 - HD21 ASN 139 far 0 57 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 10501 from nnoeabs.peaks (4.50, 8.20, 121.17 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 10509 from nnoeabs.peaks (7.99, 8.19, 120.42 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.39: H ARG 140 + H GLU 142 OK 39 100 100 40 3.9-4.5 10510/3.6=19...(5) H ARG 145 - H GLU 142 far 0 95 0 - 7.3-10.8 Violated in 4 structures by 0.00 A. Peak 10530 from nnoeabs.peaks (0.89, 9.31, 129.85 ppm; 5.99 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + H ALA 60 OK 100 100 100 100 3.3-4.3 10177/2.9=100, ~8316=74...(14) QG2 ILE 101 + H ALA 60 OK 99 99 100 100 3.1-3.7 10140/3.6=88, ~8319=73...(17) QD1 LEU 97 + H ALA 60 OK 99 99 100 100 5.0-5.5 11585/2.9=95, ~11586=84...(14) QD1 LEU 64 - H ALA 60 far 0 60 0 - 7.5-8.7 QG2 ILE 56 - H ALA 60 far 0 76 0 - 8.0-8.8 QG1 VAL 63 - H ALA 60 far 0 87 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 10531 from nnoeabs.peaks (3.60, 9.54, 128.00 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 109 + HE1 TRP 88 OK 96 96 100 100 2.9-3.8 9267/2.8=81, 3.9/8920=70...(23) Violated in 0 structures by 0.00 A. Peak 10532 from nnoeabs.peaks (2.05, 7.73, 114.05 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 98 + H SER 100 OK 99 99 100 100 2.4-4.0 2.3/10145=97...(8) HG3 PRO 98 + H SER 100 OK 99 100 100 99 4.1-5.0 2.3/10145=97...(5) Violated in 0 structures by 0.00 A. Peak 10533 from nnoeabs.peaks (2.04, 7.43, 121.94 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 98 + H ILE 101 OK 99 100 100 99 2.6-3.6 10534/7188=71...(10) HG3 PRO 98 + H ILE 101 OK 86 92 100 93 4.2-5.3 2.3/10146=46...(7) Violated in 0 structures by 0.00 A. Peak 10538 from nnoeabs.peaks (3.86, 8.40, 120.32 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10539 from nnoeabs.peaks (2.99, 8.68, 117.41 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASN 128 + H ASN 130 OK 98 99 100 99 2.4-2.6 10357/7628=52...(12) Violated in 0 structures by 0.00 A. Peak 10557 from nnoeabs.peaks (9.20, 7.34, 118.51 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: H TYR 112 + H ARG 109 OK 100 100 100 100 4.5-4.8 7354/2.9=91, 7353/3.6=79...(9) Violated in 0 structures by 0.00 A. Peak 10558 from nnoeabs.peaks (9.55, 7.34, 118.51 ppm; 5.86 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 88 + H ARG 109 OK 95 95 100 100 3.6-4.2 2.8/9269=87...(20) Violated in 0 structures by 0.00 A. Peak 10559 from nnoeabs.peaks (6.45, 9.19, 121.48 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.85: HH2 TRP 88 + H TYR 112 OK 85 89 100 96 4.4-4.9 8721/9298=63...(6) Violated in 0 structures by 0.00 A. Peak 10562 from nnoeabs.peaks (2.38, 8.97, 125.89 ppm; 6.44 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 59 + H MET 59 OK 100 100 100 100 1.6-4.7 4.7=100 HG3 MET 59 + H MET 59 OK 99 99 100 100 2.5-4.7 4.7=100 HG2 GLN 25 - H MET 59 poor 20 99 35 56 6.4-9.4 8361/11451=36...(4) HG3 GLN 25 - H MET 59 far 0 81 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 10612 from nnoeabs.peaks (7.84, 7.84, 119.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 55 + H ARG 55 OK 100 100 - 100 Peak 10613 from nnoeabs.peaks (8.66, 7.84, 119.00 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 56 + H ARG 55 OK 100 100 100 100 3.9-4.6 4.5=100 H VAL 53 + H ARG 55 OK 62 65 100 95 6.0-6.9 4.0/10618=95 Violated in 0 structures by 0.00 A. Peak 10614 from nnoeabs.peaks (8.26, 7.84, 119.00 ppm; 5.41 A): 0 out of 1 assignment used, quality = 0.00: H LEU 64 - H ARG 55 far 0 71 0 - 9.9-10.8 Violated in 20 structures by 4.86 A. Peak 10615 from nnoeabs.peaks (4.69, 7.84, 119.00 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + H ARG 55 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10616 from nnoeabs.peaks (1.78, 7.84, 119.00 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 55 + H ARG 55 OK 100 100 100 100 2.6-3.8 4.0=100 HG2 PRO 57 - H ARG 55 far 0 100 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 10617 from nnoeabs.peaks (1.54, 7.84, 119.00 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 55 + H ARG 55 OK 98 100 100 98 2.1-5.0 5.1=78, 1416/4.0=39...(13) HG3 ARG 55 + H ARG 55 OK 98 100 100 99 2.9-4.6 5.1=78, 1416/4.0=39...(13) HG3 PRO 57 - H ARG 55 far 0 73 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 10618 from nnoeabs.peaks (0.91, 7.84, 119.00 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.82: QG1 VAL 53 + H ARG 55 OK 82 99 100 83 2.7-4.1 8239=51, 10933/4.5=34...(9) QG2 VAL 63 - H ARG 55 far 0 93 0 - 8.1-8.9 QG1 VAL 63 - H ARG 55 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10619 from nnoeabs.peaks (4.81, 7.84, 119.00 ppm; 3.78 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.95: HA ASN 54 + H ARG 55 OK 95 95 100 100 3.4-3.6 3.6=100 HA TRP 17 - H ARG 55 far 0 100 0 - 8.3-16.9 Violated in 0 structures by 0.00 A. Peak 10620 from nnoeabs.peaks (2.83, 7.84, 119.00 ppm; 6.59 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 54 + H ARG 55 OK 100 100 100 100 2.0-3.4 4.5=100 HE3 LYS 114 - H ARG 55 far 14 92 15 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 10621 from nnoeabs.peaks (2.75, 7.84, 119.00 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASN 54 + H ARG 55 OK 100 100 100 100 2.5-4.0 4.5=100 HE2 LYS 114 - H ARG 55 far 0 97 0 - 6.2-9.8 HB3 PHE 43 - H ARG 55 far 0 100 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 10653 from nnoeabs.peaks (8.54, 8.01, 109.39 ppm; 5.79 A): 2 out of 2 assignments used, quality = 0.89: H MET 46 + H THR 51 OK 74 100 85 87 6.0-6.5 1082/8217=70...(5) H LYS 48 + H THR 51 OK 57 57 100 100 4.7-4.9 9805/6484=83...(8) Violated in 0 structures by 0.00 A. Peak 10670 from nnoeabs.peaks (0.97, 7.39, 115.67 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.96: QG2 THR 51 + H ARG 49 OK 96 96 100 100 3.2-3.9 8192/6472=69...(15) QD1 LEU 116 - H LYS 114 far 0 86 0 - 6.0-7.3 QG2 THR 51 - H LYS 114 far 0 95 0 - 6.4-7.9 HG12 ILE 136 - H LYS 114 far 0 84 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 10676 from nnoeabs.peaks (2.06, 7.99, 119.79 ppm; 5.02 A increased from 4.73 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 52 + H GLN 47 OK 100 100 100 100 4.3-4.8 10674/2.9=86, ~8174=53...(17) HD2 ARG 49 - H GLN 47 far 10 96 10 - 5.1-7.0 HG2 PRO 118 - H GLN 47 far 0 63 0 - 6.9-7.8 HG2 GLU 122 - H GLN 47 far 0 85 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 10679 from nnoeabs.peaks (4.13, 7.99, 119.79 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 10713 from nnoeabs.peaks (1.06, 8.54, 117.25 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.29: QG2 VAL 53 + H MET 46 OK 29 100 30 98 4.9-6.3 10699/1082=67...(8) HB2 LEU 116 - H MET 46 far 0 78 0 - 9.9-11.1 Violated in 20 structures by 1.13 A. Peak 10714 from nnoeabs.peaks (0.54, 8.54, 117.25 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.64: QD1 LEU 42 + H MET 46 OK 64 65 100 97 3.9-4.5 10740=52, ~10508=37...(10) Violated in 0 structures by 0.00 A. Peak 10733 from nnoeabs.peaks (1.01, 8.64, 121.36 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 116 - H LEU 42 far 0 100 0 - 5.7-6.2 QD1 LEU 116 - H LEU 42 far 0 81 0 - 7.8-8.4 Violated in 20 structures by 0.97 A. Peak 10734 from nnoeabs.peaks (0.66, 8.64, 121.36 ppm; 5.71 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 39 + H LEU 42 OK 99 100 100 100 4.8-5.1 8122/6316=78...(11) QD2 LEU 66 - H LEU 42 far 10 99 10 - 6.0-8.6 HB3 LEU 116 - H LEU 42 far 0 90 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 10759 from nnoeabs.peaks (1.05, 8.27, 119.51 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.31: HG2 ARG 35 + H LEU 39 OK 31 85 40 92 4.3-7.4 3.9/6252=57...(14) QD2 LEU 26 - H LEU 39 far 0 73 0 - 6.6-7.2 QG2 VAL 53 - H LEU 39 far 0 100 0 - 8.0-9.9 Violated in 17 structures by 1.19 A. Peak 10764 from nnoeabs.peaks (4.11, 7.21, 115.43 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 33 - H GLU 37 far 0 95 0 - 7.9-8.4 Violated in 20 structures by 4.25 A. Peak 10773 from nnoeabs.peaks (7.88, 7.19, 118.11 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: H PHE 38 + H LYS 36 OK 98 98 100 100 3.7-4.2 6231/3.9=80...(11) Violated in 0 structures by 0.00 A. Peak 10774 from nnoeabs.peaks (8.27, 7.19, 118.11 ppm; 5.66 A): 2 out of 2 assignments used, quality = 1.00: H LEU 39 + H LYS 36 OK 100 100 100 100 4.7-4.9 6253/2.8=88...(16) H ASP 32 + H LYS 36 OK 97 97 100 100 5.0-6.0 11626/6194=86, 10814=71...(7) Violated in 0 structures by 0.00 A. Peak 10775 from nnoeabs.peaks (8.91, 7.19, 118.11 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.90: H LYS 34 + H LYS 36 OK 90 90 100 99 3.4-4.3 6172/6194=72...(11) Violated in 0 structures by 0.00 A. Peak 10776 from nnoeabs.peaks (6.71, 7.19, 118.11 ppm; 5.83 A increased from 5.49 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 27 + H LYS 36 OK 95 95 100 100 5.0-5.8 8101/2.8=89...(16) HZ PHE 43 - H LYS 36 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 10785 from nnoeabs.peaks (3.98, 7.19, 118.11 ppm; 5.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 10786 from nnoeabs.peaks (4.05, 7.19, 118.11 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.88: HA LYS 34 + H LYS 36 OK 70 71 100 99 3.9-4.1 3.6/6194=81...(11) HA GLU 37 + H LYS 36 OK 60 63 100 95 5.0-5.2 10789/2.8=68...(5) HD2 PRO 33 - H LYS 36 far 0 100 0 - 6.4-7.0 HA LEU 26 - H LYS 36 far 0 78 0 - 7.5-9.2 HA LYS 24 - H LYS 36 far 0 97 0 - 8.7-10.7 HA GLN 25 - H LYS 36 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 10787 from nnoeabs.peaks (4.41, 7.19, 118.11 ppm; 4.49 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.97: HA PRO 33 + H LYS 36 OK 97 100 100 97 3.8-4.4 3.6/10775=57...(10) HA ASP 40 - H LYS 36 far 0 97 0 - 8.0-8.5 HA ASP 30 - H LYS 36 far 0 71 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10788 from nnoeabs.peaks (2.41, 7.19, 118.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: HB3 PRO 33 + H LYS 36 OK 83 83 100 100 5.8-6.2 2.3/10787=100...(7) HG2 MET 68 - H LYS 36 far 0 90 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 10795 from nnoeabs.peaks (2.90, 7.31, 121.11 ppm; 4.39 A increased from 3.90 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 32 + H ARG 35 OK 99 99 100 100 2.6-4.5 1.8/10796=87, 9771=58...(10) HD2 ARG 35 + H ARG 35 OK 61 92 70 94 2.1-5.8 3.8/6185=68...(4) Violated in 0 structures by 0.00 A. Peak 10796 from nnoeabs.peaks (2.72, 7.31, 121.11 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.69: HB2 ASP 32 + H ARG 35 OK 69 73 100 93 2.6-4.0 8092/6174=43...(10) HB2 PHE 38 - H ARG 35 far 5 97 5 - 4.6-4.9 Violated in 2 structures by 0.00 A. Peak 10797 from nnoeabs.peaks (1.39, 8.89, 117.43 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.92: HB2 ARG 35 + H LYS 34 OK 92 95 100 97 3.7-5.1 3.6/6174=84...(8) HG2 LYS 36 - H LYS 34 far 4 83 5 - 4.2-7.1 HB3 LEU 39 - H LYS 34 far 0 92 0 - 8.6-10.7 Violated in 2 structures by 0.02 A. Peak 10798 from nnoeabs.peaks (4.63, 8.89, 117.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.97: HA ASP 32 + H LYS 34 OK 97 98 100 99 3.8-3.9 422/433=52, 424/441=47...(15) Violated in 0 structures by 0.00 A. Peak 10803 from nnoeabs.peaks (6.86, 8.89, 117.43 ppm; 6.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 10804 from nnoeabs.peaks (7.05, 8.89, 117.43 ppm; 5.01 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.90: QE PHE 67 + H LYS 34 OK 90 100 100 91 4.5-5.1 10805/6164=61...(4) Violated in 1 structures by 0.01 A. Peak 10806 from nnoeabs.peaks (8.27, 8.89, 117.43 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.95: H ASP 32 + H LYS 34 OK 95 95 100 100 4.2-4.8 3.0/10798=89...(11) H LEU 39 - H LYS 34 far 0 100 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 10811 from nnoeabs.peaks (4.40, 8.26, 125.08 ppm; 4.86 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.99: HA ASP 30 + H ASP 32 OK 98 98 100 100 4.5-4.9 9770=95, 3.0/8087=80...(6) HA PRO 33 + H ASP 32 OK 27 95 30 96 5.3-5.7 3.6/10806=50, ~10799=43...(7) Violated in 0 structures by 0.00 A. Peak 10812 from nnoeabs.peaks (4.50, 8.26, 125.08 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 10814 from nnoeabs.peaks (7.20, 8.26, 125.08 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.98: H LYS 36 + H ASP 32 OK 98 98 100 100 5.0-6.0 6194/11626=90...(7) H GLU 37 - H ASP 32 far 0 87 0 - 7.4-8.2 QD TYR 27 - H ASP 32 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 10815 from nnoeabs.peaks (7.06, 8.26, 125.08 ppm; 6.17 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.80: QE PHE 67 + H ASP 32 OK 80 99 100 80 4.7-6.2 10804/10806=57...(3) H MET 68 - H ASP 32 far 0 99 0 - 8.5-9.3 Violated in 1 structures by 0.00 A. Peak 10821 from nnoeabs.peaks (8.91, 8.26, 125.08 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.92: H LYS 34 + H ASP 32 OK 92 92 100 100 4.2-4.8 10798/3.0=86...(12) Violated in 0 structures by 0.00 A. Peak 10823 from nnoeabs.peaks (7.31, 8.40, 104.72 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: H ASP 30 + H GLY 31 OK 100 100 100 100 1.8-2.1 4.7=100 H ARG 35 + H GLY 31 OK 64 100 95 67 5.1-5.9 11626/6149=67 H PHE 67 - H GLY 31 far 0 81 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 10824 from nnoeabs.peaks (3.07, 8.26, 125.08 ppm; 4.54 A increased from 4.27 A): 1 out of 4 assignments used, quality = 0.98: HB3 ASP 30 + H ASP 32 OK 98 99 100 99 4.0-4.5 1.8/8087=90...(5) HE2 LYS 34 - H ASP 32 far 0 83 0 - 6.9-9.1 HE3 LYS 34 - H ASP 32 far 0 90 0 - 7.3-9.9 HB2 TYR 27 - H ASP 32 far 0 92 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 10827 from nnoeabs.peaks (7.71, 7.31, 109.04 ppm; 5.28 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.96: H GLU 28 + H ASP 30 OK 96 96 100 100 5.2-5.4 6113/6129=85...(9) Violated in 3 structures by 0.01 A. Peak 10849 from nnoeabs.peaks (3.83, 6.91, 119.95 ppm; 5.42 A): 0 out of 2 assignments used, quality = 0.00: HA MET 68 - H LEU 29 far 0 90 0 - 8.2-8.9 HA LEU 66 - H LEU 29 far 0 100 0 - 9.4-10.2 Violated in 20 structures by 2.57 A. Peak 10850 from nnoeabs.peaks (4.05, 6.91, 119.95 ppm; 4.64 A): 2 out of 5 assignments used, quality = 0.99: HA GLN 25 + H LEU 29 OK 90 97 95 98 4.8-5.3 11460/6113=63...(10) HA LEU 26 + H LEU 29 OK 86 87 100 98 3.6-4.1 9769/6124=61...(11) HA LYS 24 - H LEU 29 far 0 99 0 - 6.8-7.2 HA LYS 34 - H LEU 29 far 0 81 0 - 9.4-10.9 HD2 PRO 33 - H LEU 29 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 10853 from nnoeabs.peaks (7.31, 7.70, 113.85 ppm; 5.54 A increased from 4.92 A): 1 out of 3 assignments used, quality = 1.00: H ASP 30 + H GLU 28 OK 100 100 100 100 5.2-5.4 6129/6113=94, 10827=93...(9) H ARG 35 - H GLU 28 far 0 100 0 - 7.5-9.5 H PHE 67 - H GLU 28 far 0 81 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 10856 from nnoeabs.peaks (7.81, 6.91, 119.95 ppm; 5.26 A): 2 out of 2 assignments used, quality = 0.98: H TYR 27 + H LEU 29 OK 93 93 100 100 3.9-4.5 3.1/6113=94, ~10838=44...(15) H LEU 26 + H LEU 29 OK 76 81 100 94 5.2-5.7 2.9/10850=39...(11) Violated in 0 structures by 0.00 A. Peak 10859 from nnoeabs.peaks (4.06, 7.70, 113.85 ppm; 4.03 A): 3 out of 3 assignments used, quality = 1.00: HA GLN 25 + H GLU 28 OK 92 93 100 98 3.2-3.5 11460=80, 8052/311=32...(15) HA LEU 26 + H GLU 28 OK 87 93 100 93 3.8-4.1 4.8/11460=37...(14) HA LYS 24 + H GLU 28 OK 69 100 75 92 4.3-4.7 11347/3.1=48...(9) Violated in 0 structures by 0.00 A. Peak 10866 from nnoeabs.peaks (0.94, 7.83, 117.77 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.84: QG2 VAL 63 + H LEU 26 OK 84 85 100 99 3.2-3.9 8367=73, 2.1/9832=50...(14) QD1 LEU 29 - H LEU 26 far 9 90 10 - 4.3-5.1 QD1 LEU 29 - H TYR 27 far 3 61 5 - 4.4-5.5 HG3 ARG 35 - H TYR 27 far 0 63 0 - 5.2-8.1 QG2 VAL 63 - H TYR 27 far 0 56 0 - 5.4-6.1 HG3 ARG 35 - H LEU 26 far 0 92 0 - 6.7-10.0 HB2 LEU 64 - H LEU 26 far 0 65 0 - 9.5-10.1 Violated in 1 structures by 0.00 A. Peak 10867 from nnoeabs.peaks (0.91, 7.83, 117.77 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: QD2 LEU 29 + H LEU 26 OK 99 100 100 99 3.0-3.5 10851/2.9=36, ~8060=33...(25) QG1 VAL 63 + H LEU 26 OK 98 100 100 99 3.3-3.9 2.1/8367=61, 9832=53...(17) QG2 VAL 63 + H LEU 26 OK 91 92 100 99 3.2-3.9 8367=72, 2.1/9832=45...(15) QD2 LEU 29 + H TYR 27 OK 69 74 100 94 3.9-4.3 10834/3.1=40...(22) QG2 VAL 63 - H TYR 27 far 0 63 0 - 5.4-6.1 QG1 VAL 63 - H TYR 27 far 0 73 0 - 5.6-6.1 QG1 VAL 53 - H LEU 26 far 0 99 0 - 7.5-8.4 QG1 VAL 53 - H TYR 27 far 0 72 0 - 8.8-9.6 HB2 LEU 64 - H LEU 26 far 0 99 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10868 from nnoeabs.peaks (0.60, 7.83, 117.77 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.99: QD1 ILE 56 + H LEU 26 OK 99 100 100 100 3.5-5.3 11464/6083=63...(13) QD1 ILE 56 - H TYR 27 poor 15 74 20 - 5.3-7.1 QD1 LEU 66 - H LEU 26 far 0 71 0 - 7.7-8.7 QG2 ILE 58 - H LEU 26 far 0 76 0 - 8.4-8.9 QD1 LEU 66 - H TYR 27 far 0 45 0 - 9.2-9.9 Violated in 2 structures by 0.03 A. Peak 10869 from nnoeabs.peaks (0.03, 7.83, 117.77 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + H LEU 26 OK 100 100 100 100 4.4-4.8 8113/6083=73...(16) QD1 LEU 39 + H TYR 27 OK 73 73 100 100 3.8-4.4 8046/3.0=88...(22) Violated in 0 structures by 0.00 A. Peak 10895 from nnoeabs.peaks (8.28, 7.83, 117.77 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.96: H GLN 25 + H LEU 26 OK 90 98 100 91 3.0-3.1 4.7=60, 4.0/6075=22...(16) H GLN 25 + H TYR 27 OK 63 70 100 90 3.9-4.2 3.6/11347=41, 2.9/202=28...(16) H LEU 64 - H LEU 26 far 0 99 0 - 7.3-7.8 H LEU 39 - H TYR 27 far 0 67 0 - 8.1-8.8 H ASP 32 - H TYR 27 far 0 51 0 - 8.4-9.7 H LEU 39 - H LEU 26 far 0 96 0 - 9.2-10.0 H LEU 64 - H TYR 27 far 0 72 0 - 9.9-10.3 H THR 18 - H LEU 26 far 0 85 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 10916 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.25 A): 4 out of 4 assignments used, quality = 1.00: HB2 GLN 25 + H LEU 26 OK 98 99 100 100 2.1-3.8 4.6=78, 9830/8367=48...(26) HG LEU 29 + H LEU 26 OK 88 89 100 99 4.2-4.8 9769/2.9=58, ~8060=44...(17) HG LEU 29 + H TYR 27 OK 56 60 100 94 3.8-4.4 9769/3.6=51...(12) HB2 GLN 25 + H TYR 27 OK 22 71 35 88 4.5-5.6 2.9/202=32, ~11460=30...(13) Violated in 0 structures by 0.00 A. Peak 10920 from nnoeabs.peaks (8.27, 8.27, 115.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 25 + H GLN 25 OK 100 100 - 100 Peak 10921 from nnoeabs.peaks (7.83, 8.27, 115.70 ppm; 6.25 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 26 + H GLN 25 OK 100 100 100 100 3.0-3.1 4.7=100 H TYR 27 + H GLN 25 OK 99 99 100 100 3.9-4.2 11347/3.6=79, ~11460=67...(17) H TRP 17 - H GLN 25 far 10 97 10 - 6.5-12.7 Violated in 0 structures by 0.00 A. Peak 10922 from nnoeabs.peaks (4.05, 8.27, 115.70 ppm; 5.88 A): 3 out of 4 assignments used, quality = 1.00: * HA GLN 25 + H GLN 25 OK 99 99 100 100 2.7-2.7 2.9=100 HA LYS 24 + H GLN 25 OK 97 97 100 100 3.4-3.6 3.6=100 HA LEU 26 + H GLN 25 OK 77 78 100 98 5.5-5.6 2.9/10895=55...(14) HA VAL 63 - H GLN 25 far 0 76 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 10923 from nnoeabs.peaks (2.10, 8.27, 115.70 ppm; 5.47 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + H GLN 25 OK 100 100 100 100 2.2-2.6 4.0=100 HB2 LEU 26 + H GLN 25 OK 65 73 100 88 4.8-5.0 3.9/10895=46...(11) HB3 GLN 62 - H GLN 25 far 0 63 0 - 6.8-9.0 HB3 LYS 36 - H GLN 25 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 10924 from nnoeabs.peaks (2.40, 8.27, 115.70 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 25 + H GLN 25 OK 100 100 100 100 4.4-4.6 4.9=100 * HG2 GLN 25 + H GLN 25 OK 87 87 100 100 4.4-4.6 4.9=100 HG3 MET 11 - H GLN 25 far 0 57 0 - 9.0-21.9 Violated in 0 structures by 0.00 A. Peak 10933 from nnoeabs.peaks (7.94, 6.89, 111.59 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 10934 from nnoeabs.peaks (7.92, 7.50, 111.59 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 10935 from nnoeabs.peaks (0.93, 7.50, 111.59 ppm; 3.69 A): 3 out of 8 assignments used, quality = 0.95: QD2 LEU 29 + HE22 GLN 25 OK 88 90 100 97 1.8-3.6 8073=65, 10936/1.7=50...(15) QG2 VAL 63 + HE22 GLN 25 OK 37 100 40 93 2.6-5.6 9867/4.4=38, 9830/4.4=34...(14) QG1 VAL 63 + HE22 GLN 25 OK 32 73 50 86 2.2-5.2 9873/4.4=24...(13) HG3 ARG 35 - HE22 GLN 25 far 0 57 0 - 6.4-11.7 QG2 THR 51 - HE21 GLN 47 far 0 24 0 - 6.8-8.5 QG1 VAL 53 - HE21 GLN 47 far 0 30 0 - 7.4-10.3 HB2 LEU 64 - HE22 GLN 25 far 0 96 0 - 7.9-10.3 QG1 VAL 53 - HE22 GLN 25 far 0 71 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 10936 from nnoeabs.peaks (0.93, 6.89, 111.59 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.67: QD2 LEU 29 + HE21 GLN 25 OK 55 90 65 94 1.9-4.9 8073/1.7=55, 8066/3.5=28...(14) QG1 VAL 63 + HE21 GLN 25 OK 26 73 40 88 2.8-5.3 9873/4.4=24, 8361/3.5=19...(15) QG2 VAL 63 - HE21 GLN 25 far 5 100 5 - 1.8-6.2 QG1 VAL 53 - HE21 GLN 25 far 0 71 0 - 7.2-12.9 HB2 LEU 64 - HE21 GLN 25 far 0 96 0 - 7.5-10.5 HG3 ARG 35 - HE21 GLN 25 far 0 57 0 - 7.6-13.3 QG2 THR 51 - HE22 GLN 47 far 0 24 0 - 7.7-9.3 QG1 VAL 53 - HE22 GLN 47 far 0 30 0 - 7.9-10.5 Violated in 4 structures by 0.01 A. Peak 10941 from nnoeabs.peaks (0.90, 8.27, 115.70 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 63 + H GLN 25 OK 100 100 100 100 3.2-4.3 9873/4.0=99, 9832/4.7=89...(11) QD2 LEU 29 + H GLN 25 OK 97 97 100 100 4.8-5.4 8958/2.9=89, 8073/6.4=69...(13) QG2 VAL 63 + H GLN 25 OK 78 78 100 100 4.5-5.4 9867/4.0=67, 9830/4.0=66...(14) QG1 VAL 53 - H GLN 25 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 10942 from nnoeabs.peaks (6.55, 6.55, 109.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 22 + HE22 GLN 22 OK 100 100 - 100 Peak 10954 from nnoeabs.peaks (8.15, 8.35, 119.98 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: H HIS 14 + H ASP 13 OK 99 99 100 100 1.9-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 10955 from nnoeabs.peaks (7.84, 8.35, 119.98 ppm; 5.03 A): 0 out of 1 assignment used, quality = 0.00: H TRP 17 - H ASP 13 far 5 100 5 - 5.4-10.3 Violated in 20 structures by 2.90 A. Peak 10965 from nnoeabs.peaks (8.21, 8.21, 122.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + H MET 11 OK 100 100 - 100 Peak 10968 from nnoeabs.peaks (8.02, 8.21, 122.93 ppm; 6.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 10969 from nnoeabs.peaks (4.66, 8.21, 122.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + H MET 11 OK 100 100 100 100 2.3-2.9 2.9=100 HA GLN 62 - H MET 11 far 0 100 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 10970 from nnoeabs.peaks (3.11, 8.21, 122.93 ppm; 5.71 A): 1 out of 1 assignment used, quality = 0.99: HB3 HIS 10 + H MET 11 OK 99 99 100 100 1.9-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 10971 from nnoeabs.peaks (2.44, 8.21, 122.93 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HG2 MET 11 + H MET 11 OK 100 100 100 100 2.7-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 10972 from nnoeabs.peaks (2.38, 8.21, 122.93 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: HG3 MET 11 + H MET 11 OK 100 100 100 100 1.8-4.9 4.9=89, 16/2.9=88...(12) Violated in 3 structures by 0.01 A. Peak 10973 from nnoeabs.peaks (1.96, 8.21, 122.93 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 11 + H MET 11 OK 100 100 100 100 2.1-3.5 4.0=100 HB2 LYS 61 - H MET 11 far 0 100 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 10974 from nnoeabs.peaks (1.81, 8.21, 122.93 ppm; 3.95 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + H MET 11 OK 100 100 100 100 3.0-3.9 4.0=95, 3.0/10972=45...(10) HB3 LYS 24 - H MET 11 far 0 87 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 10975 from nnoeabs.peaks (3.61, 8.21, 122.93 ppm; 6.26 A): 1 out of 2 assignments used, quality = 0.63: HD2 PRO 12 + H MET 11 OK 63 63 100 100 4.2-4.8 4.8=100 HA LYS 61 - H MET 11 far 0 95 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 10976 from nnoeabs.peaks (4.35, 8.21, 122.93 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 12 - H MET 11 lone 2 71 100 2 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 10977 from nnoeabs.peaks (3.06, 8.21, 122.93 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.97: HB2 HIS 10 + H MET 11 OK 97 97 100 100 2.1-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 10982 from nnoeabs.peaks (6.90, 6.55, 109.64 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 22 + HE22 GLN 22 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 25 - HE22 GLN 22 far 0 99 0 - 7.0-13.2 H LEU 29 - HE22 GLN 22 far 0 97 0 - 7.3-9.9 HZ PHE 23 - HE22 GLN 22 far 0 85 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 10983 from nnoeabs.peaks (6.90, 6.90, 109.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 22 + HE21 GLN 22 OK 100 100 - 100 HE21 GLN 111 + HE21 GLN 111 OK 63 63 - 100 Peak 10984 from nnoeabs.peaks (6.55, 6.90, 109.64 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 22 + HE21 GLN 22 OK 100 100 100 100 1.7-1.7 1.7=100 HZ3 TRP 88 - HE21 GLN 111 far 0 46 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 10985 from nnoeabs.peaks (7.83, 6.55, 109.64 ppm; 5.84 A): 1 out of 3 assignments used, quality = 0.77: H TYR 27 + HE22 GLN 22 OK 77 100 100 78 3.7-5.9 4.6/11177=64...(3) H LEU 26 - HE22 GLN 22 poor 11 100 45 24 4.4-7.7 4792/11177=18, 11359/11285=6 H TRP 17 - HE22 GLN 22 far 0 95 0 - 9.2-15.5 Violated in 1 structures by 0.00 A. Peak 10987 from nnoeabs.peaks (1.21, 6.65, 109.69 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.96: QG2 THR 107 + HE22 GLN 111 OK 96 96 100 100 3.4-5.4 11588=93, 9254/3.5=92...(8) HG13 ILE 56 - HE22 GLN 111 far 0 99 0 - 7.6-10.9 HG12 ILE 56 - HE22 GLN 111 far 0 99 0 - 8.5-12.1 HB3 LEU 108 - HE22 GLN 111 far 0 78 0 - 8.7-10.4 QD1 LEU 26 - HE22 GLN 111 far 0 60 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 10988 from nnoeabs.peaks (1.06, 6.65, 109.69 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.89: HG3 LYS 114 + HE22 GLN 111 OK 69 100 100 69 5.0-7.3 10267/5.9=52...(4) QG2 THR 110 + HE22 GLN 111 OK 64 65 100 98 1.9-4.3 4.4/7345=65...(8) QG2 VAL 53 - HE22 GLN 111 lone 2 100 55 4 5.2-10.6 9287/7350=2 QD2 LEU 26 - HE22 GLN 111 far 0 89 0 - 9.3-11.6 HB2 LEU 116 - HE22 GLN 111 far 0 78 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 11022 from nnoeabs.peaks (0.65, 8.97, 125.89 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 64 + H MET 59 OK 87 89 100 98 4.7-5.3 11013/6.2=63...(11) QD2 LEU 66 - H MET 59 far 12 83 15 - 6.3-9.3 QD2 LEU 39 - H MET 59 far 0 85 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 11024 from nnoeabs.peaks (-1.12, 7.53, 120.51 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + H ILE 91 OK 100 100 100 100 4.1-4.3 11029/2986=78...(18) Violated in 0 structures by 0.00 A. Peak 11053 from nnoeabs.peaks (4.64, 8.35, 119.98 ppm; 5.37 A increased from 4.78 A): 1 out of 3 assignments used, quality = 0.87: HA MET 11 + H ASP 13 OK 87 89 100 98 4.5-5.5 4.8/6003=80...(5) HA GLN 62 - H ASP 13 far 0 93 0 - 6.5-10.7 HA ASP 16 - H ASP 13 far 0 78 0 - 6.7-10.2 Violated in 1 structures by 0.00 A. Peak 11082 from nnoeabs.peaks (1.96, 7.46, 120.20 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.92: HB3 ARG 124 + H LEU 126 OK 92 92 100 100 2.1-2.9 1.8/11083=89...(12) HB3 GLU 122 - H LEU 126 far 0 87 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 11083 from nnoeabs.peaks (1.80, 7.46, 120.20 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 124 + H LEU 126 OK 100 100 100 100 3.2-4.3 1.8/11082=72...(7) HB VAL 80 - H LEU 126 far 0 92 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 11084 from nnoeabs.peaks (1.69, 7.46, 120.20 ppm; 5.41 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.65: HG2 ARG 124 + H LEU 126 OK 65 65 100 100 4.3-5.3 10257/7578=83...(9) Violated in 0 structures by 0.00 A. Peak 11111 from nnoeabs.peaks (0.67, 8.12, 110.38 ppm; 5.39 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.85: QD2 LEU 66 + H TYR 115 OK 85 100 85 100 4.7-6.5 2.1/9368=92...(13) HB3 LEU 116 - H TYR 115 poor 19 96 20 - 5.7-6.1 QD2 LEU 39 - H TYR 115 far 0 100 0 - 8.1-8.5 QD1 ILE 83 - H TYR 115 far 0 99 0 - 8.3-9.3 Violated in 3 structures by 0.15 A. Peak 11112 from nnoeabs.peaks (0.91, 8.12, 110.38 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 53 + H TYR 115 OK 99 99 100 100 6.1-7.0 9834/7431=98...(8) HB2 LEU 108 - H TYR 115 far 0 89 0 - 8.5-9.2 QG2 ILE 91 - H TYR 115 far 0 92 0 - 9.2-9.7 QG2 VAL 63 - H TYR 115 far 0 92 0 - 9.3-10.6 HB2 LEU 64 - H TYR 115 far 0 99 0 - 9.7-10.6 Violated in 6 structures by 0.03 A. Peak 11186 from nnoeabs.peaks (0.03, 7.82, 117.34 ppm; 5.79 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + H TYR 27 OK 100 100 100 100 3.8-4.4 8046/3.0=98...(22) QD1 LEU 39 + H LEU 26 OK 73 73 100 100 4.4-4.8 10905/3.9=73...(17) Violated in 0 structures by 0.00 A. Peak 11187 from nnoeabs.peaks (0.95, 7.82, 117.34 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.54: QG2 VAL 63 + H LEU 26 OK 54 55 100 99 3.2-3.9 8367=74, 2.1/9832=67...(13) QD1 LEU 29 - H LEU 26 poor 13 63 20 - 4.3-5.1 QD1 LEU 29 - H TYR 27 far 5 92 5 - 4.4-5.5 HG3 ARG 35 - H TYR 27 far 0 93 0 - 5.2-8.1 QG2 VAL 63 - H TYR 27 far 0 83 0 - 5.4-6.1 HG3 ARG 35 - H LEU 26 far 0 64 0 - 6.7-10.0 HB2 LEU 64 - H LEU 26 far 0 39 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 11210 from nnoeabs.peaks (3.54, 7.82, 115.84 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.76: HB2 PHE 45 + H SER 44 OK 76 81 100 95 4.4-4.7 4.4/6355=60, ~6368=52...(7) HD3 PRO 52 - H SER 44 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 11213 from nnoeabs.peaks (0.69, 8.76, 116.67 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.90: QD2 LEU 39 + H PHE 43 OK 72 78 100 92 4.7-5.3 8122/6330=46...(9) QD2 LEU 66 + H PHE 43 OK 63 81 85 92 4.7-7.4 8405/6330=52...(8) HB3 LEU 116 - H PHE 43 far 0 97 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 11231 from nnoeabs.peaks (0.79, 7.29, 113.07 ppm; 5.68 A increased from 4.78 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 95 + H PHE 67 OK 97 97 100 100 5.4-5.6 8443/6659=93...(16) QD1 LEU 95 - H PHE 67 far 6 60 10 - 6.1-6.7 HG LEU 42 - H PHE 67 far 0 63 0 - 7.5-8.5 QD2 LEU 72 - H PHE 67 far 0 68 0 - 7.6-7.9 QG2 THR 74 - H PHE 67 far 0 100 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 11232 from nnoeabs.peaks (0.89, 7.29, 113.07 ppm; 4.44 A): 2 out of 7 assignments used, quality = 0.71: QD2 LEU 29 + H PHE 67 OK 62 63 100 98 4.1-4.6 8380/6646=57...(16) QD1 LEU 64 + H PHE 67 OK 24 65 70 53 4.7-5.4 11155/3.6=29...(3) QG2 ILE 56 - H PHE 67 far 0 81 0 - 6.2-7.2 HB3 LEU 42 - H PHE 67 far 0 87 0 - 6.5-7.2 QG1 VAL 53 - H PHE 67 far 0 85 0 - 7.6-8.1 QG1 VAL 63 - H PHE 67 far 0 83 0 - 7.9-8.5 QD1 LEU 97 - H PHE 67 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 11233 from nnoeabs.peaks (1.05, 7.29, 113.07 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.80: QD2 LEU 26 + H PHE 67 OK 80 81 100 100 3.2-3.8 2.1/8408=76...(18) HG2 ARG 35 - H PHE 67 far 0 90 0 - 4.8-8.5 QG2 VAL 53 - H PHE 67 far 0 100 0 - 7.5-8.7 HB2 LEU 116 - H PHE 67 far 0 87 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 11234 from nnoeabs.peaks (1.81, 7.29, 113.07 ppm; 5.01 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.90: HB3 MET 68 + H PHE 67 OK 90 90 100 100 4.7-5.0 3.6/6659=88, 4.4/6660=60...(12) HG2 PRO 57 - H PHE 67 far 0 73 0 - 9.0-9.9 HB3 LEU 72 - H PHE 67 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 11235 from nnoeabs.peaks (3.87, 7.31, 121.11 ppm; 5.24 A increased from 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + H ARG 35 OK 100 100 100 100 5.0-5.2 2.8/6194=97, 10783=95...(12) HA MET 68 - H ARG 35 far 0 68 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 11242 from nnoeabs.peaks (0.01, 7.19, 118.11 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 39 + H LYS 36 OK 99 99 100 100 4.6-5.5 8104/2.8=90...(27) Violated in 0 structures by 0.00 A. Peak 11245 from nnoeabs.peaks (4.62, 8.21, 122.93 ppm; 3.61 A increased from 3.40 A): 1 out of 1 assignment used, quality = 0.96: * HA HIS 10 + H MET 11 OK 96 96 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 11250 from nnoeabs.peaks (2.76, 9.98, 128.55 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11251 from nnoeabs.peaks (4.32, 9.98, 128.55 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 12 + HE1 TRP 17 OK 100 100 100 100 2.0-5.7 2.3/8040=100...(10) HA ILE 56 - HE1 TRP 17 far 0 97 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 11255 from nnoeabs.peaks (1.90, 9.19, 124.99 ppm; 6.80 A increased from 6.08 A): 3 out of 5 assignments used, quality = 0.97: QE MET 68 + H ASP 65 OK 81 97 100 83 6.6-7.1 8450/6630=58...(4) HB3 LEU 69 + H ASP 65 OK 78 99 80 98 6.9-7.5 11377/6626=78...(6) HB2 MET 59 + H ASP 65 OK 39 78 70 72 5.1-8.0 1.8/8389=36...(7) HB3 GLN 111 - H ASP 65 far 0 100 0 - 7.8-8.8 HB2 GLN 62 - H ASP 65 far 0 60 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 11256 from nnoeabs.peaks (1.68, 7.49, 118.24 ppm; 5.03 A increased from 4.47 A): 1 out of 6 assignments used, quality = 0.93: HB VAL 71 + H TYR 70 OK 93 93 100 100 4.9-5.0 2.1/8483=92, 3.8/6722=82...(7) HB2 MET 68 - H TYR 70 far 0 87 0 - 5.7-5.9 HB2 LEU 95 - H TYR 70 far 0 93 0 - 7.6-8.0 HG2 ARG 124 - H TYR 70 far 0 89 0 - 7.9-9.1 HB3 LEU 95 - H TYR 70 far 0 76 0 - 9.0-9.4 HG LEU 97 - H TYR 70 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11257 from nnoeabs.peaks (3.73, 8.00, 116.53 ppm; 6.22 A): 2 out of 3 assignments used, quality = 0.99: HB THR 74 + H VAL 73 OK 97 97 100 100 6.4-6.5 2.8/8572=97, 6781/3.2=93...(12) HA ILE 91 + H VAL 73 OK 73 73 100 100 4.2-4.7 3.2/8580=97, 4.2/8577=92...(15) HA LEU 108 - H VAL 73 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 11259 from nnoeabs.peaks (4.64, 7.82, 114.50 ppm; 5.49 A): 2 out of 2 assignments used, quality = 1.00: * HG1 THR 110 + H THR 110 OK 100 100 100 100 2.3-4.1 5.0=100 HA GLN 111 + H THR 110 OK 94 100 100 94 5.2-5.5 3.6/7317=69...(5) Violated in 0 structures by 0.00 A. Peak 11274 from nnoeabs.peaks (8.28, 7.84, 121.56 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.76: H THR 18 + H TRP 17 OK 76 76 100 100 1.9-4.6 4.7=100 H GLN 25 - H TRP 17 poor 20 100 20 - 6.5-12.7 H ASN 128 - H ALA 135 far 0 23 0 - 7.8-8.2 H LEU 64 - H TRP 17 far 0 97 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 11275 from nnoeabs.peaks (4.97, 7.84, 121.56 ppm; 5.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 11276 from nnoeabs.peaks (8.30, 8.30, 113.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 18 + H THR 18 OK 100 100 - 100 H THR 99 + H THR 99 OK 81 81 - 100 Peak 11278 from nnoeabs.peaks (4.29, 8.30, 113.54 ppm; 4.90 A): 3 out of 6 assignments used, quality = 1.00: * HA THR 18 + H THR 18 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 100 + H THR 99 OK 64 83 100 77 5.3-5.4 9161/4.0=70...(3) HB THR 99 + H THR 99 OK 49 49 100 100 2.5-3.0 3.8=100 HA ARG 89 - H THR 99 far 13 88 15 - 5.5-5.9 HA LEU 95 - H THR 99 far 0 62 0 - 9.2-11.1 HA ILE 56 - H THR 18 far 0 90 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 11279 from nnoeabs.peaks (4.40, 8.30, 113.54 ppm; 5.62 A): 1 out of 2 assignments used, quality = 0.90: * HB THR 18 + H THR 18 OK 90 90 100 100 2.7-3.9 3.9=100 HA ASN 96 - H THR 99 far 0 60 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 11281 from nnoeabs.peaks (1.15, 8.30, 113.54 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * QG2 THR 18 + H THR 18 OK 99 99 100 100 2.0-3.6 4.0=100 QG2 THR 92 + H THR 99 OK 85 85 100 100 3.8-5.5 10163/3.0=99...(10) QB ALA 105 - H THR 99 far 0 47 0 - 7.8-8.7 QD1 LEU 69 - H THR 99 far 0 69 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 11282 from nnoeabs.peaks (4.81, 8.30, 113.54 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 17 + H THR 18 OK 100 100 100 100 2.2-3.6 3.6=100 HA ASN 54 - H THR 18 far 0 90 0 - 8.4-16.1 Violated in 0 structures by 0.00 A. Peak 11283 from nnoeabs.peaks (3.77, 6.55, 109.64 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: HA TYR 27 - HE22 GLN 22 far 8 76 10 - 4.6-7.5 QA GLY 2 - HE22 GLN 22 far 0 87 0 - 9.0-42.7 Violated in 20 structures by 1.76 A. Peak 11284 from nnoeabs.peaks (2.16, 6.55, 109.64 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 29 - HE22 GLN 22 far 0 99 0 - 6.8-10.2 HB2 GLN 25 - HE22 GLN 22 far 0 100 0 - 7.0-9.4 Violated in 20 structures by 2.18 A. Peak 11285 from nnoeabs.peaks (1.61, 6.55, 109.64 ppm; 6.01 A): 1 out of 3 assignments used, quality = 0.64: HD2 LYS 24 + HE22 GLN 22 OK 64 90 100 71 3.7-6.2 3.0/11293=60, 11359/10985=26 HB3 LEU 26 - HE22 GLN 22 poor 15 76 20 - 4.1-8.6 HG3 LYS 36 - HE22 GLN 22 far 0 85 0 - 7.2-11.1 Violated in 1 structures by 0.01 A. Peak 11286 from nnoeabs.peaks (0.58, 6.55, 109.64 ppm; 5.73 A): 0 out of 3 assignments used, quality = 0.00: QD1 ILE 56 - HE22 GLN 22 poor 17 85 20 - 5.3-10.0 QD1 ILE 58 - HE22 GLN 22 far 0 83 0 - 9.0-11.7 QD1 LEU 66 - HE22 GLN 22 far 0 100 0 - 9.9-13.9 Reference assignment not found: QG2 ILE 58 - HE22 GLN 22 Violated in 18 structures by 1.40 A. Peak 11287 from nnoeabs.peaks (1.99, 8.22, 110.83 ppm; 6.29 A increased from 5.59 A): 2 out of 3 assignments used, quality = 0.98: HB3 GLU 75 + H THR 74 OK 97 97 100 100 5.9-6.0 3.9/6790=99, ~6795=94...(14) HB3 ARG 124 + H THR 74 OK 26 96 30 91 6.6-7.6 9495/9496=76...(3) HB3 GLU 90 - H THR 74 far 0 85 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 11288 from nnoeabs.peaks (1.85, 8.22, 110.83 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB3 LYS 76 + H THR 74 OK 99 99 100 100 5.2-5.7 8627/6790=94...(8) HG LEU 69 + H THR 74 OK 99 99 100 100 6.7-7.2 8597/2184=95, ~9922=78...(5) HB3 LEU 126 + H THR 74 OK 58 97 60 100 7.2-8.0 3.1/9496=97, ~9493=80...(11) HB3 MET 68 - H THR 74 far 0 63 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 11290 from nnoeabs.peaks (0.56, 6.55, 109.64 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: ! QD1 ILE 58 - HE22 GLN 22 far 0 100 0 - 9.0-11.7 QD1 LEU 66 - HE22 GLN 22 far 0 87 0 - 9.9-13.9 Violated in 20 structures by 5.43 A. Peak 11292 from nnoeabs.peaks (0.93, 6.55, 109.64 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 63 - HE22 GLN 22 far 15 100 15 - 6.7-9.8 QD2 LEU 29 - HE22 GLN 22 far 9 93 10 - 6.4-9.2 QG1 VAL 63 - HE22 GLN 22 far 8 78 10 - 7.3-9.6 QG1 VAL 53 - HE22 GLN 22 far 0 76 0 - 8.0-11.7 Violated in 9 structures by 0.17 A. Peak 11293 from nnoeabs.peaks (1.31, 6.55, 109.64 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.86: HG3 LYS 24 + HE22 GLN 22 OK 86 99 100 87 4.9-6.8 3.0/11285=87 Violated in 2 structures by 0.00 A. Peak 11294 from nnoeabs.peaks (3.15, 6.55, 109.64 ppm; 6.22 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 39 - HE22 GLN 22 far 0 95 0 - 8.5-13.5 HB2 TRP 17 - HE22 GLN 22 far 0 100 0 - 9.1-17.4 Violated in 20 structures by 4.35 A. Peak 11295 from nnoeabs.peaks (4.53, 6.55, 109.64 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 28 - HE22 GLN 22 far 0 83 0 - 7.7-10.1 Violated in 20 structures by 2.05 A. Peak 11297 from nnoeabs.peaks (2.21, 7.31, 109.04 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLU 28 - H ASP 30 far 0 96 0 - 5.3-6.4 HG2 GLU 28 - H ASP 30 far 0 92 0 - 5.9-6.6 HG2 GLU 37 - H ASP 30 far 0 63 0 - 9.8-11.9 Violated in 20 structures by 0.68 A. Peak 11301 from nnoeabs.peaks (3.94, 6.89, 111.59 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HA LEU 29 + HE21 GLN 25 OK 95 100 100 95 2.3-6.4 4.0/10936=67...(5) HA LYS 48 + HE22 GLN 47 OK 38 47 100 80 3.0-7.0 9821/3.5=48, 9821/3.5=46 Violated in 0 structures by 0.00 A. Peak 11302 from nnoeabs.peaks (3.96, 7.50, 111.59 ppm; 5.62 A): 2 out of 3 assignments used, quality = 0.90: HA LEU 29 + HE22 GLN 25 OK 84 92 95 96 2.1-6.3 372/8073=89...(4) HA LYS 48 + HE21 GLN 47 OK 37 51 100 73 2.2-6.1 10439/3.5=46...(3) HA3 GLY 94 - HE22 GLN 25 far 0 100 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 11369 from nnoeabs.peaks (1.79, 8.27, 115.70 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 24 + H GLN 25 OK 100 100 100 100 2.1-3.8 4.6=100 HB3 ARG 35 - H GLN 25 far 0 71 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 11381 from nnoeabs.peaks (2.95, 6.91, 119.95 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB3 PHE 67 + H LEU 29 OK 97 100 100 97 4.9-5.8 10536/6125=89...(8) HB3 TYR 27 + H LEU 29 OK 90 90 100 100 5.2-5.7 4.7/6113=96...(5) HB2 ASP 30 + H LEU 29 OK 71 71 100 100 5.1-6.7 3.8/6129=100, ~2748=19...(6) Violated in 0 structures by 0.00 A. Peak 11383 from nnoeabs.peaks (5.94, 7.31, 109.04 ppm; 5.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 11387 from nnoeabs.peaks (6.95, 8.30, 122.72 ppm; 6.18 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 112 + H VAL 71 OK 88 89 100 100 5.6-6.1 9398/8494=87...(8) QD PHE 38 + H VAL 71 OK 74 89 100 83 6.3-6.6 8528/6731=57...(3) Violated in 0 structures by 0.00 A. Peak 11388 from nnoeabs.peaks (7.29, 7.49, 118.24 ppm; 5.70 A): 1 out of 2 assignments used, quality = 1.00: H PHE 67 + H TYR 70 OK 100 100 100 100 5.0-5.1 2.8/6700=90...(13) QD TYR 115 - H TYR 70 far 0 96 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 11394 from nnoeabs.peaks (9.00, 8.42, 109.22 ppm; 6.25 A): 1 out of 1 assignment used, quality = 0.68: H MET 59 + H LYS 61 OK 68 68 100 100 4.5-4.8 4.3/8295=96, 3.0/8314=91...(10) Violated in 0 structures by 0.00 A. Peak 11396 from nnoeabs.peaks (6.01, 8.42, 109.22 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11398 from nnoeabs.peaks (7.92, 7.73, 119.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 11409 from nnoeabs.peaks (4.16, 8.12, 116.88 ppm; 5.96 A): 1 out of 2 assignments used, quality = 0.96: HA TRP 88 + H LEU 87 OK 96 96 100 100 4.4-4.9 3.0/7008=100...(8) HA LYS 76 - H LEU 87 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 11412 from nnoeabs.peaks (0.35, 8.12, 116.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: QD1 ILE 91 + H LEU 87 OK 76 76 100 100 4.9-5.3 11413/7001=76...(7) Violated in 0 structures by 0.00 A. Peak 11418 from nnoeabs.peaks (4.57, 6.80, 113.11 ppm; 6.22 A increased from 5.85 A): 1 out of 3 assignments used, quality = 0.53: HA LEU 97 + HD21 ASN 96 OK 53 81 100 65 4.5-6.0 10126/5.5=65 HA PRO 98 - HD21 ASN 96 lone 1 68 100 2 6.0-6.8 HA MET 59 - HD21 ASN 96 far 0 95 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 11419 from nnoeabs.peaks (0.77, 7.65, 117.93 ppm; 4.86 A increased from 4.09 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 95 + H LEU 97 OK 100 100 100 100 4.7-4.9 7119/9098=79...(11) QD1 LEU 108 - H LEU 97 far 0 63 0 - 6.2-6.6 QD2 LEU 72 - H LEU 97 far 0 95 0 - 7.1-7.5 QD1 LEU 72 - H LEU 97 far 0 89 0 - 8.7-8.9 QG2 VAL 73 - H LEU 97 far 0 85 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 11420 from nnoeabs.peaks (1.17, 7.65, 117.93 ppm; 4.61 A increased from 3.69 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 92 + H LEU 97 OK 97 97 100 100 4.3-4.6 10105/7157=74...(15) QD1 LEU 69 - H LEU 97 far 0 100 0 - 5.8-6.1 HG LEU 64 - H LEU 97 far 0 65 0 - 8.6-9.1 HB3 LEU 108 - H LEU 97 far 0 81 0 - 9.4-10.2 HB2 LEU 72 - H LEU 97 far 0 100 0 - 9.6-9.9 Violated in 3 structures by 0.00 A. Peak 11421 from nnoeabs.peaks (1.49, 7.65, 117.93 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: HG13 ILE 101 - H LEU 97 far 0 100 0 - 7.2-7.7 HB2 LEU 29 - H LEU 97 far 0 60 0 - 8.6-11.1 HB3 LEU 29 - H LEU 97 far 0 99 0 - 8.9-11.0 Violated in 20 structures by 2.74 A. Peak 11422 from nnoeabs.peaks (1.39, 7.65, 117.93 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HG3 LYS 93 - H LEU 97 far 0 78 0 - 7.2-7.7 HB2 LEU 69 - H LEU 97 far 0 98 0 - 9.0-9.5 Violated in 20 structures by 2.36 A. Peak 11423 from nnoeabs.peaks (8.10, 6.80, 113.11 ppm; 6.11 A increased from 5.43 A): 1 out of 1 assignment used, quality = 0.89: H ASN 96 + HD21 ASN 96 OK 89 89 100 100 5.8-6.1 5.5=100 Violated in 0 structures by 0.00 A. Peak 11428 from nnoeabs.peaks (6.81, 8.45, 121.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 133 + H ASP 137 OK 100 100 100 100 3.4-4.9 9665/7762=96...(12) Violated in 0 structures by 0.00 A. Peak 11429 from nnoeabs.peaks (7.79, 8.45, 121.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 133 + H ASP 137 OK 100 100 100 100 2.9-5.1 9607/7762=100...(13) Violated in 0 structures by 0.00 A. Peak 11435 from nnoeabs.peaks (0.51, 8.38, 115.59 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 42 + H LEU 116 OK 96 96 100 100 4.3-4.7 10279/3.6=90...(9) Violated in 0 structures by 0.00 A. Peak 11441 from nnoeabs.peaks (0.79, 7.64, 123.68 ppm; 5.50 A increased from 4.89 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 95 + H LEU 66 OK 95 96 100 100 5.2-5.5 9931/4.4=73, 8730/4.6=70...(8) QD1 LEU 95 + H LEU 66 OK 44 65 100 68 5.2-5.5 9886/6634=34...(5) HG LEU 42 - H LEU 66 far 0 68 0 - 8.2-9.2 QD2 LEU 72 - H LEU 66 far 0 63 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 11442 from nnoeabs.peaks (0.98, 7.64, 123.68 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 29 + H LEU 66 OK 86 87 100 99 2.2-2.9 2.1/8380=65...(16) QD1 LEU 116 - H LEU 66 far 10 97 10 - 4.3-5.5 QD2 LEU 69 - H LEU 66 far 0 57 0 - 4.5-4.8 QD2 LEU 116 - H LEU 66 far 0 60 0 - 4.9-5.6 HB2 LEU 39 - H LEU 66 far 0 100 0 - 5.8-7.2 HG3 ARG 35 - H LEU 66 far 0 85 0 - 6.9-10.5 Violated in 0 structures by 0.00 A. Peak 11443 from nnoeabs.peaks (1.07, 7.64, 123.68 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + H LEU 66 OK 100 100 100 100 1.9-2.4 2.1/8379=79, 10878=72...(16) QG2 VAL 53 - H LEU 66 far 0 87 0 - 6.9-7.9 HG2 ARG 35 - H LEU 66 far 0 100 0 - 7.0-10.4 Violated in 0 structures by 0.00 A. Peak 11449 from nnoeabs.peaks (8.99, 8.29, 127.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: H MET 59 + H LEU 64 OK 76 76 100 100 2.6-3.6 3.6/11448=98...(12) Violated in 0 structures by 0.00 A. Peak 11456 from nnoeabs.peaks (8.01, 7.84, 119.00 ppm; 4.63 A): 0 out of 1 assignment used, quality = 0.00: H ILE 58 - H ARG 55 far 0 60 0 - 7.8-9.1 Violated in 20 structures by 3.92 A. Peak 11613 from nnoeabs.peaks (1.55, 8.66, 123.65 ppm; 5.82 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + H ILE 56 OK 99 100 100 99 3.0-5.2 3.0/1414=95, 10610=50...(4) HG2 ARG 55 + H ILE 56 OK 99 100 100 99 3.0-5.0 3.0/1414=95, 10610=50...(4) HB2 LEU 66 - H ILE 56 far 0 78 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 11625 from nnoeabs.peaks (8.16, 7.31, 121.11 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 11626 from nnoeabs.peaks (8.27, 7.31, 121.11 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.98: H ASP 32 + H ARG 35 OK 98 100 100 98 3.9-4.4 4.0/10796=57...(9) H LEU 39 - H ARG 35 far 0 100 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 11649 from nnoeabs.peaks (7.55, 7.55, 112.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HD21 ASN 54 OK 100 100 - 100 Peak 11650 from nnoeabs.peaks (6.84, 7.55, 112.07 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 54 + HD21 ASN 54 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 11651 from nnoeabs.peaks (6.85, 7.49, 112.07 ppm; 2.65 A): 2 out of 6 assignments used, quality = 0.90: HE21 GLN 62 + HE22 GLN 62 OK 69 69 100 100 1.7-1.7 1.7=100 * HE22 GLN 47 + HE21 GLN 47 OK 68 68 100 100 1.7-1.7 1.7=100 HE21 GLN 62 - HE22 GLN 25 far 0 51 0 - 4.0-9.0 HD22 ASN 54 - HE21 GLN 47 far 0 92 0 - 5.7-14.7 HZ PHE 23 - HE22 GLN 25 far 0 27 0 - 6.7-11.8 HZ PHE 23 - HE22 GLN 62 far 0 39 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 11652 from nnoeabs.peaks (7.55, 6.84, 112.07 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 54 + HD22 ASN 54 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 95 - HE21 GLN 62 far 0 37 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 11653 from nnoeabs.peaks (6.84, 6.84, 112.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HD22 ASN 54 OK 100 100 - 100 HE21 GLN 62 + HE21 GLN 62 OK 35 35 - 100 Peak 11654 from nnoeabs.peaks (2.84, 6.84, 112.07 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASN 54 + HD22 ASN 54 OK 99 99 100 100 3.0-3.8 3.5=100 HE3 LYS 114 - HD22 ASN 54 far 0 87 0 - 8.3-14.3 Violated in 0 structures by 0.00 A. Peak 11655 from nnoeabs.peaks (2.84, 7.55, 112.07 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: HB3 ASN 54 + HD21 ASN 54 OK 96 96 100 100 2.1-3.9 3.5=100 HE3 LYS 114 - HD21 ASN 54 far 0 76 0 - 8.2-13.8 Violated in 0 structures by 0.00 A. Peak 11656 from nnoeabs.peaks (2.75, 6.84, 112.07 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HB2 ASN 54 + HD22 ASN 54 OK 100 100 100 100 2.1-4.0 3.5=100 HB2 ASN 96 - HE21 GLN 62 poor 11 39 95 31 3.1-5.2 9081/9112=31 HB3 PHE 43 - HD22 ASN 54 far 0 99 0 - 7.0-11.7 HE2 LYS 114 - HD22 ASN 54 far 0 99 0 - 7.4-14.7 Violated in 0 structures by 0.00 A. Peak 11657 from nnoeabs.peaks (2.76, 7.55, 112.07 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HB2 ASN 54 + HD21 ASN 54 OK 98 98 100 100 2.3-3.5 3.5=100 HB3 PHE 43 - HD21 ASN 54 far 0 95 0 - 6.7-11.4 HE2 LYS 114 - HD21 ASN 54 far 0 100 0 - 7.6-15.4 Violated in 0 structures by 0.00 A. Peak 11658 from nnoeabs.peaks (1.88, 6.84, 112.07 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 28 - HE21 GLN 62 far 0 30 0 - 8.3-10.4 QE MET 68 - HE21 GLN 62 far 0 25 0 - 8.9-10.4 Violated in 20 structures by 3.14 A. Peak 11659 from nnoeabs.peaks (1.97, 6.84, 112.07 ppm; 5.08 A): 0 out of 8 assignments used, quality = 0.00: HG3 PRO 52 - HD22 ASN 54 poor 5 68 35 22 4.1-10.2 ~10447=16, ~9742=5 QE MET 11 - HE21 GLN 62 far 1 25 5 - 5.6-11.7 HB VAL 63 - HE21 GLN 62 far 0 39 0 - 7.1-8.8 HB3 PRO 98 - HE21 GLN 62 far 0 29 0 - 7.7-9.0 HB2 LYS 61 - HE21 GLN 62 far 0 36 0 - 8.0-9.3 QE MET 59 - HE21 GLN 62 far 0 40 0 - 8.0-9.5 HB ILE 56 - HD22 ASN 54 far 0 83 0 - 8.7-12.4 HB3 MET 11 - HE21 GLN 62 far 0 41 0 - 9.8-17.8 Violated in 14 structures by 0.57 A. Peak 11660 from nnoeabs.peaks (4.84, 7.55, 112.07 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.81: HA ASN 54 + HD21 ASN 54 OK 81 81 100 100 3.5-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 11661 from nnoeabs.peaks (4.86, 6.84, 112.07 ppm; 4.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 11671 from nnoeabs.peaks (3.02, 7.31, 121.11 ppm; 4.44 A increased from 4.18 A): 2 out of 5 assignments used, quality = 0.95: HD3 ARG 35 + H ARG 35 OK 93 100 100 93 3.2-4.8 3.8/6185=69, 5.4=55...(7) HE3 LYS 36 + H ARG 35 OK 38 100 50 77 4.5-7.2 6.7/6194=28...(8) HE2 LYS 36 - H ARG 35 far 0 100 0 - 5.3-7.3 HB2 PHE 67 - H ARG 35 far 0 76 0 - 5.9-6.6 HB3 ASP 65 - H ARG 35 far 0 76 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 11672 from nnoeabs.peaks (1.60, 7.55, 117.50 ppm; 5.34 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.96: HB2 LEU 87 + H LYS 86 OK 96 97 100 100 4.9-5.3 4.0/6988=87...(11) HG3 ARG 109 - H LYS 86 far 0 68 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 11673 from nnoeabs.peaks (1.84, 8.12, 116.88 ppm; 5.13 A increased from 4.32 A): 1 out of 3 assignments used, quality = 0.87: HB3 LYS 85 + H LEU 87 OK 87 87 100 100 4.2-4.9 1.8/6996=99, 4.6/6988=73...(11) HB3 LYS 76 - H LEU 87 far 0 93 0 - 5.8-6.3 HB VAL 80 - H LEU 87 far 0 68 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 11674 from nnoeabs.peaks (1.39, 7.54, 118.45 ppm; 4.27 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 82 - H TRP 88 far 4 89 5 - 4.9-5.5 HG3 LYS 93 - H LEU 95 far 0 39 0 - 6.2-6.7 HG2 LYS 86 - H TRP 88 far 0 100 0 - 6.3-6.8 HB2 ARG 109 - H TRP 88 far 0 99 0 - 6.8-9.0 HB2 LEU 69 - H LEU 95 far 0 67 0 - 7.3-7.6 Violated in 20 structures by 0.51 A. Peak 11675 from nnoeabs.peaks (1.13, 7.54, 118.45 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 105 + H TRP 88 OK 94 99 100 96 3.4-3.8 9211/7016=54...(10) QG2 THR 92 - H LEU 95 far 0 35 0 - 5.1-5.2 QG2 THR 92 - H TRP 88 far 0 63 0 - 5.9-6.1 HG LEU 64 - H LEU 95 far 0 61 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 11676 from nnoeabs.peaks (3.86, 8.31, 113.66 ppm; 6.44 A): 2 out of 2 assignments used, quality = 0.76: HB2 SER 100 + H THR 99 OK 66 68 100 96 4.4-6.2 10119/3300=87...(5) HA ALA 104 + H THR 99 OK 29 89 60 55 6.5-8.6 ~3293=21, 10084/11281=21...(4) Violated in 0 structures by 0.00 A. Peak 11678 from nnoeabs.peaks (0.33, 8.22, 110.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + H THR 74 OK 100 100 100 100 4.4-4.6 8985/3.6=87, 8577/3.2=86...(15) QD2 LEU 42 - H THR 74 far 0 89 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 11679 from nnoeabs.peaks (0.10, 8.41, 125.14 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + H GLU 75 OK 100 100 100 100 4.7-4.9 6778/6790=93...(16) Violated in 0 structures by 0.00 A. Peak 11680 from nnoeabs.peaks (1.76, 8.41, 125.14 ppm; 4.88 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 72 - H GLU 75 far 0 83 0 - 6.6-6.8 HB2 GLU 81 - H GLU 75 far 0 68 0 - 7.6-8.1 Violated in 20 structures by 1.44 A. Peak 11681 from nnoeabs.peaks (7.49, 7.49, 83.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 49 + HE ARG 49 OK 100 100 - 100 Peak 11682 from nnoeabs.peaks (7.12, 7.49, 83.51 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HE ARG 49 OK 99 100 100 100 3.0-5.2 9828/2.9=78, 9804/2.9=73...(12) QD TYR 117 - HE ARG 49 poor 18 60 30 - 4.4-10.9 Violated in 2 structures by 0.00 A. Peak 11683 from nnoeabs.peaks (4.28, 7.49, 83.51 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.79: * HA ARG 49 + HE ARG 49 OK 64 99 65 99 3.6-6.4 1244/2.9=71, 1243/3.9=55...(8) HA PRO 118 + HE ARG 49 OK 43 100 45 95 4.3-9.2 ~11511=49, ~10984=44...(10) HA2 GLY 50 - HE ARG 49 far 0 89 0 - 6.2-8.3 Violated in 6 structures by 0.04 A. Peak 11684 from nnoeabs.peaks (4.61, 7.49, 83.51 ppm; 5.56 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 129 - HE ARG 49 far 0 99 0 - 9.6-15.4 Violated in 20 structures by 6.38 A. Peak 11685 from nnoeabs.peaks (4.94, 7.49, 83.51 ppm; 5.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 11686 from nnoeabs.peaks (3.08, 7.49, 83.51 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 49 + HE ARG 49 OK 99 99 100 100 2.3-2.9 2.9=100 HA TYR 119 - HE ARG 49 far 0 100 0 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 11687 from nnoeabs.peaks (2.09, 7.49, 83.51 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.93: HD2 ARG 49 + HE ARG 49 OK 83 83 100 100 2.3-2.9 2.9=100 HG2 PRO 118 + HE ARG 49 OK 59 100 60 99 3.4-6.9 ~10983=47, ~11511=40...(19) HG2 GLU 122 - HE ARG 49 far 5 95 5 - 4.5-10.3 HB VAL 53 - HE ARG 49 far 0 99 0 - 8.6-13.8 HB2 PRO 129 - HE ARG 49 far 0 93 0 - 9.0-14.7 Violated in 0 structures by 0.00 A. Peak 11688 from nnoeabs.peaks (1.75, 7.49, 83.51 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: HB2 ARG 49 + HE ARG 49 OK 99 99 100 100 3.6-4.8 5.1=100 Violated in 0 structures by 0.00 A. Peak 11689 from nnoeabs.peaks (1.35, 7.49, 83.51 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: HB3 ARG 49 + HE ARG 49 OK 100 100 100 100 2.1-4.8 5.1=100 Violated in 0 structures by 0.00 A. Peak 11690 from nnoeabs.peaks (4.64, 7.75, 117.84 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.84: HA LEU 87 + H GLU 90 OK 84 99 100 86 3.3-3.9 2802/8954=46...(9) Violated in 0 structures by 0.00 A. Peak 11692 from nnoeabs.peaks (4.22, 8.08, 116.13 ppm; 3.57 A increased from 3.36 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 93 + H ASN 96 OK 99 100 100 99 3.3-3.4 10090=85, 9085/7130=52...(16) HB THR 92 - H ASN 96 far 0 65 0 - 4.3-4.6 Violated in 0 structures by 0.00 A. Peak 11693 from nnoeabs.peaks (2.16, 9.19, 121.48 ppm; 5.39 A): 0 out of 1 assignment used, quality = 0.00: HB3 PRO 57 - H TYR 112 far 0 76 0 - 6.2-7.5 Violated in 20 structures by 1.48 A. Peak 11694 from nnoeabs.peaks (3.37, 8.66, 123.65 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HD2 PRO 57 + H ILE 56 OK 73 73 100 100 4.8-4.8 4.7=100 HD3 PRO 57 + H ILE 56 OK 65 65 100 100 4.7-4.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 11695 from nnoeabs.peaks (8.43, 8.97, 125.89 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H LYS 61 + H MET 59 OK 100 100 100 100 4.5-4.8 8295/1568=100...(11) H SER 103 - H MET 59 far 0 60 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 11696 from nnoeabs.peaks (8.29, 8.97, 125.89 ppm; 6.65 A): 1 out of 3 assignments used, quality = 1.00: H LEU 64 + H MET 59 OK 100 100 100 100 2.6-3.6 11448/1552=97...(12) H THR 99 - H MET 59 far 0 76 0 - 9.4-12.4 H GLN 25 - H MET 59 far 0 90 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 11697 from nnoeabs.peaks (7.51, 8.57, 117.31 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.85: H TYR 70 + H LEU 72 OK 85 85 100 100 4.7-4.8 4.1/6732=77...(14) H LEU 95 - H LEU 72 far 0 60 0 - 6.9-7.2 H ILE 91 - H LEU 72 far 0 81 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 11698 from nnoeabs.peaks (3.95, 7.54, 118.45 ppm; 3.67 A): 2 out of 4 assignments used, quality = 0.93: HA LYS 86 + H TRP 88 OK 81 90 100 90 2.9-3.2 3.6/7008=54, 2670=26...(12) HA3 GLY 94 + H LEU 95 OK 65 65 100 100 3.0-3.0 3.5=100 HA PHE 106 - H TRP 88 far 0 97 0 - 7.7-8.5 HA LEU 29 - H LEU 95 far 0 65 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 11699 from nnoeabs.peaks (1.93, 7.53, 120.51 ppm; 5.92 A increased from 4.98 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 89 + H ILE 91 OK 99 99 100 100 4.8-5.8 2866/7048=96...(10) HB3 ARG 89 + H ILE 91 OK 65 65 100 100 5.5-5.9 4.4/7048=92, 3.0/7047=89...(10) QE MET 68 - H ILE 91 far 0 83 0 - 6.8-7.2 HB2 LYS 86 - H ILE 91 far 0 97 0 - 8.5-9.8 HB3 LEU 69 - H ILE 91 far 0 78 0 - 8.8-9.1 HG13 ILE 83 - H ILE 91 far 0 95 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 11711 from nnoeabs.peaks (2.00, 7.19, 118.11 ppm; 4.95 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.90: HB2 GLU 37 + H LYS 36 OK 90 96 100 94 4.4-5.0 6228/3.9=62...(7) HB3 GLU 37 - H LYS 36 far 0 98 0 - 5.9-6.1 Violated in 2 structures by 0.01 A. Peak 11712 from nnoeabs.peaks (1.91, 8.69, 121.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.87: HB3 PRO 52 + H VAL 53 OK 71 71 100 100 2.8-4.0 3.9=100 HG2 PRO 52 + H VAL 53 OK 55 68 100 80 4.6-5.8 ~9845=62, ~1325=19...(5) HB3 GLN 111 - H VAL 53 far 0 93 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 11722 from nnoeabs.peaks (8.34, 6.79, 115.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + H LYS 76 OK 100 100 100 100 3.3-3.4 8669=93, 6834/6822=82...(7) Violated in 0 structures by 0.00 A. Peak 2 from aliabs.peaks (3.75, 3.75, 42.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 2 + QA GLY 2 OK 100 100 - 100 Peak 3 from aliabs.peaks (4.58, 4.58, 55.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 HA ASN 130 + HA ASN 130 OK 75 75 - 100 Peak 4 from aliabs.peaks (3.04, 4.58, 55.86 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5 from aliabs.peaks (3.08, 4.58, 55.86 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6 from aliabs.peaks (4.58, 3.04, 30.34 ppm; 3.11 A increased from 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7 from aliabs.peaks (3.04, 3.04, 30.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 8 from aliabs.peaks (3.08, 3.04, 30.34 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 9 from aliabs.peaks (4.58, 3.08, 30.34 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.93: * HA HIS 10 + HB3 HIS 10 OK 93 100 100 93 2.4-3.0 3.0=91, 9757/4.0=23 Violated in 4 structures by 0.01 A. Peak 10 from aliabs.peaks (3.04, 3.08, 30.34 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11 from aliabs.peaks (3.08, 3.08, 30.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 12 from aliabs.peaks (4.67, 4.67, 52.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 Peak 13 from aliabs.peaks (1.82, 4.67, 52.83 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 24 - HA MET 11 far 0 100 0 - 8.8-24.4 Violated in 0 structures by 0.00 A. Peak 14 from aliabs.peaks (1.96, 4.67, 52.83 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.3-2.8 3.0=100 HG2 PRO 12 - HA MET 11 far 0 90 0 - 4.2-4.5 HB2 LYS 61 - HA MET 11 far 0 99 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 15 from aliabs.peaks (2.44, 4.67, 52.83 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-4.2 3.9=100 Violated in 2 structures by 0.00 A. Peak 16 from aliabs.peaks (2.37, 4.67, 52.83 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 3.0-3.6 36=98, 1.8/30=73...(15) HG2 GLN 25 - HA MET 11 far 0 100 0 - 8.5-19.9 HG3 GLN 25 - HA MET 11 far 0 63 0 - 10.0-21.5 Violated in 0 structures by 0.00 A. Peak 17 from aliabs.peaks (2.00, 4.67, 52.83 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 3.1-3.7 42=100, 43/3.0=74...(13) HB VAL 63 - HA MET 11 far 0 98 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 18 from aliabs.peaks (4.67, 1.82, 32.13 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 16 - HB2 LYS 24 far 0 55 0 - 6.8-17.7 HA MET 11 - HB2 LYS 24 far 0 73 0 - 8.8-24.4 Violated in 0 structures by 0.00 A. Peak 19 from aliabs.peaks (1.82, 1.82, 32.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 HB2 LYS 24 + HB2 LYS 24 OK 73 73 - 100 Peak 20 from aliabs.peaks (1.96, 1.82, 32.13 ppm; 2.67 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 61 - HB2 MET 11 far 0 99 0 - 4.3-7.8 HG2 PRO 12 - HB2 MET 11 far 0 90 0 - 4.5-5.7 HG2 PRO 12 - HB2 LYS 24 far 0 60 0 - 8.7-20.9 HB ILE 56 - HB2 LYS 24 far 0 46 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 21 from aliabs.peaks (2.44, 1.82, 32.13 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 28 - HB2 LYS 24 far 3 61 5 - 3.9-5.7 HG2 MET 11 - HB2 LYS 24 far 0 73 0 - 9.0-24.2 Violated in 0 structures by 0.00 A. Peak 22 from aliabs.peaks (2.37, 1.82, 32.13 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 25 - HB2 LYS 24 far 0 73 0 - 7.7-8.7 HG3 GLN 25 - HB2 LYS 24 far 0 38 0 - 7.8-8.6 HG2 GLN 25 - HB2 MET 11 far 0 100 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 23 from aliabs.peaks (2.00, 1.82, 32.13 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-2.5 43=100, 35/3.0=53...(16) HB VAL 63 - HB2 LYS 24 far 0 69 0 - 8.4-10.8 QE MET 11 - HB2 LYS 24 far 0 73 0 - 9.4-17.9 HB VAL 63 - HB2 MET 11 far 0 98 0 - 9.4-16.6 HB ILE 56 - HB2 LYS 24 far 0 69 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 24 from aliabs.peaks (4.67, 1.96, 32.13 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 25 from aliabs.peaks (1.82, 1.96, 32.13 ppm; 2.70 A): 2 out of 4 assignments used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 50 65 80 96 3.0-4.1 3.4=51, 538/3.0=19...(39) HD2 LYS 34 - HB2 LYS 34 far 0 52 0 - 3.5-4.0 HD3 LYS 36 - HB2 LYS 34 far 0 77 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 26 from aliabs.peaks (1.96, 1.96, 32.13 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 79 79 - 100 HB3 PRO 98 + HB3 PRO 98 OK 73 73 - 100 Peak 27 from aliabs.peaks (2.44, 1.96, 32.13 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 33 - HB2 LYS 34 far 0 77 0 - 6.0-6.5 HG2 MET 68 - HB2 LYS 34 far 0 74 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 28 from aliabs.peaks (2.37, 1.96, 32.13 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PRO 98 + HB3 PRO 98 OK 49 49 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB2 LYS 34 far 0 73 0 - 4.4-8.1 HG3 MET 59 - HB3 PRO 98 far 0 44 0 - 7.2-10.1 HG2 MET 59 - HB3 PRO 98 far 0 51 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 29 from aliabs.peaks (2.00, 1.96, 32.13 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 3.1-3.7 43/1.8=96, 4.2=85...(13) HB3 GLU 37 - HB2 LYS 34 far 0 40 0 - 5.9-7.4 QE MET 59 - HB3 PRO 98 far 0 73 0 - 7.7-8.8 QE MET 11 - HB3 PRO 98 far 0 82 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 30 from aliabs.peaks (4.67, 2.44, 31.69 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-4.2 3.9=100 Violated in 3 structures by 0.04 A. Peak 31 from aliabs.peaks (1.82, 2.44, 31.69 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 90 90 100 100 2.4-2.5 2.9=100 HD3 LYS 36 - HB3 PRO 33 far 5 97 5 - 3.7-5.3 HD2 LYS 34 - HB3 PRO 33 far 0 71 0 - 4.3-4.6 HD3 LYS 34 - HB3 PRO 33 far 0 85 0 - 5.0-6.1 HB3 LEU 72 - HG2 MET 68 far 0 89 0 - 7.0-7.2 HB2 LYS 24 - HG2 MET 11 far 0 100 0 - 9.0-24.2 HB2 LYS 93 - HG2 MET 68 far 0 58 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 32 from aliabs.peaks (1.96, 2.44, 31.69 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 PRO 12 + HG2 MET 11 OK 72 90 80 100 3.6-7.3 10666=53, 2.3/8014=48...(23) HB2 LYS 61 - HG2 MET 11 far 0 99 0 - 5.7-8.9 HB2 LYS 34 - HB3 PRO 33 far 0 98 0 - 6.0-6.5 HB2 LYS 34 - HG2 MET 68 far 0 92 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 33 from aliabs.peaks (2.44, 2.44, 31.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 96 96 - 100 HG2 MET 68 + HG2 MET 68 OK 88 88 - 100 Peak 34 from aliabs.peaks (2.37, 2.44, 31.69 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB3 PRO 33 far 0 93 0 - 4.9-7.1 HG2 GLN 25 - HG2 MET 11 far 0 100 0 - 7.2-19.0 HG3 GLN 25 - HG2 MET 68 far 0 53 0 - 7.3-9.0 HG2 GLN 25 - HG2 MET 68 far 0 92 0 - 7.8-9.4 HG3 GLN 25 - HG2 MET 11 far 0 63 0 - 8.8-20.7 Violated in 0 structures by 0.00 A. Peak 35 from aliabs.peaks (2.00, 2.44, 31.69 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.4 3.3=100 HB3 GLU 37 - HB3 PRO 33 far 0 56 0 - 6.9-7.8 QE MET 59 - HG2 MET 68 far 0 84 0 - 8.3-10.5 HB VAL 63 - HG2 MET 11 far 0 98 0 - 9.1-18.3 Violated in 0 structures by 0.00 A. Peak 36 from aliabs.peaks (4.67, 2.37, 31.69 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 3.0-3.6 16=100, 30/1.8=74...(15) Violated in 0 structures by 0.00 A. Peak 37 from aliabs.peaks (1.82, 2.37, 31.69 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 38 from aliabs.peaks (1.96, 2.37, 31.69 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 PRO 12 - HG3 MET 11 far 0 90 0 - 5.3-7.3 HB2 LYS 61 - HG3 MET 11 far 0 99 0 - 6.4-9.8 Violated in 0 structures by 0.00 A. Peak 39 from aliabs.peaks (2.44, 2.37, 31.69 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 40 from aliabs.peaks (2.37, 2.37, 31.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 41 from aliabs.peaks (2.00, 2.37, 31.69 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.4-3.4 3.3=100 Violated in 0 structures by 0.00 A. Peak 42 from aliabs.peaks (4.67, 2.00, 16.84 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.7 17=90, 3.0/43=70...(13) HA GLN 111 - QE MET 59 far 0 52 0 - 6.3-7.6 HA ASP 16 - QE MET 11 far 0 85 0 - 8.2-10.8 Violated in 2 structures by 0.00 A. Peak 43 from aliabs.peaks (1.82, 2.00, 16.84 ppm; 2.90 A): 1 out of 6 assignments used, quality = 0.99: * HB2 MET 11 + QE MET 11 OK 99 100 100 99 1.8-2.5 23=76, 3.0/35=43...(16) HG2 PRO 57 - QE MET 59 far 0 49 0 - 5.2-6.8 HB3 MET 68 - QE MET 59 far 0 60 0 - 6.4-8.6 HB3 LEU 72 - QE MET 59 far 0 58 0 - 7.8-9.5 HB2 LYS 93 - QE MET 59 far 0 35 0 - 8.8-10.0 HB2 LYS 24 - QE MET 11 far 0 100 0 - 9.4-17.9 Violated in 0 structures by 0.00 A. Peak 44 from aliabs.peaks (1.96, 2.00, 16.84 ppm; 3.94 A): 3 out of 8 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.7 29=100, 1.8/43=96...(13) HG2 PRO 12 + QE MET 11 OK 90 90 100 100 2.0-4.5 2.3/11046=63...(18) HB2 LYS 61 + QE MET 11 OK 67 99 85 80 2.1-4.9 8005/10590=45...(8) HB3 PRO 98 - QE MET 59 far 0 54 0 - 7.7-8.8 HB3 PRO 98 - QE MET 11 far 0 95 0 - 8.4-11.0 HB ILE 56 - QE MET 59 far 0 38 0 - 8.8-10.6 HB ILE 56 - QE MET 11 far 0 73 0 - 8.9-14.2 HB2 LYS 61 - QE MET 59 far 0 59 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 45 from aliabs.peaks (2.44, 2.00, 16.84 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.3-3.4 3.3=100 HG2 MET 68 - QE MET 59 far 0 58 0 - 8.3-10.5 QE MET 46 - QE MET 59 far 0 47 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 46 from aliabs.peaks (2.37, 2.00, 16.84 ppm; 3.31 A increased from 3.12 A): 3 out of 11 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 100 100 100 100 2.4-3.4 3.3=98, 1.8/35=77...(12) HG2 MET 59 + QE MET 59 OK 36 36 100 99 2.0-3.4 3.4=95, 3.0/1607=36...(16) HG3 MET 59 + QE MET 59 OK 31 32 100 99 2.1-3.3 3.4=95, 3.0/1607=36...(14) HG2 GLN 25 - QE MET 11 far 0 100 0 - 6.0-13.2 HB2 PRO 98 - QE MET 59 far 0 35 0 - 7.2-8.8 HG3 GLN 25 - QE MET 11 far 0 63 0 - 7.5-14.6 HG2 GLN 25 - QE MET 59 far 0 61 0 - 8.3-10.7 HG2 MET 59 - QE MET 11 far 0 71 0 - 8.5-13.5 HG3 GLN 25 - QE MET 59 far 0 32 0 - 8.7-11.0 HG3 MET 59 - QE MET 11 far 0 63 0 - 9.0-12.5 HB2 PRO 98 - QE MET 11 far 0 68 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 47 from aliabs.peaks (2.00, 2.00, 16.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE MET 11 + QE MET 11 OK 100 100 - 100 QE MET 59 + QE MET 59 OK 54 54 - 100 Peak 48 from aliabs.peaks (4.67, 3.58, 50.34 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.0-2.5 49=100, 51/1.8=80...(11) HA ASP 16 - HD2 PRO 12 far 0 85 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 49 from aliabs.peaks (3.58, 4.67, 52.83 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HA MET 11 OK 100 100 100 100 2.0-2.5 48=100, 1.8/51=86...(11) HA LYS 61 - HA MET 11 far 0 76 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 50 from aliabs.peaks (4.67, 3.64, 50.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HD3 PRO 12 OK 100 100 100 100 2.3-2.3 51=100, 48/1.8=67...(13) HA ASP 16 - HD3 PRO 12 far 0 85 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 51 from aliabs.peaks (3.64, 4.67, 52.83 ppm; 2.94 A): 1 out of 1 assignment used, quality = 0.99: * HD3 PRO 12 + HA MET 11 OK 99 100 100 99 2.3-2.3 50=90, 1.8/48=63...(13) Violated in 0 structures by 0.00 A. Peak 52 from aliabs.peaks (4.33, 3.58, 50.34 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HD2 PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 53 from aliabs.peaks (1.76, 3.58, 50.34 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HB ILE 58 - HD2 PRO 12 far 0 65 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 54 from aliabs.peaks (2.24, 3.58, 50.34 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLN 62 - HD2 PRO 12 far 0 78 0 - 7.3-13.7 HG3 GLN 62 - HD2 PRO 12 far 0 81 0 - 7.6-15.2 HB2 GLU 28 - HD2 PRO 12 far 0 95 0 - 9.6-23.7 Violated in 0 structures by 0.00 A. Peak 55 from aliabs.peaks (1.95, 3.58, 50.34 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.3-2.7 2.3=100 HB3 MET 11 - HD2 PRO 12 far 14 90 15 - 2.9-4.2 HB2 LYS 61 - HD2 PRO 12 far 0 98 0 - 5.2-8.5 Violated in 0 structures by 0.00 A. Peak 56 from aliabs.peaks (1.92, 3.58, 50.34 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 0 68 0 - 5.1-12.7 HB3 LYS 24 - HD2 PRO 12 far 0 71 0 - 6.8-21.3 Violated in 0 structures by 0.00 A. Peak 57 from aliabs.peaks (3.58, 3.58, 50.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD2 PRO 12 OK 100 100 - 100 Peak 58 from aliabs.peaks (3.64, 3.58, 50.34 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 60 from aliabs.peaks (4.33, 3.64, 50.34 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 61 from aliabs.peaks (1.76, 3.64, 50.34 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HB ILE 58 - HD3 PRO 12 far 0 65 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 62 from aliabs.peaks (2.24, 3.64, 50.34 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLN 62 - HD3 PRO 12 far 0 78 0 - 8.0-15.1 HG3 GLN 62 - HD3 PRO 12 far 0 81 0 - 8.0-16.5 HB2 GLU 28 - HD3 PRO 12 far 0 95 0 - 9.2-24.8 Violated in 0 structures by 0.00 A. Peak 63 from aliabs.peaks (1.95, 3.64, 50.34 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HD3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB3 MET 11 - HD3 PRO 12 far 5 90 5 - 3.9-5.0 HB2 LYS 61 - HD3 PRO 12 far 0 98 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 64 from aliabs.peaks (1.92, 3.64, 50.34 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 68 0 - 5.6-14.0 HB3 LYS 24 - HD3 PRO 12 far 0 71 0 - 6.1-21.9 Violated in 0 structures by 0.00 A. Peak 65 from aliabs.peaks (3.58, 3.64, 50.34 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 61 - HD3 PRO 12 far 0 76 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 66 from aliabs.peaks (3.64, 3.64, 50.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD3 PRO 12 OK 100 100 - 100 Peak 68 from aliabs.peaks (4.33, 4.33, 63.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HA PRO 12 OK 100 100 - 100 Peak 69 from aliabs.peaks (1.76, 4.33, 63.02 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB ILE 58 - HA PRO 12 far 0 65 0 - 7.4-12.4 Violated in 0 structures by 0.00 A. Peak 70 from aliabs.peaks (2.24, 4.33, 63.02 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 62 - HA PRO 12 far 0 78 0 - 8.2-13.6 HG3 GLN 62 - HA PRO 12 far 0 81 0 - 8.5-14.8 Violated in 0 structures by 0.00 A. Peak 71 from aliabs.peaks (1.95, 4.33, 63.02 ppm; 4.05 A increased from 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 12 + HA PRO 12 OK 71 71 100 100 3.9-4.0 3.8=100 HB2 LYS 61 - HA PRO 12 far 0 98 0 - 5.3-7.7 HB3 MET 11 - HA PRO 12 far 0 90 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 72 from aliabs.peaks (1.92, 4.33, 63.02 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 12 + HA PRO 12 OK 71 71 100 100 3.9-4.0 3.8=100 HB2 GLN 62 - HA PRO 12 far 0 68 0 - 5.8-12.4 HB3 LYS 24 - HA PRO 12 far 0 71 0 - 8.5-19.5 Violated in 0 structures by 0.00 A. Peak 73 from aliabs.peaks (3.58, 4.33, 63.02 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HA PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 HA LYS 61 - HA PRO 12 far 0 76 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 74 from aliabs.peaks (3.64, 4.33, 63.02 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 76 from aliabs.peaks (4.33, 1.76, 31.89 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 77 from aliabs.peaks (1.76, 1.76, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HB2 PRO 12 OK 100 100 - 100 Peak 78 from aliabs.peaks (2.24, 1.76, 31.89 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 62 - HB2 PRO 12 far 0 78 0 - 5.6-14.0 HG3 GLN 62 - HB2 PRO 12 far 0 81 0 - 5.8-15.0 Violated in 0 structures by 0.00 A. Peak 79 from aliabs.peaks (1.95, 1.76, 31.89 ppm; 3.04 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB2 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 LYS 61 - HB2 PRO 12 far 0 98 0 - 4.4-8.2 HB3 MET 11 - HB2 PRO 12 far 0 90 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 80 from aliabs.peaks (1.92, 1.76, 31.89 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB2 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 3 68 5 - 3.2-12.8 HB3 LYS 24 - HB2 PRO 12 far 0 71 0 - 7.7-19.0 Violated in 0 structures by 0.00 A. Peak 81 from aliabs.peaks (3.58, 1.76, 31.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 61 - HB2 PRO 12 far 0 76 0 - 5.5-9.9 Violated in 0 structures by 0.00 A. Peak 82 from aliabs.peaks (3.64, 1.76, 31.89 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 84 from aliabs.peaks (4.33, 2.24, 31.89 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA THR 18 - HB3 PRO 12 far 0 90 0 - 9.5-13.0 HA ILE 56 - HB3 PRO 12 far 0 97 0 - 9.9-21.3 Violated in 0 structures by 0.00 A. Peak 85 from aliabs.peaks (1.76, 2.24, 31.89 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 58 - HB3 PRO 12 far 0 65 0 - 5.6-14.2 HB3 ARG 55 - HB3 PRO 12 far 0 73 0 - 9.0-21.1 Violated in 0 structures by 0.00 A. Peak 86 from aliabs.peaks (2.24, 2.24, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB3 PRO 12 OK 100 100 - 100 Peak 87 from aliabs.peaks (1.95, 2.24, 31.89 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB3 PRO 12 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 LYS 61 - HB3 PRO 12 far 0 98 0 - 4.3-8.7 HB3 MET 11 - HB3 PRO 12 far 0 90 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 88 from aliabs.peaks (1.92, 2.24, 31.89 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HB3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB3 PRO 12 far 0 68 0 - 4.6-13.2 HB3 LYS 24 - HB3 PRO 12 far 0 71 0 - 6.6-19.8 Violated in 0 structures by 0.00 A. Peak 89 from aliabs.peaks (3.58, 2.24, 31.89 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 61 - HB3 PRO 12 far 8 76 10 - 5.2-10.2 Violated in 0 structures by 0.00 A. Peak 90 from aliabs.peaks (3.64, 2.24, 31.89 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 92 from aliabs.peaks (4.33, 1.95, 27.30 ppm; 4.01 A increased from 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 51 - HG2 PRO 52 far 0 57 0 - 6.6-7.0 HA TYR 70 - HG13 ILE 83 far 0 27 0 - 9.8-10.5 Violated in 3 structures by 0.00 A. Peak 93 from aliabs.peaks (1.76, 1.95, 27.30 ppm; 3.04 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 27 27 100 100 2.5-2.7 3.0=100 HB2 GLU 81 - HG13 ILE 83 far 0 22 0 - 6.1-7.3 HB ILE 58 - HG2 PRO 12 far 0 65 0 - 6.9-13.8 HB2 ARG 49 - HG2 PRO 52 far 0 75 0 - 8.3-9.5 HB3 MET 59 - HG2 PRO 12 far 0 85 0 - 9.6-16.3 HB3 ARG 55 - HG2 PRO 52 far 0 62 0 - 9.6-12.6 HG3 ARG 140 - HG13 ILE 83 far 0 22 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 94 from aliabs.peaks (2.24, 1.95, 27.30 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLN 62 - HG2 PRO 12 far 0 78 0 - 5.2-13.5 HG2 MET 113 - HG13 ILE 83 far 0 27 0 - 5.3-9.5 HG3 GLN 62 - HG2 PRO 12 far 0 81 0 - 5.6-14.6 HB2 GLU 28 - HG2 PRO 12 far 0 95 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 95 from aliabs.peaks (1.95, 1.95, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 87 87 - 100 HG13 ILE 83 + HG13 ILE 83 OK 22 22 - 100 Peak 96 from aliabs.peaks (1.92, 1.95, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 0.96: HG2 PRO 52 + HG2 PRO 52 OK 80 80 - 100 HG2 PRO 12 + HG2 PRO 12 OK 71 71 - 100 HG13 ILE 83 + HG13 ILE 83 OK 30 30 - 100 Reference assignment not found: HG3 PRO 12 - HG2 PRO 12 Peak 97 from aliabs.peaks (3.58, 1.95, 27.30 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA LYS 61 - HG2 PRO 12 far 0 76 0 - 6.0-9.2 Violated in 0 structures by 0.00 A. Peak 98 from aliabs.peaks (3.64, 1.95, 27.30 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 100 from aliabs.peaks (4.33, 1.92, 27.30 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 51 - HG2 PRO 52 far 0 45 0 - 6.6-7.0 HA TYR 70 - HG13 ILE 83 far 0 51 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 101 from aliabs.peaks (1.76, 1.92, 27.30 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 52 52 100 100 2.5-2.7 3.0=100 HB2 GLU 81 - HG13 ILE 83 far 0 42 0 - 6.1-7.3 HB ILE 58 - HG3 PRO 12 far 0 65 0 - 7.4-15.2 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 8.3-9.5 HB3 ARG 55 - HG2 PRO 52 far 0 49 0 - 9.6-12.6 HG3 ARG 140 - HG13 ILE 83 far 0 43 0 - 9.7-11.5 HB3 MET 59 - HG3 PRO 12 far 0 85 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 102 from aliabs.peaks (2.24, 1.92, 27.30 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 MET 113 - HG13 ILE 83 far 0 52 0 - 5.3-9.5 HG3 GLN 62 - HG3 PRO 12 far 0 81 0 - 5.8-16.0 HG2 GLN 62 - HG3 PRO 12 far 0 78 0 - 5.9-14.8 HB2 GLU 28 - HG3 PRO 12 far 0 95 0 - 8.4-23.2 Violated in 0 structures by 0.00 A. Peak 103 from aliabs.peaks (1.95, 1.92, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 0.95: HG2 PRO 52 + HG2 PRO 52 OK 72 72 - 100 HG3 PRO 12 + HG3 PRO 12 OK 71 71 - 100 HG13 ILE 83 + HG13 ILE 83 OK 43 43 - 100 Reference assignment not found: HG2 PRO 12 - HG3 PRO 12 Peak 104 from aliabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 65 65 - 100 HG13 ILE 83 + HG13 ILE 83 OK 57 57 - 100 Peak 105 from aliabs.peaks (3.58, 1.92, 27.30 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA LYS 61 - HG3 PRO 12 far 0 76 0 - 6.2-10.8 Violated in 0 structures by 0.00 A. Peak 106 from aliabs.peaks (3.64, 1.92, 27.30 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 109 + HG13 ILE 83 OK 21 31 75 91 4.1-4.8 3.0/11118=32, ~11117=27...(14) Violated in 0 structures by 0.00 A. Peak 109 from aliabs.peaks (4.53, 4.53, 53.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 13 + HA ASP 13 OK 100 100 - 100 Peak 110 from aliabs.peaks (2.50, 4.53, 53.36 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 111 from aliabs.peaks (2.72, 4.53, 53.36 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 16 - HA ASP 13 far 0 78 0 - 5.2-11.9 Violated in 0 structures by 0.00 A. Peak 114 from aliabs.peaks (4.53, 2.50, 40.83 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 14 - HB2 ASP 13 far 5 98 5 - 3.9-6.2 Violated in 0 structures by 0.00 A. Peak 115 from aliabs.peaks (2.50, 2.50, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB2 ASP 13 OK 100 100 - 100 Peak 116 from aliabs.peaks (2.72, 2.50, 40.83 ppm; 2.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + HB2 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB2 ASP 13 far 0 78 0 - 3.6-12.9 Violated in 0 structures by 0.00 A. Peak 119 from aliabs.peaks (4.53, 2.72, 40.83 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HA HIS 14 - HB3 ASP 13 far 0 98 0 - 4.4-6.3 Violated in 0 structures by 0.00 A. Peak 120 from aliabs.peaks (2.50, 2.72, 40.83 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB3 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 121 from aliabs.peaks (2.72, 2.72, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 13 + HB3 ASP 13 OK 100 100 - 100 Peak 124 from aliabs.peaks (4.52, 4.52, 55.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 14 + HA HIS 14 OK 100 100 - 100 Peak 125 from aliabs.peaks (2.98, 4.52, 55.94 ppm; 2.66 A increased from 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.6-2.9 130=100, 133/127=30...(5) Violated in 3 structures by 0.02 A. Peak 126 from aliabs.peaks (2.92, 4.52, 55.94 ppm; 3.13 A increased from 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 2.8-3.0 3.0=100 HE3 LYS 61 - HA HIS 14 far 5 97 5 - 3.7-10.0 HE2 LYS 61 - HA HIS 14 far 0 99 0 - 3.8-10.5 Violated in 0 structures by 0.00 A. Peak 127 from aliabs.peaks (6.87, 4.52, 55.94 ppm; 3.58 A increased from 3.18 A): 1 out of 2 assignments used, quality = 0.97: * HD2 HIS 14 + HA HIS 14 OK 97 100 100 97 3.3-3.4 5501=87, 133/125=73 HZ PHE 23 - HA HIS 14 far 0 100 0 - 5.9-11.8 Violated in 0 structures by 0.00 A. Peak 130 from aliabs.peaks (4.52, 2.98, 30.44 ppm; 2.66 A increased from 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.6-2.9 125=100, 127/133=30...(5) HA ASP 13 - HB2 HIS 14 far 0 98 0 - 4.4-6.6 Violated in 3 structures by 0.02 A. Peak 131 from aliabs.peaks (2.98, 2.98, 30.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB2 HIS 14 OK 100 100 - 100 Peak 132 from aliabs.peaks (2.92, 2.98, 30.44 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 14 + HB2 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 61 - HB2 HIS 14 far 0 97 0 - 5.6-12.0 HE2 LYS 61 - HB2 HIS 14 far 0 99 0 - 6.3-11.8 Violated in 0 structures by 0.00 A. Peak 133 from aliabs.peaks (6.87, 2.98, 30.44 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.85: * HD2 HIS 14 + HB2 HIS 14 OK 85 100 100 85 2.8-2.9 133=74, 127/125=40 HZ PHE 23 - HB2 HIS 14 far 0 100 0 - 4.7-11.6 Violated in 0 structures by 0.00 A. Peak 136 from aliabs.peaks (4.52, 2.92, 30.44 ppm; 3.08 A increased from 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASP 13 - HB3 HIS 14 far 0 98 0 - 4.1-5.8 Violated in 0 structures by 0.00 A. Peak 137 from aliabs.peaks (2.98, 2.92, 30.44 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 138 from aliabs.peaks (2.92, 2.92, 30.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB3 HIS 14 OK 100 100 - 100 Peak 139 from aliabs.peaks (6.87, 2.92, 30.44 ppm; 4.03 A increased from 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HD2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 3.9-3.9 4.0=100 HZ PHE 23 - HB3 HIS 14 far 0 100 0 - 6.3-12.5 Violated in 0 structures by 0.00 A. Peak 142 from aliabs.peaks (3.74, 3.74, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 HA3 GLY 15 + HA3 GLY 15 OK 90 90 - 100 Peak 143 from aliabs.peaks (3.75, 3.74, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 15 + HA2 GLY 15 OK 98 98 - 100 HA3 GLY 15 + HA3 GLY 15 OK 94 94 - 100 Reference assignment not found: HA3 GLY 15 - HA2 GLY 15 Peak 146 from aliabs.peaks (3.74, 3.75, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 98 98 - 100 HA2 GLY 15 + HA2 GLY 15 OK 94 94 - 100 Reference assignment not found: HA2 GLY 15 - HA3 GLY 15 Peak 147 from aliabs.peaks (3.75, 3.75, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 90 90 - 100 Peak 150 from aliabs.peaks (4.66, 4.66, 53.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 16 + HA ASP 16 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 50 50 - 100 Peak 151 from aliabs.peaks (2.60, 4.66, 53.91 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HA ASP 16 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 152 from aliabs.peaks (2.74, 4.66, 53.91 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 76 - HA LEU 87 far 0 57 0 - 4.2-6.8 HE3 LYS 76 - HA LEU 87 far 0 50 0 - 4.4-7.1 HB3 ASP 13 - HA ASP 16 far 0 78 0 - 5.2-11.8 HB2 ASN 84 - HA LEU 87 far 0 49 0 - 8.5-10.1 HB2 ASN 54 - HA ASP 16 far 0 100 0 - 8.8-18.0 Violated in 0 structures by 0.00 A. Peak 155 from aliabs.peaks (4.66, 2.60, 40.84 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 62 - HB2 ASP 16 far 0 89 0 - 6.7-11.7 HA MET 11 - HB2 ASP 16 far 0 85 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 156 from aliabs.peaks (2.60, 2.60, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB2 ASP 16 OK 100 100 - 100 Peak 157 from aliabs.peaks (2.74, 2.60, 40.84 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 16 + HB2 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB2 ASP 16 far 12 78 15 - 2.4-12.7 HB2 ASN 54 - HB2 ASP 16 far 0 100 0 - 8.6-17.6 Violated in 0 structures by 0.00 A. Peak 160 from aliabs.peaks (4.66, 2.74, 40.84 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 62 - HB3 ASP 16 far 0 89 0 - 6.0-12.3 HA ASN 139 - HB3 ASP 137 far 0 49 0 - 7.5-8.1 HA MET 11 - HB3 ASP 16 far 0 85 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 161 from aliabs.peaks (2.60, 2.74, 40.84 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB3 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 162 from aliabs.peaks (2.74, 2.74, 40.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + HB3 ASP 16 OK 100 100 - 100 HB3 ASP 137 + HB3 ASP 137 OK 43 43 - 100 Peak 165 from aliabs.peaks (4.86, 4.86, 55.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HA TRP 17 OK 100 100 - 100 Peak 166 from aliabs.peaks (3.16, 4.86, 55.44 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HA TRP 17 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 167 from aliabs.peaks (3.29, 4.86, 55.44 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HA TRP 17 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 176 from aliabs.peaks (3.16, 3.16, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HB2 TRP 17 OK 100 100 - 100 Peak 187 from aliabs.peaks (3.29, 3.29, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB3 TRP 17 OK 100 100 - 100 Peak 194 from aliabs.peaks (1.18, 1.18, 21.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + QG2 THR 18 OK 100 100 - 100 Peak 195 from aliabs.peaks (4.06, 4.06, 58.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 25 + HA GLN 25 OK 100 100 - 100 HA GLU 90 + HA GLU 90 OK 41 41 - 100 Peak 196 from aliabs.peaks (2.18, 4.06, 58.58 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 29 - HA GLN 25 far 0 83 0 - 4.9-5.8 HG2 GLU 75 - HA GLU 90 far 0 32 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 197 from aliabs.peaks (2.10, 4.06, 58.58 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 26 - HA GLN 25 far 0 85 0 - 5.6-5.7 HB2 GLU 75 - HA GLU 90 far 0 27 0 - 9.5-10.5 HB3 LYS 36 - HA GLN 25 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 198 from aliabs.peaks (2.37, 4.06, 58.58 ppm; 4.08 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.6-3.8 3.9=100 HG3 GLN 25 + HA GLN 25 OK 60 60 100 100 2.5-3.6 3.9=100 HG3 MET 11 - HA GLN 25 far 0 100 0 - 8.9-21.7 Violated in 0 structures by 0.00 A. Peak 199 from aliabs.peaks (2.40, 4.06, 58.58 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.5-3.6 3.9=100 HG2 GLN 25 + HA GLN 25 OK 60 60 100 100 2.6-3.8 3.9=100 HB ILE 91 - HA GLU 90 far 0 56 0 - 6.0-6.1 HG3 MET 11 - HA GLN 25 far 0 63 0 - 8.9-21.7 Violated in 0 structures by 0.00 A. Peak 200 from aliabs.peaks (7.00, 4.06, 58.58 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 25 + HA GLN 25 OK 100 100 100 100 3.1-5.3 5.5=100 HH2 TRP 17 - HA GLN 25 far 0 100 0 - 7.4-20.1 QE PHE 43 - HA GLN 25 far 0 93 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 203 from aliabs.peaks (4.06, 2.18, 28.45 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HA LEU 26 + HB2 GLN 25 OK 35 100 35 99 3.9-5.6 9775/2.9=45, 211/1.8=34...(24) HA LYS 24 - HB2 GLN 25 far 0 100 0 - 5.6-6.0 HA GLU 81 - HB3 LYS 86 far 0 52 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 204 from aliabs.peaks (2.18, 2.18, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HB2 GLN 25 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 88 88 - 100 Peak 205 from aliabs.peaks (2.10, 2.18, 28.45 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 26 - HB2 GLN 25 far 0 85 0 - 4.3-6.0 HB3 GLU 142 - HB3 LYS 86 far 0 91 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 206 from aliabs.peaks (2.37, 2.18, 28.45 ppm; 5.50 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.2-3.0 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 68 0 - 9.0-12.7 HG3 MET 59 - HB2 GLN 25 far 0 60 0 - 9.4-13.1 HG3 MET 11 - HB2 GLN 25 far 0 100 0 - 9.5-20.8 Violated in 0 structures by 0.00 A. Peak 207 from aliabs.peaks (2.40, 2.18, 28.45 ppm; 5.01 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.2-2.8 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 100 0 - 9.0-12.7 HG3 MET 59 - HB2 GLN 25 far 0 100 0 - 9.4-13.1 HG3 MET 11 - HB2 GLN 25 far 0 63 0 - 9.5-20.8 HB ILE 91 - HB3 LYS 86 far 0 91 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 211 from aliabs.peaks (4.06, 2.10, 28.45 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HA LEU 26 + HB3 GLN 25 OK 63 100 65 98 4.2-5.5 9775/2.9=41, 2.9/6075=35...(23) HA LYS 24 - HB3 GLN 25 far 0 100 0 - 5.5-5.9 HA LYS 123 - HG2 PRO 118 far 0 41 0 - 9.2-12.1 HA VAL 53 - HG2 PRO 118 far 0 48 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 212 from aliabs.peaks (2.18, 2.10, 28.45 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 46 - HG2 PRO 118 far 9 59 15 - 3.4-5.2 HG LEU 29 - HB3 GLN 25 far 0 83 0 - 5.5-6.8 HB2 MET 113 - HG2 PRO 118 far 0 62 0 - 8.5-10.5 HG2 PRO 129 - HG2 PRO 118 far 0 73 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 213 from aliabs.peaks (2.10, 2.10, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 25 + HB3 GLN 25 OK 100 100 - 100 HG2 PRO 118 + HG2 PRO 118 OK 71 71 - 100 Peak 214 from aliabs.peaks (2.37, 2.10, 28.45 ppm; 5.08 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.3-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 far 0 39 0 - 6.1-7.2 HE2 LYS 123 - HG2 PRO 118 far 0 50 0 - 6.4-10.0 HG3 MET 11 - HB3 GLN 25 far 0 100 0 - 7.8-20.2 HG2 MET 59 - HB3 GLN 25 far 0 68 0 - 9.6-13.0 HG3 MET 59 - HB3 GLN 25 far 0 60 0 - 9.7-13.4 HB2 GLN 47 - HG2 PRO 118 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 215 from aliabs.peaks (2.40, 2.10, 28.45 ppm; 4.85 A): 4 out of 9 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 63 63 100 100 2.3-3.0 2.3=100 HG2 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.2-2.9 2.9=100 QE MET 46 + HG2 PRO 118 OK 40 52 100 76 3.9-5.0 3974/1.8=27...(10) HG2 MET 46 - HG2 PRO 118 far 0 73 0 - 6.1-7.2 HG3 MET 11 - HB3 GLN 25 far 0 63 0 - 7.8-20.2 HG2 MET 59 - HB3 GLN 25 far 0 100 0 - 9.6-13.0 HG3 MET 59 - HB3 GLN 25 far 0 100 0 - 9.7-13.4 HG3 GLN 47 - HG2 PRO 118 far 0 46 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 219 from aliabs.peaks (4.06, 2.37, 33.42 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.6-3.8 3.9=100 HA LEU 26 + HG2 GLN 25 OK 49 100 50 98 3.9-5.6 9775/1.8=44, 4.8/198=22...(24) HA LYS 24 - HG2 GLN 25 far 0 100 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 220 from aliabs.peaks (2.18, 2.37, 33.42 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HG LEU 29 - HG2 GLN 25 far 0 83 0 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 221 from aliabs.peaks (2.10, 2.37, 33.42 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 LEU 26 - HG2 GLN 25 far 0 85 0 - 5.3-6.8 HB3 LYS 61 - HG2 GLN 25 far 0 90 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 222 from aliabs.peaks (2.37, 2.37, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 25 + HG2 GLN 25 OK 100 100 - 100 Peak 223 from aliabs.peaks (2.40, 2.37, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG2 GLN 25 + HG2 GLN 25 OK 60 60 - 100 Reference assignment not found: HG3 GLN 25 - HG2 GLN 25 Peak 227 from aliabs.peaks (4.06, 2.40, 33.42 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.5-3.6 3.9=100 HA LEU 26 + HG3 GLN 25 OK 94 100 95 99 3.2-5.1 9775=57, 4.8/199=26...(25) HA LYS 24 - HG3 GLN 25 far 0 100 0 - 6.9-7.8 HA LEU 132 - HG3 GLN 133 far 0 38 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 228 from aliabs.peaks (2.18, 2.40, 33.42 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 29 + HG3 GLN 25 OK 83 83 100 100 4.3-6.2 ~8073=82, ~10532=58...(24) HB2 MET 113 - HG3 GLN 133 far 0 45 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 229 from aliabs.peaks (2.10, 2.40, 33.42 ppm; 6.49 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 26 + HG3 GLN 25 OK 85 85 100 100 4.9-6.3 3.0/9775=58, ~219=28...(28) HB2 PRO 129 - HG3 GLN 133 far 0 47 0 - 8.1-9.5 HB2 GLU 131 - HG3 GLN 133 far 0 46 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 230 from aliabs.peaks (2.37, 2.40, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG3 GLN 25 + HG3 GLN 25 OK 60 60 - 100 Reference assignment not found: HG2 GLN 25 - HG3 GLN 25 Peak 231 from aliabs.peaks (2.40, 2.40, 33.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 25 + HG3 GLN 25 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 40 40 - 100 Peak 236 from aliabs.peaks (4.06, 4.06, 57.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HA LEU 26 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 78 78 - 100 HA LEU 132 + HA LEU 132 OK 47 47 - 100 Peak 237 from aliabs.peaks (2.08, 4.06, 57.28 ppm; 4.55 A): 5 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + HA LEU 26 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 35 + HA LYS 34 OK 75 79 100 95 4.7-4.8 ~6174=44, ~6172=44...(10) HG2 PRO 33 + HA LYS 34 OK 69 69 100 100 4.6-4.8 6160/3.0=79...(16) HB3 GLN 25 + HA LEU 26 OK 54 85 65 98 4.2-5.5 2.9/9775=42, 6075/2.9=30...(23) HB2 GLU 131 + HA LEU 132 OK 52 55 95 99 3.8-5.5 7661/2.8=71...(11) HG3 PRO 33 - HA LYS 34 far 0 83 0 - 6.1-6.3 HB3 LYS 36 - HA LYS 34 far 0 65 0 - 6.6-7.0 HA ARG 35 - HA LEU 26 far 0 97 0 - 6.7-8.4 HB2 PRO 129 - HA LEU 132 far 0 54 0 - 7.5-7.7 HB3 LYS 36 - HA LEU 26 far 0 83 0 - 7.8-9.2 HB3 GLN 62 - HA LEU 26 far 0 83 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 238 from aliabs.peaks (1.65, 4.06, 57.28 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.6-2.7 3.0=100 HG3 LYS 34 + HA LYS 34 OK 69 69 100 100 3.9-4.0 4.0=100 HG13 ILE 136 - HA LEU 132 far 0 40 0 - 6.2-6.5 HD2 LYS 24 - HA LEU 26 far 0 87 0 - 7.1-9.6 HB2 LEU 95 - HA LEU 26 far 0 85 0 - 7.3-7.7 HB3 LEU 64 - HA LEU 26 far 0 87 0 - 8.3-8.7 HB2 MET 68 - HA LEU 26 far 0 71 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 239 from aliabs.peaks (1.69, 4.06, 57.28 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HG13 ILE 136 - HA LEU 132 far 0 36 0 - 6.2-6.5 HB2 LEU 95 - HA LEU 26 far 0 73 0 - 7.3-7.7 HB3 LEU 95 - HA LEU 26 far 0 95 0 - 8.5-9.1 HB2 MET 68 - HA LEU 26 far 0 87 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 240 from aliabs.peaks (1.20, 4.06, 57.28 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 26 + HA LEU 26 OK 100 100 100 100 3.1-3.6 4.0=100 HG12 ILE 56 - HA LEU 26 far 0 97 0 - 6.3-8.1 HG13 ILE 56 - HA LEU 26 far 0 100 0 - 6.8-8.1 QD1 LEU 69 - HA LEU 26 far 0 89 0 - 8.5-9.0 QG2 THR 18 - HA LEU 26 far 0 95 0 - 8.6-16.4 QD1 LEU 26 - HA LYS 34 far 0 86 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 241 from aliabs.peaks (1.08, 4.06, 57.28 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.7-1.8 3.8=100 HG2 ARG 35 - HA LEU 26 far 0 60 0 - 5.1-7.8 HG2 ARG 35 - HA LYS 34 far 0 45 0 - 5.1-7.7 Violated in 0 structures by 0.00 A. Peak 244 from aliabs.peaks (4.06, 2.08, 41.95 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HB2 LEU 26 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 25 + HB2 LEU 26 OK 99 100 100 100 5.6-5.7 202/4.6=43, 3.6/6081=42...(23) HA LYS 24 + HB2 LEU 26 OK 82 97 100 84 5.0-5.5 11347/4.6=74...(4) Violated in 0 structures by 0.00 A. Peak 245 from aliabs.peaks (2.08, 2.08, 41.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 26 + HB2 LEU 26 OK 100 100 - 100 Peak 246 from aliabs.peaks (1.65, 2.08, 41.95 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 24 - HB2 LEU 26 far 0 87 0 - 6.7-8.9 HB3 LEU 64 - HB2 LEU 26 far 0 87 0 - 9.1-9.8 HB2 LEU 95 - HB2 LEU 26 far 0 85 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 247 from aliabs.peaks (1.69, 2.08, 41.95 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 LEU 95 - HB2 LEU 26 far 0 73 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 248 from aliabs.peaks (1.20, 2.08, 41.95 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.6-2.9 3.2=100 HG12 ILE 56 + HB2 LEU 26 OK 24 97 25 100 5.0-6.5 ~10911=63, ~10595=60...(35) HG13 ILE 56 - HB2 LEU 26 far 5 100 5 - 5.1-6.6 QG2 THR 18 - HB2 LEU 26 far 0 95 0 - 7.6-14.8 Violated in 0 structures by 0.00 A. Peak 249 from aliabs.peaks (1.08, 2.08, 41.95 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.9-3.1 3.1=100 HG2 ARG 35 - HB2 LEU 26 far 0 60 0 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 252 from aliabs.peaks (4.06, 1.65, 41.95 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.6-2.7 3.0=100 HA LYS 24 - HB3 LEU 26 far 0 97 0 - 6.1-6.8 HA GLN 25 - HB3 LEU 26 far 0 100 0 - 6.5-6.6 HA LEU 26 - HB2 LEU 95 far 0 51 0 - 7.3-7.7 HA LEU 26 - HB3 LEU 64 far 0 56 0 - 8.3-8.7 HA GLN 25 - HB2 LEU 95 far 0 50 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 253 from aliabs.peaks (2.08, 1.65, 41.95 ppm; 4.67 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 25 - HB3 LEU 26 far 0 85 0 - 5.5-7.2 HB3 LYS 36 - HB3 LEU 26 far 0 83 0 - 6.2-7.9 HA ARG 35 - HB3 LEU 26 far 0 97 0 - 6.5-8.1 HB3 GLN 62 - HB2 LEU 95 far 0 36 0 - 7.7-8.7 HB3 GLN 62 - HB3 LEU 64 far 0 40 0 - 7.7-8.1 HB3 GLN 25 - HB3 LEU 64 far 0 42 0 - 8.3-9.6 HB3 GLN 25 - HB2 LEU 95 far 0 37 0 - 8.8-9.8 HB2 LEU 26 - HB3 LEU 64 far 0 56 0 - 9.1-9.8 HB2 LEU 26 - HB2 LEU 95 far 0 51 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 254 from aliabs.peaks (1.65, 1.65, 41.95 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 26 + HB3 LEU 26 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 43 43 - 100 HB2 LEU 95 + HB2 LEU 95 OK 37 37 - 100 Peak 255 from aliabs.peaks (1.69, 1.65, 41.95 ppm; 3.94 A): 4 out of 14 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 97 + HB2 LEU 95 OK 49 50 100 99 3.8-4.2 262=41, 10140/3.9=32...(27) HB3 LEU 95 + HB2 LEU 95 OK 44 44 100 100 1.8-1.8 1.8=100 HB2 MET 68 + HB2 LEU 95 OK 39 39 100 100 3.7-4.2 8430/3.1=40, 2.9/1985=29...(29) HB2 LEU 95 - HB3 LEU 64 far 0 34 0 - 6.2-7.1 HB3 LEU 95 - HB3 LEU 64 far 0 49 0 - 6.3-7.4 HG LEU 97 - HB3 LEU 64 far 0 55 0 - 6.4-7.8 HG LEU 26 - HB3 LEU 64 far 0 56 0 - 6.9-8.0 HB VAL 71 - HB2 LEU 95 far 0 31 0 - 7.7-8.2 HD2 LYS 93 - HB2 LEU 95 far 0 40 0 - 8.2-10.9 HD3 LYS 93 - HB2 LEU 95 far 0 30 0 - 8.4-10.5 HG LEU 26 - HB2 LEU 95 far 0 51 0 - 8.5-9.7 HB2 LEU 95 - HB3 LEU 26 far 0 73 0 - 9.2-9.7 HB2 MET 68 - HB3 LEU 64 far 0 43 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 256 from aliabs.peaks (1.20, 1.65, 41.95 ppm; 4.45 A): 3 out of 17 assignments used, quality = 1.00: * QD1 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.9-2.2 3.2=100 QD1 LEU 69 + HB2 LEU 95 OK 40 40 100 99 4.0-4.2 9063/3.0=41, 9074/3.1=31...(26) QG2 THR 107 + HB3 LEU 64 OK 35 43 95 86 4.2-5.3 11375/3.1=70, 9252=15...(10) QD1 LEU 69 - HB3 LEU 64 far 0 44 0 - 5.2-5.7 HG12 ILE 56 - HB3 LEU 26 far 0 97 0 - 5.4-7.3 HG13 ILE 56 - HB3 LEU 26 far 0 100 0 - 5.6-7.0 QD1 LEU 26 - HB3 LEU 64 far 0 56 0 - 5.8-6.6 HG12 ILE 56 - HB3 LEU 64 far 0 52 0 - 6.0-8.1 HG13 ILE 56 - HB3 LEU 64 far 0 56 0 - 6.3-7.5 QD1 LEU 26 - HB2 LEU 95 far 0 51 0 - 7.4-7.7 QG2 THR 107 - HB2 LEU 95 far 0 39 0 - 8.0-9.3 HB3 LEU 108 - HB3 LEU 64 far 0 55 0 - 8.1-9.1 HB2 LEU 72 - HB2 LEU 95 far 0 42 0 - 8.4-8.7 HB3 LEU 108 - HB2 LEU 95 far 0 50 0 - 8.4-9.7 QG2 THR 18 - HB3 LEU 26 far 0 95 0 - 8.9-16.1 QD1 LEU 69 - HB3 LEU 26 far 0 89 0 - 9.5-10.0 HG12 ILE 56 - HB2 LEU 95 far 0 47 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 257 from aliabs.peaks (1.08, 1.65, 41.95 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.7-3.0 3.1=100 QD2 LEU 26 - HB3 LEU 64 far 0 56 0 - 5.0-5.3 HG2 ARG 35 - HB3 LEU 26 far 0 60 0 - 5.2-7.7 QD2 LEU 26 - HB2 LEU 95 far 0 51 0 - 5.3-6.1 HG2 ARG 35 - HB2 LEU 95 far 0 24 0 - 8.6-12.5 HG13 ILE 91 - HB2 LEU 95 far 0 35 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 260 from aliabs.peaks (4.06, 1.69, 26.80 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HA GLN 25 - HG LEU 26 far 0 100 0 - 6.1-6.7 HA LYS 24 - HG LEU 26 far 0 97 0 - 6.7-7.2 HA GLU 90 - HG LEU 97 far 0 78 0 - 8.2-8.8 HA VAL 53 - HG LEU 26 far 0 87 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 261 from aliabs.peaks (2.08, 1.69, 26.80 ppm; 5.93 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLN 25 + HG LEU 26 OK 83 85 100 98 3.9-5.9 4.6/6083=84, 277/2.1=31...(12) HB3 GLU 142 - HG3 ARG 141 far 8 54 15 - 4.7-8.2 HG3 PRO 98 - HG LEU 97 far 0 60 0 - 7.4-7.8 HB3 GLN 62 - HG LEU 97 far 0 69 0 - 7.8-9.3 HB3 LYS 36 - HG LEU 26 far 0 83 0 - 8.7-10.8 HB3 GLN 62 - HG LEU 26 far 0 83 0 - 9.1-9.7 HA ARG 35 - HG LEU 26 far 0 97 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 262 from aliabs.peaks (1.65, 1.69, 26.80 ppm; 3.94 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 95 + HG LEU 97 OK 70 71 100 99 3.8-4.2 3.9/10140=29...(27) HG2 ARG 140 - HG3 ARG 141 far 0 62 0 - 4.7-8.1 HG3 ARG 144 - HG3 ARG 141 far 0 30 0 - 4.7-13.4 HB3 LEU 64 - HG LEU 97 far 0 73 0 - 6.4-7.8 HB2 MET 68 - HG LEU 97 far 0 58 0 - 6.5-6.9 HD3 LYS 93 - HG LEU 97 far 0 73 0 - 6.8-8.5 HB3 LEU 64 - HG LEU 26 far 0 87 0 - 6.9-8.0 HB2 ARG 145 - HG3 ARG 141 far 0 43 0 - 7.6-16.3 HD2 LYS 24 - HG LEU 26 far 0 87 0 - 7.6-10.5 HB2 LEU 95 - HG LEU 26 far 0 85 0 - 8.5-9.7 HB2 PRO 57 - HG LEU 97 far 0 83 0 - 8.9-10.0 HB2 PRO 57 - HG LEU 26 far 0 97 0 - 9.0-10.1 HG2 ARG 89 - HG LEU 97 far 0 71 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 263 from aliabs.peaks (1.69, 1.69, 26.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 26 + HG LEU 26 OK 100 100 - 100 HG LEU 97 + HG LEU 97 OK 88 88 - 100 HG3 ARG 141 + HG3 ARG 141 OK 62 62 - 100 Peak 264 from aliabs.peaks (1.20, 1.69, 26.80 ppm; 4.27 A): 4 out of 10 assignments used, quality = 1.00: * QD1 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 56 + HG LEU 26 OK 100 100 100 100 3.7-4.9 2.1/11464=73, ~10911=61...(30) HG12 ILE 56 + HG LEU 26 OK 97 97 100 100 3.3-4.7 2.1/11464=73, ~10911=61...(28) QD1 LEU 69 + HG LEU 97 OK 42 74 100 57 4.3-4.7 9893=15, 9074/3162=12...(11) QG2 THR 107 - HG LEU 97 far 0 73 0 - 6.3-7.8 HB3 LEU 108 - HG LEU 97 far 0 88 0 - 7.3-8.0 QG2 THR 18 - HG LEU 26 far 0 95 0 - 7.7-14.1 HB2 LEU 72 - HG LEU 97 far 0 78 0 - 8.6-9.0 QD1 LEU 69 - HG LEU 26 far 0 89 0 - 9.0-9.6 QD1 LEU 26 - HG LEU 97 far 0 90 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 265 from aliabs.peaks (1.08, 1.69, 26.80 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 26 - HG LEU 97 far 0 90 0 - 7.8-8.7 HG2 ARG 35 - HG LEU 26 far 0 60 0 - 7.9-10.4 HG13 ILE 91 - HG LEU 97 far 0 66 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 268 from aliabs.peaks (4.06, 1.20, 24.08 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 26 + QD1 LEU 26 OK 100 100 100 100 3.1-3.6 240=100, 276/2.1=67...(25) HA GLN 25 - QD1 LEU 26 far 0 100 0 - 6.8-7.0 HA VAL 53 - QD1 LEU 26 far 0 87 0 - 6.8-7.7 HA LYS 24 - QD1 LEU 26 far 0 97 0 - 6.8-7.5 HA GLU 90 - QD1 LEU 69 far 0 48 0 - 7.4-7.6 HA LEU 26 - QD1 LEU 69 far 0 58 0 - 8.5-9.0 HA LYS 34 - QD1 LEU 26 far 0 96 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 269 from aliabs.peaks (2.08, 1.20, 24.08 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.6-2.9 3.2=100 HB3 GLN 25 - QD1 LEU 26 far 0 85 0 - 5.3-6.8 HA ARG 35 - QD1 LEU 26 far 0 97 0 - 6.6-7.8 HB3 LYS 36 - QD1 LEU 26 far 0 83 0 - 6.9-8.3 HB3 GLN 62 - QD1 LEU 26 far 0 83 0 - 9.1-9.6 HB3 GLN 62 - QD1 LEU 69 far 0 41 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 270 from aliabs.peaks (1.65, 1.20, 24.08 ppm; 3.94 A): 3 out of 18 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.2 3.2=100 HB2 LEU 95 + QD1 LEU 69 OK 41 43 100 97 4.0-4.2 3.0/9063=29, 3.1/2143=23...(24) HB2 MET 68 + QD1 LEU 69 OK 29 34 100 87 4.0-4.2 4.4/6694=37, 3.6/8441=34...(16) HB3 LEU 64 - QD1 LEU 69 far 0 44 0 - 5.2-5.7 HB3 LEU 64 - QD1 LEU 26 far 0 87 0 - 5.8-6.6 HB VAL 71 - QD1 LEU 69 far 0 43 0 - 5.9-6.0 HB2 PRO 57 - QD1 LEU 69 far 0 52 0 - 7.0-7.4 HB2 LEU 95 - QD1 LEU 26 far 0 85 0 - 7.4-7.7 HB2 LEU 87 - QD1 LEU 69 far 0 32 0 - 7.5-10.2 HB2 PRO 57 - QD1 LEU 26 far 0 97 0 - 7.5-8.5 HD2 LYS 24 - QD1 LEU 26 far 0 87 0 - 8.2-10.2 HB2 MET 68 - QD1 LEU 26 far 0 71 0 - 8.3-8.9 HG2 ARG 89 - QD1 LEU 69 far 0 43 0 - 8.8-9.6 HB2 LYS 114 - QD1 LEU 69 far 0 57 0 - 8.8-10.1 HB2 LYS 114 - QD1 LEU 26 far 0 100 0 - 8.8-10.0 HD3 LYS 93 - QD1 LEU 69 far 0 44 0 - 8.9-9.7 HB3 LEU 26 - QD1 LEU 69 far 0 58 0 - 9.5-10.0 HB VAL 71 - QD1 LEU 26 far 0 85 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 271 from aliabs.peaks (1.69, 1.20, 24.08 ppm; 3.30 A): 1 out of 15 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 - QD1 LEU 69 far 0 35 0 - 4.0-4.2 HB2 MET 68 - QD1 LEU 69 far 0 44 0 - 4.0-4.2 HG LEU 97 - QD1 LEU 69 far 0 56 0 - 4.3-4.7 HB3 LEU 95 - QD1 LEU 69 far 0 50 0 - 4.5-4.7 HB VAL 71 - QD1 LEU 69 far 0 35 0 - 5.9-6.0 HB2 LEU 95 - QD1 LEU 26 far 0 73 0 - 7.4-7.7 HB2 MET 68 - QD1 LEU 26 far 0 87 0 - 8.3-8.9 HB3 LEU 95 - QD1 LEU 26 far 0 95 0 - 8.5-8.9 HD2 LYS 93 - QD1 LEU 69 far 0 45 0 - 8.6-9.5 HG2 ARG 89 - QD1 LEU 69 far 0 35 0 - 8.8-9.6 HD3 LYS 93 - QD1 LEU 69 far 0 34 0 - 8.9-9.7 HG LEU 26 - QD1 LEU 69 far 0 58 0 - 9.0-9.6 HB VAL 71 - QD1 LEU 26 far 0 73 0 - 9.6-10.3 HG LEU 97 - QD1 LEU 26 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 272 from aliabs.peaks (1.20, 1.20, 24.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 26 + QD1 LEU 26 OK 100 100 - 100 QD1 LEU 69 + QD1 LEU 69 OK 45 45 - 100 Peak 273 from aliabs.peaks (1.08, 1.20, 24.08 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.0-2.1 2.1=100 HG13 ILE 91 - QD1 LEU 69 far 0 40 0 - 3.9-4.0 HG2 ARG 35 - QD1 LEU 26 far 0 60 0 - 5.8-8.2 QD2 LEU 26 - QD1 LEU 69 far 0 58 0 - 6.1-6.5 HG2 ARG 35 - QD1 LEU 69 far 0 28 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 276 from aliabs.peaks (4.06, 1.08, 26.57 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.7-1.8 3.8=100 HA GLN 25 - QD2 LEU 26 far 0 100 0 - 4.5-5.2 HA LYS 24 - QD2 LEU 26 far 0 97 0 - 6.4-6.9 HA VAL 53 - QD2 LEU 26 far 0 87 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 277 from aliabs.peaks (2.08, 1.08, 26.57 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.9-3.1 3.1=100 HB3 GLN 25 + QD2 LEU 26 OK 45 85 75 71 3.1-4.8 4.6/6085=22, 261/2.1=18...(13) HB3 GLN 62 - QD2 LEU 26 far 0 83 0 - 6.5-7.4 HA ARG 35 - QD2 LEU 26 far 0 97 0 - 6.7-7.5 HB3 LYS 36 - QD2 LEU 26 far 0 83 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 278 from aliabs.peaks (1.65, 1.08, 26.57 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.7-3.0 3.1=100 HB3 LEU 64 - QD2 LEU 26 far 0 87 0 - 5.0-5.3 HB2 LEU 95 - QD2 LEU 26 far 0 85 0 - 5.3-6.1 HD2 LYS 24 - QD2 LEU 26 far 0 87 0 - 6.8-9.5 HB2 MET 68 - QD2 LEU 26 far 0 71 0 - 6.9-7.6 HB2 PRO 57 - QD2 LEU 26 far 0 97 0 - 7.3-8.1 HB VAL 71 - QD2 LEU 26 far 0 85 0 - 8.9-9.7 HB2 LYS 114 - QD2 LEU 26 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 279 from aliabs.peaks (1.69, 1.08, 26.57 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 - QD2 LEU 26 far 0 73 0 - 5.3-6.1 HB3 LEU 95 - QD2 LEU 26 far 0 95 0 - 6.4-7.0 HB2 MET 68 - QD2 LEU 26 far 0 87 0 - 6.9-7.6 HG LEU 97 - QD2 LEU 26 far 0 99 0 - 7.8-8.7 HB VAL 71 - QD2 LEU 26 far 0 73 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 280 from aliabs.peaks (1.20, 1.08, 26.57 ppm; 3.01 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.0-2.1 2.1=100 HG12 ILE 56 - QD2 LEU 26 far 10 97 10 - 3.5-5.6 HG13 ILE 56 - QD2 LEU 26 far 0 100 0 - 4.1-5.3 QD1 LEU 69 - QD2 LEU 26 far 0 89 0 - 6.1-6.5 QG2 THR 18 - QD2 LEU 26 far 0 95 0 - 7.3-13.1 QG2 THR 107 - QD2 LEU 26 far 0 87 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 281 from aliabs.peaks (1.08, 1.08, 26.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 26 + QD2 LEU 26 OK 100 100 - 100 Peak 284 from aliabs.peaks (3.78, 3.78, 61.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + HA TYR 27 OK 100 100 - 100 Peak 285 from aliabs.peaks (3.06, 3.78, 61.72 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 27 + HA TYR 27 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ASP 65 - HA TYR 27 far 0 85 0 - 7.8-10.6 HB3 ASP 30 - HA TYR 27 far 0 96 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 286 from aliabs.peaks (2.97, 3.78, 61.72 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.6-2.8 3.0=100 HB3 PHE 67 - HA TYR 27 far 0 89 0 - 6.5-7.4 HB2 ASP 30 - HA TYR 27 far 0 100 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 287 from aliabs.peaks (7.18, 3.78, 61.72 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * QD TYR 27 + HA TYR 27 OK 100 100 100 100 2.0-3.0 3.7=100 H LYS 36 + HA TYR 27 OK 84 100 85 99 3.7-5.7 6203/10970=62...(12) Violated in 0 structures by 0.00 A. Peak 291 from aliabs.peaks (3.78, 3.06, 38.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.9-3.0 3.0=100 HA TYR 27 - HB3 ASP 65 far 0 61 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 292 from aliabs.peaks (3.06, 3.06, 38.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 27 + HB2 TYR 27 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 45 45 - 100 Peak 293 from aliabs.peaks (2.97, 3.06, 38.91 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TYR 27 + HB2 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB3 ASP 65 OK 26 48 85 63 3.7-5.5 10536/8068=23, 1943=21...(10) HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 7.1-9.1 HB3 PHE 67 - HB2 TYR 27 far 0 89 0 - 9.0-9.9 HA VAL 71 - HB3 ASP 65 far 0 56 0 - 9.6-10.2 HB2 ASP 30 - HB2 TYR 27 far 0 100 0 - 9.7-11.7 HB3 TYR 27 - HB3 ASP 65 far 0 61 0 - 9.9-12.1 HB2 TYR 115 - HB3 ASP 65 far 0 47 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 294 from aliabs.peaks (7.18, 3.06, 38.91 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 - HB2 TYR 27 far 0 100 0 - 6.3-8.2 QD TYR 27 - HB3 ASP 65 far 0 61 0 - 8.5-11.8 H LYS 36 - HB3 ASP 65 far 0 61 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 298 from aliabs.peaks (3.78, 2.97, 38.91 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.6-2.8 3.0=100 HA TYR 27 - HB3 PHE 67 poor 7 33 20 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 299 from aliabs.peaks (3.06, 2.97, 38.91 ppm; 3.83 A): 1 out of 10 assignments used, quality = 1.00: * HB2 TYR 27 + HB3 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 65 - HB3 PHE 67 poor 13 24 85 64 3.7-5.5 8068/10536=22, 293=21...(9) HB3 ASP 30 - HB3 PHE 67 far 0 29 0 - 4.8-5.9 HB3 TRP 88 - HB2 PHE 106 far 0 57 0 - 7.1-7.9 HE3 LYS 86 - HB2 PHE 106 far 0 66 0 - 8.9-12.5 HB2 TYR 27 - HB3 PHE 67 far 0 33 0 - 9.0-9.9 HE3 LYS 34 - HB3 PHE 67 far 0 33 0 - 9.6-11.8 HB3 ASP 30 - HB3 TYR 27 far 0 96 0 - 9.8-10.8 HB3 ASP 65 - HB3 TYR 27 far 0 85 0 - 9.9-12.1 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 300 from aliabs.peaks (2.97, 2.97, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HB3 TYR 27 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 53 53 - 100 HB3 PHE 67 + HB3 PHE 67 OK 25 25 - 100 Peak 301 from aliabs.peaks (7.18, 2.97, 38.91 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.7 2.6=100 H LYS 36 - HB3 TYR 27 far 5 100 5 - 5.2-8.0 H LYS 36 - HB3 PHE 67 far 0 33 0 - 6.8-7.6 QD TYR 27 - HB3 PHE 67 far 0 33 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 305 from aliabs.peaks (4.55, 4.55, 55.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 Peak 306 from aliabs.peaks (2.23, 4.55, 55.40 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.1-2.4 326=99, 1.8/309=69...(15) Violated in 0 structures by 0.00 A. Peak 307 from aliabs.peaks (1.86, 4.55, 55.40 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 0 89 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 308 from aliabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.1-2.4 326=100, 1.8/309=69...(15) HB2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 309 from aliabs.peaks (2.45, 4.55, 55.40 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 3.3-3.5 333=100, 1.8/326=79...(12) HG2 MET 68 - HA GLU 28 far 0 73 0 - 8.1-8.9 HB2 ASP 65 - HA GLU 28 far 0 73 0 - 8.2-10.3 HB3 PRO 33 - HA GLU 28 far 0 81 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 312 from aliabs.peaks (4.55, 2.23, 29.45 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from aliabs.peaks (2.23, 2.23, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 314 from aliabs.peaks (1.86, 2.23, 29.45 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 36 - HB2 GLU 28 far 0 89 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 315 from aliabs.peaks (2.22, 2.23, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB2 GLU 28 + HB2 GLU 28 OK 99 99 - 100 Reference assignment not found: HG2 GLU 28 - HB2 GLU 28 Peak 316 from aliabs.peaks (2.45, 2.23, 29.45 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB2 GLU 28 far 0 73 0 - 8.5-10.6 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 8.9-10.0 HG2 MET 11 - HB2 GLU 28 far 0 92 0 - 9.6-24.5 Violated in 0 structures by 0.00 A. Peak 319 from aliabs.peaks (4.55, 1.86, 29.45 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 320 from aliabs.peaks (2.23, 1.86, 29.45 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 + HB3 GLU 28 OK 99 99 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 321 from aliabs.peaks (1.86, 1.86, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 322 from aliabs.peaks (2.22, 1.86, 29.45 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 GLU 28 + HB3 GLU 28 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 323 from aliabs.peaks (2.45, 1.86, 29.45 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ASP 65 - HB3 GLU 28 far 0 73 0 - 8.6-10.7 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 326 from aliabs.peaks (4.55, 2.22, 36.17 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.1-2.4 309/1.8=69, 3.8=68...(15) Violated in 0 structures by 0.00 A. Peak 327 from aliabs.peaks (2.23, 2.22, 36.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLU 28 + HG2 GLU 28 OK 99 99 - 100 HG2 GLU 37 + HG2 GLU 37 OK 64 64 - 100 HG2 GLU 75 + HG2 GLU 75 OK 26 26 - 100 Reference assignment not found: HB2 GLU 28 - HG2 GLU 28 Peak 328 from aliabs.peaks (1.86, 2.22, 36.17 ppm; 3.23 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LYS 76 - HG2 GLU 75 far 0 45 0 - 3.9-4.2 HB2 LYS 36 - HG2 GLU 37 far 0 55 0 - 4.7-6.3 HB2 LYS 36 - HG2 GLU 28 far 0 89 0 - 6.4-8.0 HB2 LYS 93 - HG2 GLU 75 far 0 37 0 - 9.1-9.7 HB3 LYS 85 - HG2 GLU 75 far 0 43 0 - 9.5-10.9 HG LEU 69 - HG2 GLU 75 far 0 45 0 - 9.6-10.4 HB3 LEU 126 - HG2 GLU 75 far 0 45 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 329 from aliabs.peaks (2.22, 2.22, 36.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 57 57 - 100 HG2 GLU 75 + HG2 GLU 75 OK 33 33 - 100 Peak 330 from aliabs.peaks (2.45, 2.22, 36.17 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 33 - HG2 GLU 37 far 0 49 0 - 4.5-6.3 HB3 PRO 33 - HG2 GLU 28 far 0 81 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 333 from aliabs.peaks (4.55, 2.45, 36.17 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HG3 GLU 28 OK 100 100 100 100 3.3-3.5 309=100, 326/1.8=84...(12) Violated in 0 structures by 0.00 A. Peak 334 from aliabs.peaks (2.23, 2.45, 36.17 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 + HG3 GLU 28 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 335 from aliabs.peaks (1.86, 2.45, 36.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 0 89 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 336 from aliabs.peaks (2.22, 2.45, 36.17 ppm; 2.78 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 + HG3 GLU 28 OK 97 99 100 97 2.2-3.0 3.0=82, 3.0/309=34...(15) Violated in 0 structures by 0.00 A. Peak 337 from aliabs.peaks (2.45, 2.45, 36.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 Peak 340 from aliabs.peaks (3.94, 3.94, 58.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 341 from aliabs.peaks (1.53, 3.94, 58.31 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 342 from aliabs.peaks (1.48, 3.94, 58.31 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 66 - HA LEU 29 far 0 89 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 343 from aliabs.peaks (2.16, 3.94, 58.31 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 100 100 3.2-3.3 3.7=94, 2.1/372=90...(15) HB2 GLN 25 - HA LEU 29 far 0 83 0 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 344 from aliabs.peaks (0.92, 3.94, 58.31 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.9-2.3 372=100, 2.1/343=43...(17) QG1 VAL 63 - HA LEU 29 far 0 99 0 - 6.1-6.8 QD1 LEU 97 - HA LEU 29 far 0 60 0 - 8.7-9.8 HB2 LEU 64 - HA LEU 29 far 0 100 0 - 9.5-11.0 QG2 ILE 91 - HA LEU 29 far 0 78 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 345 from aliabs.peaks (0.98, 3.94, 58.31 ppm; 3.90 A increased from 3.67 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HA LEU 29 OK 100 100 100 100 3.7-3.9 380=97, 2.1/372=96...(15) HG3 ARG 35 - HA LEU 29 far 0 92 0 - 4.8-7.8 QG2 VAL 63 - HA LEU 29 far 0 73 0 - 5.7-6.2 HB2 LEU 39 - HA LEU 29 far 0 100 0 - 8.9-9.7 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 9.1-10.6 Violated in 1 structures by 0.00 A. Peak 348 from aliabs.peaks (3.94, 1.53, 42.06 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 far 0 96 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 349 from aliabs.peaks (1.53, 1.53, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 350 from aliabs.peaks (1.48, 1.53, 42.06 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HB2 LEU 29 far 0 89 0 - 7.6-8.7 HG2 LYS 34 - HB2 LEU 29 far 0 73 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 351 from aliabs.peaks (2.16, 1.53, 42.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 25 - HB2 LEU 29 far 0 83 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 352 from aliabs.peaks (0.92, 1.53, 42.06 ppm; 3.25 A increased from 2.89 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 7.2-8.3 QD1 LEU 97 - HB2 LEU 29 far 0 60 0 - 8.1-10.6 QG2 ILE 91 - HB2 LEU 29 far 0 78 0 - 8.2-10.0 HB2 LEU 64 - HB2 LEU 29 far 0 100 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 353 from aliabs.peaks (0.98, 1.53, 42.06 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 35 - HB2 LEU 29 poor 18 92 20 - 2.3-7.2 QG2 VAL 63 - HB2 LEU 29 far 0 73 0 - 6.1-7.0 HB2 LEU 39 - HB2 LEU 29 far 0 100 0 - 7.0-8.6 QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 356 from aliabs.peaks (3.94, 1.48, 42.06 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 0 96 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 357 from aliabs.peaks (1.53, 1.48, 42.06 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB3 LEU 29 far 0 65 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 358 from aliabs.peaks (1.48, 1.48, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 359 from aliabs.peaks (2.16, 1.48, 42.06 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 25 - HB3 LEU 29 far 0 83 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 360 from aliabs.peaks (0.92, 1.48, 42.06 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=100 QG1 VAL 63 - HB3 LEU 29 far 0 99 0 - 7.4-8.3 QD1 LEU 97 - HB3 LEU 29 far 0 60 0 - 8.4-10.5 QG2 ILE 91 - HB3 LEU 29 far 0 78 0 - 8.5-9.6 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 361 from aliabs.peaks (0.98, 1.48, 42.06 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 35 + HB3 LEU 29 OK 27 92 50 60 2.3-7.0 369/3.0=13, 6135/6132=12...(12) QG2 VAL 63 - HB3 LEU 29 far 0 73 0 - 6.4-7.3 HB2 LEU 39 - HB3 LEU 29 far 0 100 0 - 6.9-8.5 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 364 from aliabs.peaks (3.94, 2.16, 26.52 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.2-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 365 from aliabs.peaks (1.53, 2.16, 26.52 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 366 from aliabs.peaks (1.48, 2.16, 26.52 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 66 - HG LEU 29 far 0 89 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 367 from aliabs.peaks (2.16, 2.16, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 368 from aliabs.peaks (0.92, 2.16, 26.52 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 - HG LEU 29 far 0 99 0 - 6.2-6.7 QG1 VAL 53 - HG LEU 29 far 0 95 0 - 9.0-9.8 QD1 LEU 97 - HG LEU 29 far 0 60 0 - 9.3-10.4 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 9.5-10.4 QG2 ILE 91 - HG LEU 29 far 0 78 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 369 from aliabs.peaks (0.98, 2.16, 26.52 ppm; 3.55 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 35 + HG LEU 29 OK 25 92 45 60 3.1-6.3 6126/6124=12, 361/3.0=12...(12) QG2 VAL 63 - HG LEU 29 far 0 73 0 - 5.2-5.7 HB2 LEU 39 - HG LEU 29 far 0 100 0 - 5.6-6.7 QD1 LEU 116 - HG LEU 29 far 0 63 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 372 from aliabs.peaks (3.94, 0.92, 23.00 ppm; 2.63 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 29 + QD2 LEU 29 OK 99 100 100 99 1.9-2.3 344=86, 343/2.1=36...(16) HA3 GLY 94 - QD2 LEU 29 far 0 96 0 - 7.8-8.3 HA TYR 112 - QD2 LEU 29 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 373 from aliabs.peaks (1.53, 0.92, 23.00 ppm; 3.35 A increased from 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 HG3 PRO 57 - QD2 LEU 29 far 0 92 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 374 from aliabs.peaks (1.48, 0.92, 23.00 ppm; 3.26 A increased from 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=100 HB3 LEU 66 - QD2 LEU 29 far 0 89 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 375 from aliabs.peaks (2.16, 0.92, 23.00 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD2 LEU 29 far 4 83 5 - 2.9-4.8 HG2 GLN 111 - QD2 LEU 29 far 0 60 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 376 from aliabs.peaks (0.92, 0.92, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 377 from aliabs.peaks (0.98, 0.92, 23.00 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QD2 LEU 29 far 7 73 10 - 3.0-3.5 HG3 ARG 35 - QD2 LEU 29 far 0 92 0 - 4.6-7.1 HB2 LEU 39 - QD2 LEU 29 far 0 100 0 - 6.1-6.8 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 380 from aliabs.peaks (3.94, 0.98, 25.10 ppm; 3.94 A increased from 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.7-3.9 345=100, 372/2.1=96...(15) HA3 GLY 94 - QD1 LEU 29 far 0 96 0 - 7.2-8.1 HA TYR 112 - QD1 LEU 29 far 0 85 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 381 from aliabs.peaks (1.53, 0.98, 25.10 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 PRO 57 - QD1 LEU 29 far 0 92 0 - 7.3-8.1 HG2 LYS 34 - QD1 LEU 29 far 0 65 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 382 from aliabs.peaks (1.48, 0.98, 25.10 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HB3 LEU 66 - QD1 LEU 29 far 0 89 0 - 4.2-5.1 HG2 LYS 34 - QD1 LEU 29 far 0 73 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 383 from aliabs.peaks (2.16, 0.98, 25.10 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD1 LEU 29 far 0 83 0 - 4.9-7.1 HB VAL 53 - QD1 LEU 29 far 0 65 0 - 9.2-10.0 HG2 GLN 111 - QD1 LEU 29 far 0 60 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 384 from aliabs.peaks (0.92, 0.98, 25.10 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 63 - QD1 LEU 29 far 0 99 0 - 5.5-6.0 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 6.5-7.4 QD1 LEU 97 - QD1 LEU 29 far 0 60 0 - 6.6-7.6 QG2 ILE 91 - QD1 LEU 29 far 0 78 0 - 6.6-7.3 QG1 VAL 53 - QD1 LEU 29 far 0 95 0 - 6.9-7.7 HB2 LEU 108 - QD1 LEU 29 far 0 100 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 385 from aliabs.peaks (0.98, 0.98, 25.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 386 from aliabs.peaks (7.30, 0.98, 25.10 ppm; 5.43 A): 2 out of 3 assignments used, quality = 1.00: H PHE 67 + QD1 LEU 29 OK 100 100 100 100 1.9-2.5 8398/8062=82...(28) * H ASP 30 + QD1 LEU 29 OK 100 100 100 100 4.1-4.5 6131/3.1=92, 6132/3.1=92...(17) QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 388 from aliabs.peaks (4.39, 4.39, 53.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HA ASP 30 OK 100 100 - 100 HA ASN 96 + HA ASN 96 OK 51 51 - 100 Peak 389 from aliabs.peaks (2.97, 4.39, 53.18 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 30 + HA ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 0 39 0 - 6.4-8.8 HB3 PHE 67 - HA ASP 30 far 0 83 0 - 6.5-7.7 HB3 TYR 27 - HA ASP 30 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 390 from aliabs.peaks (3.07, 4.39, 53.18 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ASP 30 - HA ASN 96 far 0 59 0 - 9.4-10.9 HB2 TYR 27 - HA ASP 30 far 0 96 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 393 from aliabs.peaks (4.39, 2.97, 42.06 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 33 - HB2 ASP 30 far 0 81 0 - 7.6-9.1 HA ASP 65 - HB2 ASP 30 far 0 68 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 394 from aliabs.peaks (2.97, 2.97, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 30 + HB2 ASP 30 OK 100 100 - 100 Peak 395 from aliabs.peaks (3.07, 2.97, 42.06 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 30 + HB2 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 34 - HB2 ASP 30 far 0 95 0 - 7.6-10.8 HE2 LYS 34 - HB2 ASP 30 far 0 89 0 - 7.6-10.0 HB2 TYR 27 - HB2 ASP 30 far 0 96 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 398 from aliabs.peaks (4.39, 3.07, 42.06 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.4-2.7 3.0=100 HA PRO 33 - HE2 LYS 34 far 0 43 0 - 6.9-8.3 HA PRO 33 - HE3 LYS 34 far 0 53 0 - 7.7-8.6 HA ASP 65 - HB3 ASP 30 far 0 68 0 - 7.8-8.4 HA PRO 33 - HB3 ASP 30 far 0 81 0 - 9.1-10.0 HA ASN 96 - HB3 ASP 30 far 0 95 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 399 from aliabs.peaks (2.97, 3.07, 42.06 ppm; 2.63 A): 1 out of 17 assignments used, quality = 1.00: * HB2 ASP 30 + HB3 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HB3 ASP 30 far 0 83 0 - 4.8-5.9 HA VAL 82 - HE2 LYS 86 far 0 79 0 - 7.1-7.9 HE3 LYS 85 - HE3 LYS 86 far 0 56 0 - 7.2-11.2 HE3 LYS 85 - HE2 LYS 86 far 0 57 0 - 7.5-10.0 HB2 ASP 30 - HE3 LYS 34 far 0 75 0 - 7.6-10.8 HA VAL 82 - HE3 LYS 86 far 0 77 0 - 7.6-8.8 HB2 ASP 30 - HE2 LYS 34 far 0 61 0 - 7.6-10.0 HE2 LYS 85 - HE2 LYS 86 far 0 70 0 - 7.8-9.7 HE2 LYS 85 - HE3 LYS 86 far 0 68 0 - 8.2-9.7 HA VAL 71 - HE3 LYS 34 far 0 72 0 - 8.6-11.1 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 8.6-10.1 HA VAL 71 - HE2 LYS 34 far 0 58 0 - 8.8-12.2 HB2 PHE 106 - HE3 LYS 86 far 0 75 0 - 8.9-12.5 HB3 PHE 67 - HE3 LYS 34 far 0 55 0 - 9.6-11.8 HB3 TYR 27 - HB3 ASP 30 far 0 100 0 - 9.8-10.8 HB2 PHE 106 - HE2 LYS 86 far 0 77 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 400 from aliabs.peaks (3.07, 3.07, 42.06 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 ASP 30 + HB3 ASP 30 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 95 95 - 100 HE3 LYS 86 + HE3 LYS 86 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 66 66 - 100 HE2 LYS 34 + HE2 LYS 34 OK 48 48 - 100 Peak 403 from aliabs.peaks (3.61, 3.61, 44.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA2 GLY 31 OK 100 100 - 100 Peak 404 from aliabs.peaks (4.47, 3.61, 44.43 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA2 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 407 from aliabs.peaks (3.61, 4.47, 44.43 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA3 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 408 from aliabs.peaks (4.47, 4.47, 44.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA3 GLY 31 OK 100 100 - 100 Peak 411 from aliabs.peaks (4.64, 4.64, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HA ASP 32 OK 100 100 - 100 Peak 412 from aliabs.peaks (2.69, 4.64, 52.22 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 413 from aliabs.peaks (2.89, 4.64, 52.22 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 415 from aliabs.peaks (4.64, 2.69, 42.22 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 416 from aliabs.peaks (2.69, 2.69, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB2 ASP 32 OK 100 100 - 100 Peak 417 from aliabs.peaks (2.89, 2.69, 42.22 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB2 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 419 from aliabs.peaks (4.64, 2.89, 42.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 420 from aliabs.peaks (2.69, 2.89, 42.22 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB3 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 421 from aliabs.peaks (2.89, 2.89, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB3 ASP 32 OK 100 100 - 100 Peak 422 from aliabs.peaks (4.64, 4.05, 51.07 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.2-2.5 423=100, 425/1.8=81...(13) Violated in 0 structures by 0.00 A. Peak 423 from aliabs.peaks (4.05, 4.64, 52.22 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + HA ASP 32 OK 100 100 100 100 2.2-2.5 422=100, 1.8/424=82...(13) HA LYS 34 - HA ASP 32 far 0 81 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 424 from aliabs.peaks (4.64, 4.09, 51.07 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 425=100, 423/1.8=76...(13) Violated in 0 structures by 0.00 A. Peak 425 from aliabs.peaks (4.09, 4.64, 52.22 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA ASP 32 OK 100 100 100 100 2.3-2.3 424=100, 1.8/422=83...(13) HA LYS 34 - HA ASP 32 far 0 83 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 426 from aliabs.peaks (4.41, 4.05, 51.07 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA ASP 30 - HD2 PRO 33 far 0 81 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 427 from aliabs.peaks (2.04, 4.05, 51.07 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 LYS 34 - HD2 PRO 33 far 0 99 0 - 5.7-5.8 HB2 GLU 37 - HD2 PRO 33 far 0 95 0 - 7.8-9.0 HB3 GLU 37 - HD2 PRO 33 far 0 92 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 428 from aliabs.peaks (2.43, 4.05, 51.07 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 429 from aliabs.peaks (2.10, 4.05, 51.07 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HA ARG 35 - HD2 PRO 33 far 0 60 0 - 7.0-7.9 HB3 LYS 36 - HD2 PRO 33 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 430 from aliabs.peaks (2.09, 4.05, 51.07 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HA ARG 35 - HD2 PRO 33 far 0 87 0 - 7.0-7.9 HB3 LYS 36 - HD2 PRO 33 far 0 95 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 431 from aliabs.peaks (4.05, 4.05, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 33 + HD2 PRO 33 OK 100 100 - 100 Peak 432 from aliabs.peaks (4.09, 4.05, 51.07 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD2 PRO 33 far 0 83 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 434 from aliabs.peaks (4.41, 4.09, 51.07 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASP 30 - HD3 PRO 33 far 0 81 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 435 from aliabs.peaks (2.04, 4.09, 51.07 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 34 - HD3 PRO 33 far 0 99 0 - 7.0-7.2 HB2 GLU 37 - HD3 PRO 33 far 0 95 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 436 from aliabs.peaks (2.43, 4.09, 51.07 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 437 from aliabs.peaks (2.10, 4.09, 51.07 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HA ARG 35 - HD3 PRO 33 far 0 60 0 - 8.0-8.7 HB3 LYS 36 - HD3 PRO 33 far 0 100 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 438 from aliabs.peaks (2.09, 4.09, 51.07 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HD3 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 8.0-8.7 HB3 LYS 36 - HD3 PRO 33 far 0 95 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 439 from aliabs.peaks (4.05, 4.09, 51.07 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD3 PRO 33 far 0 81 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 440 from aliabs.peaks (4.09, 4.09, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 33 + HD3 PRO 33 OK 100 100 - 100 Peak 442 from aliabs.peaks (4.41, 4.41, 64.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 33 + HA PRO 33 OK 100 100 - 100 Peak 443 from aliabs.peaks (2.04, 4.41, 64.61 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HA PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 37 - HA PRO 33 far 0 95 0 - 5.6-6.5 HB3 LYS 34 - HA PRO 33 far 0 99 0 - 6.1-6.3 HB3 GLU 37 - HA PRO 33 far 0 92 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 444 from aliabs.peaks (2.43, 4.41, 64.61 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HA PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 28 - HA PRO 33 far 0 81 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 445 from aliabs.peaks (2.10, 4.41, 64.61 ppm; 4.00 A increased from 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 33 + HA PRO 33 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 33 + HA PRO 33 OK 97 97 100 100 4.0-4.0 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 100 0 - 5.0-6.5 HA ARG 35 - HA PRO 33 far 0 60 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 446 from aliabs.peaks (2.09, 4.41, 64.61 ppm; 4.08 A increased from 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 33 + HA PRO 33 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 33 + HA PRO 33 OK 97 97 100 100 3.9-3.9 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 95 0 - 5.0-6.5 HA ARG 35 - HA PRO 33 far 0 87 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 447 from aliabs.peaks (4.05, 4.41, 64.61 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 33 + HA PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 77 81 100 95 4.5-4.6 3.0/6156=79, ~6158=40...(7) HA GLU 37 - HA PRO 33 far 0 65 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 448 from aliabs.peaks (4.09, 4.41, 64.61 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA LYS 34 + HA PRO 33 OK 78 83 100 95 4.5-4.6 3.0/6156=78, ~6158=40...(7) Violated in 0 structures by 0.00 A. Peak 450 from aliabs.peaks (4.41, 2.04, 31.77 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 33 - HB3 LYS 34 far 0 95 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 451 from aliabs.peaks (2.04, 2.04, 31.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 33 + HB2 PRO 33 OK 100 100 - 100 HB3 LYS 34 + HB3 LYS 34 OK 92 92 - 100 HB2 PRO 52 + HB2 PRO 52 OK 56 56 - 100 Peak 452 from aliabs.peaks (2.43, 2.04, 31.77 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 47 - HB2 PRO 52 far 6 63 10 - 3.1-4.6 HG3 GLN 47 - HB2 PRO 52 far 0 63 0 - 4.3-5.0 QE MET 46 - HB2 PRO 52 far 0 60 0 - 5.3-6.1 HB3 PRO 33 - HB3 LYS 34 far 0 95 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 453 from aliabs.peaks (2.10, 2.04, 31.77 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HG2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 PRO 33 - HB3 LYS 34 far 0 95 0 - 4.8-5.2 HA ARG 35 - HB3 LYS 34 far 0 53 0 - 5.1-5.5 HB VAL 53 - HB2 PRO 52 far 0 31 0 - 6.0-6.5 HG3 PRO 33 - HB3 LYS 34 far 0 89 0 - 6.5-6.9 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 6.9-8.6 HD2 ARG 49 - HB2 PRO 52 far 0 53 0 - 8.4-10.1 HA ARG 35 - HB2 PRO 33 far 0 60 0 - 8.6-8.8 HB3 LYS 36 - HB3 LYS 34 far 0 95 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 454 from aliabs.peaks (2.09, 2.04, 31.77 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HB2 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HG2 PRO 33 - HB3 LYS 34 far 0 89 0 - 4.8-5.2 HA ARG 35 - HB3 LYS 34 far 0 78 0 - 5.1-5.5 HG3 PRO 33 - HB3 LYS 34 far 0 95 0 - 6.5-6.9 HB3 LYS 36 - HB2 PRO 33 far 0 95 0 - 6.9-8.6 HD2 ARG 49 - HB2 PRO 52 far 0 65 0 - 8.4-10.1 HA ARG 35 - HB2 PRO 33 far 0 87 0 - 8.6-8.8 HB3 LYS 36 - HB3 LYS 34 far 0 87 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 455 from aliabs.peaks (4.05, 2.04, 31.77 ppm; 4.52 A): 2 out of 7 assignments used, quality = 1.00: * HD2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 LYS 34 OK 72 72 100 100 2.2-2.3 3.0=100 HD2 PRO 33 - HB3 LYS 34 far 0 95 0 - 5.7-5.8 HA LYS 34 - HB2 PRO 33 far 0 81 0 - 5.7-5.8 HA VAL 53 - HB2 PRO 52 far 0 36 0 - 5.8-6.1 HA GLU 37 - HB3 LYS 34 far 0 58 0 - 6.7-7.7 HA GLU 37 - HB2 PRO 33 far 0 65 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 456 from aliabs.peaks (4.09, 2.04, 31.77 ppm; 4.73 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 34 + HB3 LYS 34 OK 74 74 100 100 2.2-2.3 3.0=100 HA PRO 52 + HB2 PRO 52 OK 63 63 100 100 2.3-2.3 2.3=100 HA LYS 34 - HB2 PRO 33 far 0 83 0 - 5.7-5.8 HA VAL 53 - HB2 PRO 52 far 0 57 0 - 5.8-6.1 HD3 PRO 33 - HB3 LYS 34 far 0 95 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 458 from aliabs.peaks (4.41, 2.43, 31.77 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 30 - HG2 MET 68 far 0 79 0 - 4.5-5.9 Violated in 0 structures by 0.00 A. Peak 459 from aliabs.peaks (2.04, 2.43, 31.77 ppm; 2.78 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 34 - HB3 PRO 33 far 0 99 0 - 5.3-5.8 HB2 GLU 37 - HB3 PRO 33 far 0 95 0 - 5.6-6.4 HB3 GLN 62 - HG2 MET 11 far 0 73 0 - 6.0-14.6 HB3 GLU 37 - HB3 PRO 33 far 0 92 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 460 from aliabs.peaks (2.43, 2.43, 31.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HB3 PRO 33 OK 100 100 - 100 HG2 MET 68 + HG2 MET 68 OK 99 99 - 100 HG2 MET 11 + HG2 MET 11 OK 96 96 - 100 Peak 461 from aliabs.peaks (2.10, 2.43, 31.77 ppm; 3.49 A): 2 out of 10 assignments used, quality = 1.00: * HG2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 87 0 - 5.8-10.0 HB3 GLN 25 - HG2 MET 11 far 0 98 0 - 6.5-19.3 HA ARG 35 - HG2 MET 68 far 0 59 0 - 6.8-7.2 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 7.2-8.5 HA ARG 35 - HB3 PRO 33 far 0 60 0 - 8.0-8.3 HB2 LEU 26 - HG2 MET 68 far 0 86 0 - 9.3-9.8 HB3 GLN 25 - HG2 MET 68 far 0 100 0 - 9.7-10.8 HB VAL 73 - HG2 MET 68 far 0 79 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 462 from aliabs.peaks (2.09, 2.43, 31.77 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: * HG3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 97 0 - 5.8-10.0 HB3 GLN 62 - HG2 MET 11 far 0 61 0 - 6.0-14.6 HB3 GLN 25 - HG2 MET 11 far 0 91 0 - 6.5-19.3 HA ARG 35 - HG2 MET 68 far 0 86 0 - 6.8-7.2 HB3 LYS 36 - HB3 PRO 33 far 0 95 0 - 7.2-8.5 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 8.0-8.3 HB2 LEU 26 - HG2 MET 68 far 0 98 0 - 9.3-9.8 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 463 from aliabs.peaks (4.05, 2.43, 31.77 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 80 81 100 100 4.4-4.5 3.0/6158=67, ~6156=44...(19) HA LEU 26 - HG2 MET 68 far 0 97 0 - 6.5-7.1 HA GLU 37 - HB3 PRO 33 far 0 65 0 - 7.7-8.6 HA GLN 25 - HG2 MET 11 far 0 97 0 - 7.9-21.2 HA GLN 25 - HG2 MET 68 far 0 99 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 464 from aliabs.peaks (4.09, 2.43, 31.77 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 PRO 33 OK 83 83 100 100 4.4-4.5 3.0/6158=68, ~6156=45...(19) Violated in 0 structures by 0.00 A. Peak 466 from aliabs.peaks (4.41, 2.10, 27.24 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 33 + HG3 PRO 33 OK 90 90 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 467 from aliabs.peaks (2.04, 2.10, 27.24 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HB3 LYS 34 - HG2 PRO 33 far 0 99 0 - 4.8-5.2 HB3 LYS 34 - HG3 PRO 33 far 0 86 0 - 6.5-6.9 HB2 GLU 37 - HG2 PRO 33 far 0 95 0 - 6.6-7.9 HB2 GLU 37 - HG3 PRO 33 far 0 81 0 - 7.9-8.9 HB3 GLU 37 - HG2 PRO 33 far 0 92 0 - 8.1-8.9 HB3 GLU 37 - HG3 PRO 33 far 0 78 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 468 from aliabs.peaks (2.43, 2.10, 27.24 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 469 from aliabs.peaks (2.10, 2.10, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 33 + HG2 PRO 33 OK 100 100 - 100 HG3 PRO 33 + HG3 PRO 33 OK 83 83 - 100 Peak 470 from aliabs.peaks (2.09, 2.10, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 33 + HG2 PRO 33 OK 97 97 - 100 HG3 PRO 33 + HG3 PRO 33 OK 90 90 - 100 Reference assignment not found: HG3 PRO 33 - HG2 PRO 33 Peak 471 from aliabs.peaks (4.05, 2.10, 27.24 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 81 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 66 0 - 6.1-6.3 HA GLU 37 - HG2 PRO 33 far 0 65 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 472 from aliabs.peaks (4.09, 2.10, 27.24 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 83 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 68 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 474 from aliabs.peaks (4.41, 2.09, 27.24 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HG3 PRO 33 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 475 from aliabs.peaks (2.04, 2.09, 27.24 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HB3 LYS 34 - HG2 PRO 33 far 0 86 0 - 4.8-5.2 HB3 LYS 34 - HG3 PRO 33 far 0 99 0 - 6.5-6.9 HB2 GLU 37 - HG2 PRO 33 far 0 81 0 - 6.6-7.9 HB2 GLU 37 - HG3 PRO 33 far 0 95 0 - 7.9-8.9 HB3 GLU 37 - HG2 PRO 33 far 0 78 0 - 8.1-8.9 HB3 GLU 37 - HG3 PRO 33 far 0 92 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 476 from aliabs.peaks (2.43, 2.09, 27.24 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 477 from aliabs.peaks (2.10, 2.09, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 33 + HG3 PRO 33 OK 97 97 - 100 HG2 PRO 33 + HG2 PRO 33 OK 90 90 - 100 Reference assignment not found: HG2 PRO 33 - HG3 PRO 33 Peak 478 from aliabs.peaks (2.09, 2.09, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 33 + HG3 PRO 33 OK 100 100 - 100 HG2 PRO 33 + HG2 PRO 33 OK 83 83 - 100 Peak 479 from aliabs.peaks (4.05, 2.09, 27.24 ppm; 3.88 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 66 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 81 0 - 6.1-6.3 HA GLU 37 - HG2 PRO 33 far 0 53 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 480 from aliabs.peaks (4.09, 2.09, 27.24 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 68 0 - 4.6-4.8 HA LYS 34 - HG3 PRO 33 far 0 83 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 483 from aliabs.peaks (4.07, 4.07, 57.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HA LYS 34 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 78 78 - 100 HA LEU 132 + HA LEU 132 OK 70 70 - 100 Peak 484 from aliabs.peaks (1.96, 4.07, 57.19 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 LEU 132 + HA LEU 132 OK 42 42 100 100 3.0-3.0 2.9=100 HB ILE 136 - HA LEU 132 far 0 37 0 - 6.2-6.5 HB ILE 56 - HA LEU 26 far 0 54 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 485 from aliabs.peaks (2.03, 4.07, 57.19 ppm; 3.07 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 GLU 37 + HA LYS 34 OK 60 100 80 75 2.4-4.3 10515=39, 3.0/10582=32...(7) HB3 GLU 37 - HA LYS 34 far 0 99 0 - 4.0-4.8 QE MET 113 - HA LEU 132 far 0 39 0 - 5.2-6.5 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.7-5.8 HB VAL 63 - HA LEU 26 far 0 50 0 - 6.6-7.2 HB3 GLN 62 - HA LEU 26 far 0 43 0 - 8.8-9.5 QE MET 59 - HA LEU 26 far 0 59 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 486 from aliabs.peaks (1.51, 4.07, 57.19 ppm; 3.30 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 100 100 100 100 3.0-3.2 4.0=57, 6166/3.0=54...(31) HB3 LEU 29 - HA LEU 26 far 0 56 0 - 4.2-4.7 HB2 LEU 29 - HA LEU 26 far 0 50 0 - 4.2-4.7 QB ALA 134 - HA LEU 132 far 0 44 0 - 4.6-4.8 HB3 LEU 29 - HA LYS 34 far 0 73 0 - 8.9-11.4 HG3 PRO 57 - HA LEU 26 far 0 78 0 - 9.0-10.0 HB2 LEU 29 - HA LYS 34 far 0 65 0 - 9.3-11.6 HG3 LYS 85 - HA LEU 132 far 0 48 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 487 from aliabs.peaks (1.63, 4.07, 57.19 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.9-4.0 4.0=97, 1.8/486=89...(28) HB3 LEU 26 + HA LEU 26 OK 69 69 100 100 2.6-2.7 3.0=100 HD2 LYS 24 - HA LEU 26 far 0 86 0 - 7.1-9.6 HB3 LEU 64 - HA LEU 26 far 0 86 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 488 from aliabs.peaks (1.79, 4.07, 57.19 ppm; 4.38 A increased from 3.69 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 34 + HA LYS 34 OK 100 100 100 100 3.3-4.5 2.9/486=82, 4.7=79...(35) HD3 LYS 34 + HA LYS 34 OK 99 99 100 100 3.7-4.9 2.9/486=82, 4.7=79...(32) HD3 LYS 36 + HA LYS 34 OK 46 63 100 73 3.2-4.7 10800/10582=26...(8) HB ILE 83 - HA LEU 132 poor 14 46 30 - 4.8-5.2 HB3 ARG 35 - HA LEU 26 far 3 52 5 - 4.8-8.3 HG LEU 39 - HA LEU 26 far 0 63 0 - 5.4-6.0 HB3 ARG 35 - HA LYS 34 far 0 68 0 - 5.6-6.5 HG LEU 39 - HA LYS 34 far 0 81 0 - 7.2-7.8 HB3 MET 68 - HA LEU 26 far 0 45 0 - 7.2-7.5 HB2 LYS 24 - HA LEU 26 far 0 61 0 - 8.0-8.6 HD3 LYS 36 - HA LEU 26 far 0 47 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 489 from aliabs.peaks (1.80, 4.07, 57.19 ppm; 4.15 A increased from 3.69 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 34 + HA LYS 34 OK 99 99 100 100 3.3-4.5 2.9/486=77, 4.7=67...(35) * HD3 LYS 34 + HA LYS 34 OK 85 100 85 100 3.7-4.9 2.9/486=77, 549=70...(31) HD3 LYS 36 + HA LYS 34 OK 61 81 100 76 3.2-4.7 10800/10582=34...(8) HB VAL 80 + HA LEU 132 OK 37 37 100 100 3.8-4.0 2.1/8748=91, ~9548=43...(20) HG LEU 39 - HA LEU 26 far 0 47 0 - 5.4-6.0 HG LEU 39 - HA LYS 34 far 0 63 0 - 7.2-7.8 HB3 MET 68 - HA LEU 26 far 0 61 0 - 7.2-7.5 HB2 LYS 24 - HA LEU 26 far 0 74 0 - 8.0-8.6 HD3 LYS 36 - HA LEU 26 far 0 63 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 490 from aliabs.peaks (3.05, 4.07, 57.19 ppm; 5.75 A): 5 out of 10 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.3-6.1 3.7/486=95, 6.2=80...(25) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 4.2-6.0 3.7/486=95, 6.2=80...(25) HB2 TYR 27 + HA LEU 26 OK 83 85 100 98 5.5-6.1 6096/3.6=90, 290/2.9=39...(10) HB3 ASP 65 + HA LEU 26 OK 68 75 95 95 4.3-6.6 10565/3.8=75...(9) HB2 PHE 67 + HA LEU 26 OK 28 45 100 61 5.3-6.2 10564/4.0=22...(8) HB3 ASP 30 - HA LEU 26 far 0 70 0 - 7.8-8.6 HA2 GLY 78 - HA LEU 132 far 0 42 0 - 7.8-8.3 HB2 PHE 67 - HA LYS 34 far 0 60 0 - 7.8-8.2 HB3 ASP 30 - HA LYS 34 far 0 89 0 - 8.8-10.4 HE2 LYS 86 - HA LEU 132 far 0 65 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 491 from aliabs.peaks (3.06, 4.07, 57.19 ppm; 5.76 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 4.2-6.0 3.7/486=95, 6.2=81...(25) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.3-6.1 3.7/486=95, 6.2=81...(25) HB2 TYR 27 + HA LEU 26 OK 84 86 100 98 5.5-6.1 6096/3.6=91, 290/2.9=39...(10) HB3 ASP 65 + HA LEU 26 OK 61 69 95 94 4.3-6.6 10565/3.8=75...(9) HB3 ASP 30 - HA LEU 26 far 0 77 0 - 7.8-8.6 HA2 GLY 78 - HA LEU 132 far 0 50 0 - 7.8-8.3 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 8.8-10.4 HE2 LYS 86 - HA LEU 132 far 0 68 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 494 from aliabs.peaks (4.07, 1.96, 31.69 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 HD2 PRO 33 - HB2 LYS 34 far 0 81 0 - 5.3-5.6 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 495 from aliabs.peaks (1.96, 1.96, 31.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HB2 LYS 34 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 79 79 - 100 HB3 PRO 98 + HB3 PRO 98 OK 66 66 - 100 Peak 496 from aliabs.peaks (2.03, 1.96, 31.69 ppm; 2.85 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 + HB3 PRO 98 OK 64 64 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 43 43 100 100 2.3-2.3 2.3=100 HB2 GLU 37 - HB2 LYS 34 far 0 100 0 - 4.7-7.1 HB3 GLU 37 - HB2 LYS 34 far 0 99 0 - 5.9-7.4 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 7.2-7.4 QE MET 59 - HB3 PRO 98 far 0 49 0 - 7.7-8.8 HB3 GLN 62 - HB3 MET 11 far 0 38 0 - 7.7-15.2 HB3 GLN 62 - HB3 PRO 98 far 0 35 0 - 8.9-10.1 HG3 PRO 98 - HB3 MET 11 far 0 46 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 497 from aliabs.peaks (1.51, 1.96, 31.69 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG13 ILE 101 - HB3 PRO 98 far 0 62 0 - 4.3-5.0 HB3 LEU 29 - HB2 LYS 34 far 0 73 0 - 7.7-10.4 HB2 LEU 29 - HB2 LYS 34 far 0 65 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 498 from aliabs.peaks (1.63, 1.96, 31.69 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.2 2.9=100 HB2 LEU 97 - HB3 PRO 98 far 0 49 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 499 from aliabs.peaks (1.79, 1.96, 31.69 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.5-4.0 3.4=100 HD3 LYS 34 + HB2 LYS 34 OK 99 99 100 100 3.0-4.1 3.4=100 HB2 MET 11 + HB3 MET 11 OK 52 52 100 100 1.8-1.8 1.8=100 HB3 ARG 35 - HB2 LYS 34 far 0 68 0 - 5.0-6.3 HD3 LYS 36 - HB2 LYS 34 far 0 63 0 - 5.6-6.9 HG LEU 39 - HB2 LYS 34 far 0 81 0 - 6.8-7.6 HB3 MET 59 - HB3 PRO 98 far 0 61 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 500 from aliabs.peaks (1.80, 1.96, 31.69 ppm; 3.91 A): 3 out of 6 assignments used, quality = 1.00: * HD3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.0-4.1 3.4=100 HD2 LYS 34 + HB2 LYS 34 OK 99 99 100 100 3.5-4.0 3.4=100 HB2 MET 11 + HB3 MET 11 OK 65 65 100 100 1.8-1.8 1.8=100 HD3 LYS 36 - HB2 LYS 34 far 0 81 0 - 5.6-6.9 HG LEU 39 - HB2 LYS 34 far 0 63 0 - 6.8-7.6 HB3 MET 59 - HB3 PRO 98 far 0 49 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 501 from aliabs.peaks (3.05, 1.96, 31.69 ppm; 6.58 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-4.7 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.7-4.7 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 43 60 85 84 6.8-7.3 4.4/10805=79...(3) HB2 HIS 10 + HB3 MET 11 OK 30 71 100 42 3.3-6.3 4.0/8098=41 HB3 ASP 30 - HB2 LYS 34 far 13 89 15 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 502 from aliabs.peaks (3.06, 1.96, 31.69 ppm; 6.58 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.7-4.7 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-4.7 4.6=100 HB2 HIS 10 + HB3 MET 11 OK 27 65 100 42 3.3-6.3 4.0/8098=41 HB3 HIS 10 - HB3 MET 11 poor 19 46 100 42 3.6-6.5 4.0/8098=41 HB3 ASP 30 - HB2 LYS 34 far 14 95 15 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 505 from aliabs.peaks (4.07, 2.03, 31.69 ppm; 4.27 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HD3 PRO 33 + HB2 PRO 33 OK 74 74 100 100 3.0-3.0 3.0=100 HD2 PRO 33 + HB2 PRO 33 OK 72 72 100 100 3.9-3.9 3.0=100 HD2 PRO 33 - HB3 LYS 34 far 0 81 0 - 5.7-5.8 HA LYS 34 - HB2 PRO 33 far 0 95 0 - 5.7-5.8 HD3 PRO 33 - HB3 LYS 34 far 0 83 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 506 from aliabs.peaks (1.96, 2.03, 31.69 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 34 - HB2 PRO 33 far 0 95 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 507 from aliabs.peaks (2.03, 2.03, 31.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 34 + HB3 LYS 34 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 92 92 - 100 Peak 508 from aliabs.peaks (1.51, 2.03, 31.69 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HG2 LYS 34 - HB2 PRO 33 far 5 95 5 - 4.6-5.0 HB3 LEU 29 - HB3 LYS 34 far 0 73 0 - 9.3-12.0 HB2 LEU 29 - HB3 LYS 34 far 0 65 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 509 from aliabs.peaks (1.63, 2.03, 31.69 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG3 LYS 34 - HB2 PRO 33 far 0 95 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 510 from aliabs.peaks (1.79, 2.03, 31.69 ppm; 4.42 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.3-3.3 3.4=100 HD3 LYS 34 + HB3 LYS 34 OK 99 99 100 100 1.9-3.5 3.4=100 HD3 LYS 36 - HB2 PRO 33 poor 11 55 20 - 3.6-6.2 HD3 LYS 36 - HB3 LYS 34 far 0 63 0 - 5.4-6.8 HD2 LYS 34 - HB2 PRO 33 far 0 95 0 - 5.6-6.1 HD3 LYS 34 - HB2 PRO 33 far 0 93 0 - 6.1-7.4 HB3 ARG 35 - HB3 LYS 34 far 0 68 0 - 6.4-7.5 HB3 ARG 35 - HB2 PRO 33 far 0 60 0 - 7.3-9.1 HG LEU 39 - HB3 LYS 34 far 0 81 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 511 from aliabs.peaks (1.80, 2.03, 31.69 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.9-3.5 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 99 99 100 100 2.3-3.3 3.4=100 HD3 LYS 36 - HB2 PRO 33 poor 14 72 20 - 3.6-6.2 HD3 LYS 36 - HB3 LYS 34 far 0 81 0 - 5.4-6.8 HD2 LYS 34 - HB2 PRO 33 far 0 93 0 - 5.6-6.1 HD3 LYS 34 - HB2 PRO 33 far 0 95 0 - 6.1-7.4 HG LEU 39 - HB3 LYS 34 far 0 63 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 512 from aliabs.peaks (3.05, 2.03, 31.69 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 47 95 50 100 6.7-8.4 ~10523=85, ~10807=64...(15) HE3 LYS 34 - HB2 PRO 33 far 0 94 0 - 7.8-8.4 HB2 PHE 67 - HB3 LYS 34 far 0 60 0 - 8.0-8.7 HB3 ASP 30 - HB3 LYS 34 far 0 89 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 513 from aliabs.peaks (3.06, 2.03, 31.69 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 47 94 50 100 6.7-8.4 ~10523=85, ~10807=64...(15) HE3 LYS 34 - HB2 PRO 33 far 0 95 0 - 7.8-8.4 HB3 ASP 30 - HB3 LYS 34 far 0 95 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 516 from aliabs.peaks (4.07, 1.51, 25.32 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.0-3.2 486=100, 3.0/6166=55...(31) HD2 PRO 33 + HG2 LYS 34 OK 77 81 100 95 2.9-3.2 ~10968=28, 433/6166=27...(17) HD3 PRO 33 - HG2 LYS 34 far 0 83 0 - 4.3-4.5 Violated in 0 structures by 0.00 A. Peak 517 from aliabs.peaks (1.96, 1.51, 25.32 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 518 from aliabs.peaks (2.03, 1.51, 25.32 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HB2 PRO 33 - HG2 LYS 34 far 0 99 0 - 4.6-5.0 HB2 GLU 37 - HG2 LYS 34 far 0 100 0 - 5.4-7.1 HB3 GLU 37 - HG2 LYS 34 far 0 99 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 519 from aliabs.peaks (1.51, 1.51, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 34 + HG2 LYS 34 OK 100 100 - 100 Peak 520 from aliabs.peaks (1.63, 1.51, 25.32 ppm; 2.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 521 from aliabs.peaks (1.79, 1.51, 25.32 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-2.5 2.9=100 HD3 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.4-2.9 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 63 0 - 5.6-6.6 HB3 ARG 35 - HG2 LYS 34 far 0 68 0 - 5.7-7.2 HG LEU 39 - HG2 LYS 34 far 0 81 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 522 from aliabs.peaks (1.80, 1.51, 25.32 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 HD2 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.2-2.5 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 81 0 - 5.6-6.6 HG LEU 39 - HG2 LYS 34 far 0 63 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 523 from aliabs.peaks (3.05, 1.51, 25.32 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-3.8 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.3-4.2 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 89 0 - 7.9-9.6 HB2 PHE 67 - HG2 LYS 34 far 0 60 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 524 from aliabs.peaks (3.06, 1.51, 25.32 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.3-4.2 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-3.8 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 95 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 527 from aliabs.peaks (4.07, 1.63, 25.32 ppm; 3.93 A increased from 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 3.9-4.0 4.0=97, 486/1.8=90...(28) HD2 PRO 33 + HG3 LYS 34 OK 80 81 100 99 3.5-4.0 2.3/10968=58...(18) HD3 PRO 33 - HG3 LYS 34 far 0 83 0 - 5.2-5.6 HA PRO 52 - HG3 LYS 48 far 0 41 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 528 from aliabs.peaks (1.96, 1.63, 25.32 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-2.2 2.9=100 HG2 PRO 52 - HG3 LYS 48 far 0 50 0 - 8.0-11.6 HB3 PRO 52 - HG3 LYS 48 far 0 48 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 529 from aliabs.peaks (2.03, 1.63, 25.32 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 PRO 33 - HG3 LYS 34 far 0 99 0 - 6.1-6.7 HB2 GLU 37 - HG3 LYS 34 far 0 100 0 - 6.2-8.3 HB2 PRO 52 - HG3 LYS 48 far 0 54 0 - 7.1-9.1 HB3 GLU 37 - HG3 LYS 34 far 0 99 0 - 7.6-8.9 HG3 GLU 122 - HG3 LYS 48 far 0 64 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 530 from aliabs.peaks (1.51, 1.63, 25.32 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HG3 LYS 34 far 0 73 0 - 8.6-10.8 HB2 LEU 29 - HG3 LYS 34 far 0 65 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 531 from aliabs.peaks (1.63, 1.63, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HG3 LYS 34 OK 100 100 - 100 HG3 LYS 48 + HG3 LYS 48 OK 70 70 - 100 Peak 532 from aliabs.peaks (1.79, 1.63, 25.32 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-3.0 2.9=100 HD3 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.4-2.9 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 0 68 0 - 5.4-7.2 HD3 LYS 36 - HG3 LYS 34 far 0 63 0 - 6.7-7.9 HG LEU 39 - HG3 LYS 34 far 0 81 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 533 from aliabs.peaks (1.80, 1.63, 25.32 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 HD2 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.8-3.0 2.9=100 HD3 LYS 36 - HG3 LYS 34 far 0 81 0 - 6.7-7.9 HG LEU 39 - HG3 LYS 34 far 0 63 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 534 from aliabs.peaks (3.05, 1.63, 25.32 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.0-3.2 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-3.7 3.7=100 HD3 ARG 49 - HG3 LYS 48 far 0 52 0 - 5.2-7.7 HB3 ASP 30 - HG3 LYS 34 far 0 89 0 - 7.1-8.7 HB2 PHE 67 - HG3 LYS 34 far 0 60 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 535 from aliabs.peaks (3.06, 1.63, 25.32 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-3.7 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.0-3.2 3.7=100 HD3 ARG 49 - HG3 LYS 48 far 0 60 0 - 5.2-7.7 HB3 ASP 30 - HG3 LYS 34 far 0 95 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 538 from aliabs.peaks (4.07, 1.79, 28.26 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.89: HA LYS 34 + HD3 LYS 34 OK 77 97 80 100 3.7-4.9 486/2.9=59, 3.0/550=46...(31) * HA LYS 34 + HD2 LYS 34 OK 50 100 50 100 3.3-4.5 486/2.9=59, 4.7=41...(35) HD2 PRO 33 - HD2 LYS 34 poor 19 81 25 97 3.9-5.1 3.0/10523=35, 516/2.9=25...(30) HD2 PRO 33 - HD3 LYS 34 far 7 75 10 - 4.0-5.7 HD3 PRO 33 - HD2 LYS 34 far 0 83 0 - 5.4-6.4 HD3 PRO 33 - HD3 LYS 34 far 0 77 0 - 5.6-7.2 Violated in 16 structures by 0.08 A. Peak 539 from aliabs.peaks (1.96, 1.79, 28.26 ppm; 3.35 A): 2 out of 2 assignments used, quality = 0.87: HB2 LYS 34 + HD3 LYS 34 OK 78 97 80 100 3.0-4.1 3.4=96, 3.0/538=34...(40) * HB2 LYS 34 + HD2 LYS 34 OK 40 100 40 100 3.5-4.0 3.4=96, 2.9/542=30...(40) Violated in 2 structures by 0.00 A. Peak 540 from aliabs.peaks (2.03, 1.79, 28.26 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.3 3.4=100 HB3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 1.9-3.5 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 100 0 - 5.3-7.8 HB2 GLU 37 - HD3 LYS 34 far 0 96 0 - 5.4-8.2 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 5.6-6.1 HB2 PRO 33 - HD3 LYS 34 far 0 94 0 - 6.1-7.4 HB3 GLU 37 - HD3 LYS 34 far 0 95 0 - 6.3-8.8 HB3 GLU 37 - HD2 LYS 34 far 0 99 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 541 from aliabs.peaks (1.51, 1.79, 28.26 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-2.5 2.9=100 HG2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.4-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 542 from aliabs.peaks (1.63, 1.79, 28.26 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.8-3.0 2.9=100 HG3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.4-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 543 from aliabs.peaks (1.79, 1.79, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 HD3 LYS 34 + HD3 LYS 34 OK 95 95 - 100 Peak 544 from aliabs.peaks (1.80, 1.79, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 34 + HD2 LYS 34 OK 99 99 - 100 HD3 LYS 34 + HD3 LYS 34 OK 97 97 - 100 Reference assignment not found: HD3 LYS 34 - HD2 LYS 34 Peak 545 from aliabs.peaks (3.05, 1.79, 28.26 ppm; 3.29 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 83 0 - 9.5-11.3 HB2 PHE 67 - HD3 LYS 34 far 0 55 0 - 9.8-11.1 HB3 ASP 30 - HD2 LYS 34 far 0 89 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 546 from aliabs.peaks (3.06, 1.79, 28.26 ppm; 3.29 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 89 0 - 9.5-11.3 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 549 from aliabs.peaks (4.07, 1.80, 28.26 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.90: * HA LYS 34 + HD3 LYS 34 OK 80 100 80 100 3.7-4.9 486/2.9=59, 3.0/550=48...(31) HA LYS 34 + HD2 LYS 34 OK 48 97 50 100 3.3-4.5 486/2.9=59, 4.7=41...(35) HD2 PRO 33 - HD2 LYS 34 poor 19 75 25 - 3.9-5.1 HD2 PRO 33 - HD3 LYS 34 far 8 81 10 - 4.0-5.7 HD3 PRO 33 - HD2 LYS 34 far 0 77 0 - 5.4-6.4 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 5.6-7.2 Violated in 16 structures by 0.08 A. Peak 550 from aliabs.peaks (1.96, 1.80, 28.26 ppm; 3.35 A): 2 out of 2 assignments used, quality = 0.88: * HB2 LYS 34 + HD3 LYS 34 OK 80 100 80 100 3.0-4.1 3.4=96, 3.0/538=35...(40) HB2 LYS 34 + HD2 LYS 34 OK 39 97 40 100 3.5-4.0 3.4=96, 2.9/542=29...(40) Violated in 2 structures by 0.00 A. Peak 551 from aliabs.peaks (2.03, 1.80, 28.26 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.3-3.3 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 96 0 - 5.3-7.8 HB2 GLU 37 - HD3 LYS 34 far 0 100 0 - 5.4-8.2 HB2 PRO 33 - HD2 LYS 34 far 0 94 0 - 5.6-6.1 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 6.1-7.4 HB3 GLU 37 - HD3 LYS 34 far 0 99 0 - 6.3-8.8 HB3 GLU 37 - HD2 LYS 34 far 0 95 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 552 from aliabs.peaks (1.51, 1.80, 28.26 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 HG2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from aliabs.peaks (1.63, 1.80, 28.26 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-2.9 2.9=100 HG3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 554 from aliabs.peaks (1.79, 1.80, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 99 99 - 100 HD2 LYS 34 + HD2 LYS 34 OK 97 97 - 100 Reference assignment not found: HD2 LYS 34 - HD3 LYS 34 Peak 555 from aliabs.peaks (1.80, 1.80, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 95 95 - 100 Peak 556 from aliabs.peaks (3.05, 1.80, 28.26 ppm; 3.29 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 96 96 100 100 2.4-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 89 0 - 9.5-11.3 HB2 PHE 67 - HD3 LYS 34 far 0 60 0 - 9.8-11.1 HB3 ASP 30 - HD2 LYS 34 far 0 83 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 557 from aliabs.peaks (3.06, 1.80, 28.26 ppm; 3.29 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 96 96 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 0 95 0 - 9.5-11.3 HB3 ASP 30 - HD2 LYS 34 far 0 89 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 560 from aliabs.peaks (4.07, 3.05, 41.80 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 4.3-6.1 6.2=100 HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 4.2-6.0 6.2=100 HD2 PRO 33 + HE2 LYS 34 OK 80 81 100 99 3.8-6.5 ~10523=72, ~10807=55...(10) HD2 PRO 33 + HE3 LYS 34 OK 78 79 100 99 4.8-6.6 ~10523=72, ~10807=55...(15) HD3 PRO 33 + HE2 LYS 34 OK 64 83 80 96 5.5-8.1 ~10523=72, ~10807=55...(8) HD3 PRO 33 + HE3 LYS 34 OK 59 81 75 98 6.5-8.2 ~10523=72, ~10807=55...(13) HD2 PRO 33 - HB3 ASP 30 far 0 43 0 - 7.8-8.6 HA LEU 26 - HB3 ASP 30 far 0 55 0 - 7.8-8.6 HD3 PRO 33 - HB3 ASP 30 far 0 44 0 - 8.6-9.1 HA LYS 34 - HB3 ASP 30 far 0 61 0 - 8.8-10.4 HA GLN 25 - HB3 ASP 30 far 0 48 0 - 9.4-10.3 HA LEU 132 - HE2 LYS 86 far 0 84 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 561 from aliabs.peaks (1.96, 3.05, 41.80 ppm; 5.71 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.8-4.7 4.6=100 HB2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.7-4.7 4.6=100 HB2 GLU 142 - HE3 LYS 86 lone 0 63 35 1 5.2-7.7 HB2 GLU 142 - HE2 LYS 86 far 0 61 0 - 6.4-8.5 HB2 LYS 34 - HB3 ASP 30 far 0 61 0 - 6.8-8.9 HB ILE 136 - HE3 LYS 86 far 0 48 0 - 9.0-11.1 HB ILE 136 - HE2 LYS 86 far 0 46 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 562 from aliabs.peaks (2.03, 3.05, 41.80 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.0-4.2 4.6=100 HB2 PRO 33 + HE2 LYS 34 OK 49 99 50 100 6.7-8.4 ~10523=85, ~10807=64...(15) HB2 GLU 37 - HE3 LYS 34 poor 20 99 20 - 5.8-9.9 HB2 GLU 37 - HE2 LYS 34 far 10 100 10 - 7.2-9.8 HB3 GLU 37 - HE3 LYS 34 far 10 98 10 - 7.1-10.2 HB3 GLU 37 - HE2 LYS 34 far 5 99 5 - 6.9-10.3 HB2 PRO 33 - HE3 LYS 34 far 0 97 0 - 7.8-8.4 HB3 LYS 34 - HB3 ASP 30 far 0 61 0 - 8.5-10.5 QE MET 113 - HE2 LYS 86 far 0 48 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 563 from aliabs.peaks (1.51, 3.05, 41.80 ppm; 4.17 A): 3 out of 9 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.9-3.8 3.7=100 HG2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.3-4.2 3.7=100 HB3 LEU 29 + HB3 ASP 30 OK 22 38 100 58 3.6-4.1 6132/3.8=41, ~10848=10...(5) HB2 LEU 29 - HB3 ASP 30 poor 18 33 100 54 3.6-4.4 6131/3.8=37, ~10848=10...(5) HG3 LYS 85 - HE2 LYS 86 far 0 59 0 - 6.8-7.4 HG3 LYS 85 - HE3 LYS 86 far 0 61 0 - 7.0-8.7 HG2 LYS 34 - HB3 ASP 30 far 0 61 0 - 7.9-9.6 QB ALA 134 - HE2 LYS 86 far 0 55 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 57 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 564 from aliabs.peaks (1.63, 3.05, 41.80 ppm; 4.35 A): 2 out of 13 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.0-3.2 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-3.7 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 61 0 - 7.1-8.7 HG3 ARG 144 - HE3 LYS 86 far 0 79 0 - 7.6-16.7 HB2 LEU 87 - HE3 LYS 86 far 0 83 0 - 7.8-9.4 HG2 ARG 140 - HE3 LYS 86 far 0 53 0 - 8.2-10.7 HB2 LEU 87 - HE2 LYS 86 far 0 81 0 - 8.3-9.0 HG3 ARG 144 - HE2 LYS 86 far 0 77 0 - 8.3-16.2 HG2 ARG 144 - HE3 LYS 86 far 0 53 0 - 8.7-16.8 HG2 ARG 140 - HE2 LYS 86 far 0 51 0 - 8.8-9.7 HG2 ARG 141 - HE3 LYS 86 far 0 61 0 - 8.9-12.3 HB3 LEU 26 - HB3 ASP 30 far 0 47 0 - 9.3-10.2 HG2 ARG 144 - HE2 LYS 86 far 0 51 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 565 from aliabs.peaks (1.79, 3.05, 41.80 ppm; 3.67 A): 6 out of 22 assignments used, quality = 1.00: * HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 98 98 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 84 84 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 82 82 100 100 2.2-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 poor 7 35 20 - 3.9-6.3 HB ILE 83 - HE2 LYS 86 far 0 57 0 - 5.4-6.2 HB3 MET 68 - HB3 ASP 30 far 0 30 0 - 5.7-6.6 HB ILE 83 - HE3 LYS 86 far 0 59 0 - 6.3-7.9 HB3 ARG 35 - HE3 LYS 34 far 0 66 0 - 7.1-10.5 HG LEU 39 - HB3 ASP 30 far 0 43 0 - 7.4-8.6 HB3 ARG 35 - HE2 LYS 34 far 0 68 0 - 7.5-9.8 HD3 LYS 36 - HE2 LYS 34 far 0 63 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 61 0 - 7.7-9.7 HB3 LEU 72 - HB3 ASP 30 far 0 51 0 - 9.3-10.2 HD3 LYS 36 - HB3 ASP 30 far 0 31 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 79 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 59 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 57 0 - 9.5-10.3 HD2 LYS 34 - HB3 ASP 30 far 0 61 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 566 from aliabs.peaks (1.80, 3.05, 41.80 ppm; 3.68 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 98 98 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 87 87 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 84 84 100 100 2.2-3.0 3.0=100 HB3 MET 68 - HB3 ASP 30 far 0 41 0 - 5.7-6.6 HG LEU 39 - HB3 ASP 30 far 0 31 0 - 7.4-8.6 HD3 LYS 36 - HE2 LYS 34 far 0 81 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 79 0 - 7.7-9.7 HB2 ARG 141 - HE3 LYS 86 far 0 59 0 - 8.5-10.9 HB3 LEU 72 - HB3 ASP 30 far 0 58 0 - 9.3-10.2 HB2 ARG 141 - HE2 LYS 86 far 0 57 0 - 9.3-10.5 HD3 LYS 36 - HB3 ASP 30 far 0 43 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 61 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 63 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 61 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 48 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 46 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 59 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 567 from aliabs.peaks (3.05, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 82 82 - 100 HE2 LYS 86 + HE2 LYS 86 OK 79 79 - 100 HB3 ASP 30 + HB3 ASP 30 OK 48 48 - 100 Peak 568 from aliabs.peaks (3.06, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 85 85 - 100 HE2 LYS 86 + HE2 LYS 86 OK 82 82 - 100 HB3 ASP 30 + HB3 ASP 30 OK 53 53 - 100 Reference assignment not found: HE3 LYS 34 - HE2 LYS 34 Peak 571 from aliabs.peaks (4.07, 3.06, 41.80 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: * HA LYS 34 + HE3 LYS 34 OK 100 100 100 100 4.2-6.0 6.2=100 HA LYS 34 + HE2 LYS 34 OK 99 99 100 100 4.3-6.1 6.2=100 HD2 PRO 33 + HE3 LYS 34 OK 80 81 100 99 4.8-6.6 ~10523=72, ~10807=55...(15) HD2 PRO 33 + HE2 LYS 34 OK 78 79 100 99 3.8-6.5 ~10523=72, ~10807=55...(10) HD3 PRO 33 + HE2 LYS 34 OK 62 81 80 96 5.5-8.1 ~10523=72, ~10807=55...(8) HD3 PRO 33 + HE3 LYS 34 OK 61 83 75 98 6.5-8.2 ~10523=72, ~10807=55...(13) HD2 PRO 33 - HB3 ASP 30 far 0 53 0 - 7.8-8.6 HA LEU 26 - HB3 ASP 30 far 0 68 0 - 7.8-8.6 HD3 PRO 33 - HB3 ASP 30 far 0 55 0 - 8.6-9.1 HA LYS 34 - HB3 ASP 30 far 0 75 0 - 8.8-10.4 HA GLN 25 - HB3 ASP 30 far 0 60 0 - 9.4-10.3 HA LEU 132 - HE2 LYS 86 far 0 91 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 572 from aliabs.peaks (1.96, 3.06, 41.80 ppm; 4.47 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.7-4.7 4.6=91, 539/2.9=69...(24) HB2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.8-4.7 4.6=91, 539/2.9=69...(24) HB2 GLU 142 - HE3 LYS 86 far 0 70 0 - 5.2-7.7 HB2 GLU 142 - HE2 LYS 86 far 0 69 0 - 6.4-8.5 HB2 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.8-8.9 HB ILE 136 - HE3 LYS 86 far 0 53 0 - 9.0-11.1 HB ILE 136 - HE2 LYS 86 far 0 52 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 573 from aliabs.peaks (2.03, 3.06, 41.80 ppm; 5.47 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.0-4.2 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.1-4.5 4.6=100 HB2 GLU 37 - HE3 LYS 34 far 5 100 5 - 5.8-9.9 HB2 PRO 33 - HE2 LYS 34 far 0 97 0 - 6.7-8.4 HB3 GLU 37 - HE2 LYS 34 far 0 98 0 - 6.9-10.3 HB3 GLU 37 - HE3 LYS 34 far 0 99 0 - 7.1-10.2 HB2 GLU 37 - HE2 LYS 34 far 0 99 0 - 7.2-9.8 HB2 PRO 33 - HE3 LYS 34 far 0 99 0 - 7.8-8.4 HB3 LYS 34 - HB3 ASP 30 far 0 75 0 - 8.5-10.5 QE MET 113 - HE2 LYS 86 far 0 55 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 574 from aliabs.peaks (1.51, 3.06, 41.80 ppm; 3.59 A): 3 out of 9 assignments used, quality = 1.00: HG2 LYS 34 + HE2 LYS 34 OK 99 99 100 99 2.9-3.8 3.7=91, 2.9/572=21...(19) * HG2 LYS 34 + HE3 LYS 34 OK 94 100 95 99 3.3-4.2 3.7=91, 2.9/572=28...(18) HB3 LEU 29 + HB3 ASP 30 OK 22 48 100 45 3.6-4.1 6132/3.8=31, ~10848=7...(5) HB2 LEU 29 - HB3 ASP 30 poor 17 42 95 42 3.6-4.4 6131/3.8=27, ~10848=7...(5) HG3 LYS 85 - HE2 LYS 86 far 0 66 0 - 6.8-7.4 HG3 LYS 85 - HE3 LYS 86 far 0 68 0 - 7.0-8.7 HG2 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.9-9.6 QB ALA 134 - HE2 LYS 86 far 0 62 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 63 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 575 from aliabs.peaks (1.63, 3.06, 41.80 ppm; 4.58 A): 2 out of 13 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-3.7 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.0-3.2 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.1-8.7 HG3 ARG 144 - HE3 LYS 86 far 0 86 0 - 7.6-16.7 HB2 LEU 87 - HE3 LYS 86 far 0 90 0 - 7.8-9.4 HG2 ARG 140 - HE3 LYS 86 far 0 58 0 - 8.2-10.7 HB2 LEU 87 - HE2 LYS 86 far 0 88 0 - 8.3-9.0 HG3 ARG 144 - HE2 LYS 86 far 0 84 0 - 8.3-16.2 HG2 ARG 144 - HE3 LYS 86 far 0 58 0 - 8.7-16.8 HG2 ARG 140 - HE2 LYS 86 far 0 57 0 - 8.8-9.7 HG2 ARG 141 - HE3 LYS 86 far 0 68 0 - 8.9-12.3 HB3 LEU 26 - HB3 ASP 30 far 0 59 0 - 9.3-10.2 HG2 ARG 144 - HE2 LYS 86 far 0 57 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 576 from aliabs.peaks (1.79, 3.06, 41.80 ppm; 3.18 A): 6 out of 22 assignments used, quality = 1.00: * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 98 98 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 91 91 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 89 89 100 100 2.2-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 0 44 0 - 3.9-6.3 HB ILE 83 - HE2 LYS 86 far 0 64 0 - 5.4-6.2 HB3 MET 68 - HB3 ASP 30 far 0 38 0 - 5.7-6.6 HB ILE 83 - HE3 LYS 86 far 0 65 0 - 6.3-7.9 HB3 ARG 35 - HE3 LYS 34 far 0 68 0 - 7.1-10.5 HG LEU 39 - HB3 ASP 30 far 0 53 0 - 7.4-8.6 HB3 ARG 35 - HE2 LYS 34 far 0 66 0 - 7.5-9.8 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 63 0 - 7.7-9.7 HB3 LEU 72 - HB3 ASP 30 far 0 63 0 - 9.3-10.2 HD3 LYS 36 - HB3 ASP 30 far 0 40 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 79 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 72 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 70 0 - 9.5-10.3 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 577 from aliabs.peaks (1.80, 3.06, 41.80 ppm; 3.18 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 98 98 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 93 93 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 92 92 100 100 2.2-3.0 3.0=100 HB3 MET 68 - HB3 ASP 30 far 0 52 0 - 5.7-6.6 HG LEU 39 - HB3 ASP 30 far 0 40 0 - 7.4-8.6 HD3 LYS 36 - HE2 LYS 34 far 0 79 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 81 0 - 7.7-9.7 HB2 ARG 141 - HE3 LYS 86 far 0 65 0 - 8.5-10.9 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 9.3-10.2 HB2 ARG 141 - HE2 LYS 86 far 0 64 0 - 9.3-10.5 HD3 LYS 36 - HB3 ASP 30 far 0 53 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 63 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 61 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 60 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 52 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 72 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 578 from aliabs.peaks (3.05, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 89 89 - 100 HE2 LYS 86 + HE2 LYS 86 OK 87 87 - 100 HB3 ASP 30 + HB3 ASP 30 OK 60 60 - 100 Reference assignment not found: HE2 LYS 34 - HE3 LYS 34 Peak 579 from aliabs.peaks (3.06, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 92 92 - 100 HE2 LYS 86 + HE2 LYS 86 OK 90 90 - 100 HB3 ASP 30 + HB3 ASP 30 OK 66 66 - 100 Peak 582 from aliabs.peaks (2.07, 2.07, 58.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 35 + HA ARG 35 OK 100 100 - 100 Peak 583 from aliabs.peaks (1.40, 2.07, 58.34 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 39 + HA ARG 35 OK 27 60 45 98 4.8-6.6 3.3/6252=58, 3.2/8100=47...(23) HG2 LYS 36 - HA ARG 35 far 5 100 5 - 5.1-7.5 Violated in 0 structures by 0.00 A. Peak 584 from aliabs.peaks (1.77, 2.07, 58.34 ppm; 4.71 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 99 100 100 100 3.2-3.8 6266/6252=59...(24) HD2 LYS 34 - HA ARG 35 far 0 68 0 - 7.3-7.9 HG LEU 66 - HA ARG 35 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 585 from aliabs.peaks (1.06, 2.07, 58.34 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.4-4.2 3.9=100 QD2 LEU 26 - HA ARG 35 far 0 60 0 - 6.7-7.5 QD2 LEU 116 - HA ARG 35 far 0 78 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 586 from aliabs.peaks (0.96, 2.07, 58.34 ppm; 6.62 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 LEU 39 + HA ARG 35 OK 89 89 100 100 4.7-6.5 3.3/6252=96, 3.2/8100=89...(22) QD1 LEU 29 + HA ARG 35 OK 88 92 100 96 4.3-5.2 11472/8100=50...(13) QG2 VAL 63 - HA ARG 35 far 0 98 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 594 from aliabs.peaks (2.07, 1.40, 30.17 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 33 - HB2 ARG 35 far 0 60 0 - 6.8-8.8 HB2 LEU 26 - HB2 ARG 35 far 0 97 0 - 7.0-9.7 HG3 PRO 33 - HB2 ARG 35 far 0 87 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 595 from aliabs.peaks (1.40, 1.40, 30.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 35 + HB2 ARG 35 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 70 70 - 100 HB2 ARG 109 + HB2 ARG 109 OK 33 33 - 100 Peak 596 from aliabs.peaks (1.77, 1.40, 30.17 ppm; 3.95 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 39 - HB2 ARG 35 far 5 100 5 - 4.4-5.9 HB ILE 83 - HB VAL 82 far 0 80 0 - 5.0-5.3 HB2 GLU 81 - HB VAL 82 far 0 42 0 - 5.4-5.6 HB ILE 83 - HB2 ARG 109 far 0 41 0 - 5.7-7.3 HG3 ARG 140 - HB2 ARG 109 far 0 21 0 - 7.4-10.7 HD2 LYS 34 - HB2 ARG 35 far 0 68 0 - 7.5-8.7 HB3 ARG 145 - HB2 ARG 109 far 0 25 0 - 9.2-24.1 HG LEU 72 - HB VAL 82 far 0 67 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 597 from aliabs.peaks (1.06, 1.40, 30.17 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 91 + HB VAL 82 OK 77 77 100 100 4.2-4.5 ~11029=99, ~8812=99...(24) QG2 THR 110 + HB2 ARG 109 OK 35 37 100 96 4.3-6.7 7315/4.6=89, ~9279=31...(6) QD2 LEU 26 - HB2 ARG 35 poor 14 60 35 67 6.5-7.9 8111/10977=39...(7) HG13 ILE 91 - HB2 ARG 109 far 2 40 5 - 7.3-9.2 HG3 LYS 114 - HB2 ARG 109 far 0 42 0 - 8.2-11.0 QD2 LEU 116 - HB2 ARG 35 far 0 78 0 - 8.4-10.6 HB2 LEU 116 - HB VAL 82 far 0 81 0 - 8.7-9.5 HB2 LEU 116 - HB2 ARG 109 far 0 42 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 598 from aliabs.peaks (0.96, 1.40, 30.17 ppm; 4.95 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB2 ARG 35 OK 82 92 100 89 3.8-5.5 607/1.8=36, 586/3.0=23...(16) QG2 ILE 91 + HB VAL 82 OK 57 64 90 100 5.4-5.6 10636/2.1=72, ~11029=58...(27) HB2 LEU 39 - HB2 ARG 35 far 4 89 5 - 5.5-8.3 QG2 ILE 91 - HB2 ARG 109 far 0 31 0 - 7.5-8.9 QG2 VAL 63 - HB2 ARG 35 far 0 98 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 603 from aliabs.peaks (2.07, 1.77, 30.17 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 26 - HB3 ARG 35 far 0 97 0 - 6.4-10.1 HG2 PRO 33 - HB3 ARG 35 far 0 60 0 - 7.1-9.2 HG3 PRO 33 - HB3 ARG 35 far 0 87 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 604 from aliabs.peaks (1.40, 1.77, 30.17 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 39 - HB3 ARG 35 far 0 60 0 - 4.9-8.2 HG2 LYS 36 - HB3 ARG 35 far 0 100 0 - 5.7-8.0 HB2 LEU 69 - HB3 ARG 35 far 0 78 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 605 from aliabs.peaks (1.77, 1.77, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 35 + HB3 ARG 35 OK 100 100 - 100 Peak 606 from aliabs.peaks (1.06, 1.77, 30.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-2.9 2.9=100 QD2 LEU 26 + HB3 ARG 35 OK 27 60 80 56 5.5-7.7 8111/857=22, 597/1.8=14...(7) QD2 LEU 116 - HB3 ARG 35 far 0 78 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 607 from aliabs.peaks (0.96, 1.77, 30.17 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB3 ARG 35 OK 76 92 100 83 3.1-5.4 598/1.8=26, 586/3.0=22...(14) HB2 LEU 39 - HB3 ARG 35 far 13 89 15 - 5.1-8.0 QG2 VAL 63 - HB3 ARG 35 far 0 98 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 612 from aliabs.peaks (2.07, 1.06, 26.26 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.4-4.2 3.9=100 HB2 LEU 26 - HG2 ARG 35 far 0 97 0 - 6.3-8.7 HG2 PRO 33 - HG2 ARG 35 far 0 60 0 - 6.8-9.6 HG3 PRO 33 - HG2 ARG 35 far 0 87 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 613 from aliabs.peaks (1.40, 1.06, 26.26 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 39 - HG2 ARG 35 poor 18 60 30 - 4.4-8.6 HG2 LYS 36 - HG2 ARG 35 far 15 100 15 - 4.4-8.9 HB2 LEU 69 - HG2 ARG 35 far 0 78 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 614 from aliabs.peaks (1.77, 1.06, 26.26 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 39 + HG2 ARG 35 OK 39 100 40 97 2.8-6.3 2.1/8111=59...(23) HD2 LYS 34 - HG2 ARG 35 far 0 68 0 - 8.0-10.3 HG LEU 66 - HG2 ARG 35 far 0 99 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 615 from aliabs.peaks (1.06, 1.06, 26.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 35 + HG2 ARG 35 OK 100 100 - 100 Peak 616 from aliabs.peaks (0.96, 1.06, 26.26 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + HG2 ARG 35 OK 21 92 35 66 3.2-6.1 607/2.9=14...(15) HB2 LEU 39 - HG2 ARG 35 far 0 89 0 - 4.2-8.4 QG2 VAL 63 - HG2 ARG 35 far 0 98 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 621 from aliabs.peaks (2.07, 0.96, 26.26 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 HG3 PRO 33 - HG3 ARG 35 poor 17 87 20 - 7.0-10.6 HB2 LEU 26 - HG3 ARG 35 poor 16 97 35 48 6.1-9.5 ~606=19, 10874/855=13...(6) HG2 PRO 33 - HG3 ARG 35 poor 10 60 35 48 6.2-9.6 10809/4.5=36, ~10992=10 Violated in 0 structures by 0.00 A. Peak 622 from aliabs.peaks (1.40, 0.96, 26.26 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 36 + HG3 ARG 35 OK 65 100 70 94 5.2-8.9 4.6/6199=70, ~10728=53...(10) HB3 LEU 39 + HG3 ARG 35 OK 51 60 85 100 4.4-9.0 ~8111=83, ~10759=81...(24) HB2 LEU 69 - HG3 ARG 35 far 0 78 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 623 from aliabs.peaks (1.77, 0.96, 26.26 ppm; 6.20 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG3 ARG 35 OK 100 100 100 100 3.5-6.6 ~8111=85, ~10977=62...(24) HD2 LYS 34 - HG3 ARG 35 far 3 68 5 - 6.7-10.4 HG LEU 66 - HG3 ARG 35 far 0 99 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 624 from aliabs.peaks (1.06, 0.96, 26.26 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 - HG3 ARG 35 far 0 60 0 - 5.2-8.2 QD2 LEU 116 - HG3 ARG 35 far 0 78 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 625 from aliabs.peaks (0.96, 0.96, 26.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 35 + HG3 ARG 35 OK 100 100 - 100 Peak 647 from aliabs.peaks (7.19, 3.86, 59.44 ppm; 6.17 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HA LYS 36 OK 100 100 100 100 2.8-2.9 2.8=100 QD TYR 27 + HA LYS 36 OK 100 100 100 100 2.2-4.5 2.2/11205=98...(28) H GLU 37 + HA LYS 36 OK 65 65 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 648 from aliabs.peaks (3.86, 3.86, 59.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HA LYS 36 OK 100 100 - 100 Peak 649 from aliabs.peaks (1.87, 3.86, 59.44 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 36 + HA LYS 36 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 GLU 28 - HA LYS 36 far 0 89 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 650 from aliabs.peaks (2.10, 3.86, 59.44 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 LEU 26 - HA LYS 36 far 0 83 0 - 5.6-7.6 HG2 PRO 33 - HA LYS 36 far 0 100 0 - 9.3-9.8 HB3 GLN 25 - HA LYS 36 far 0 100 0 - 9.6-11.6 HG3 PRO 33 - HA LYS 36 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 651 from aliabs.peaks (1.40, 3.86, 59.44 ppm; 4.53 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.5-4.2 3.8=100 HB3 LEU 39 + HA LYS 36 OK 67 68 100 99 3.2-5.1 3.2/8104=65, 3.3/6253=58...(18) HB2 ARG 35 + HA LYS 36 OK 34 100 35 99 4.1-5.6 6185/11235=49, ~6195=39...(17) Violated in 0 structures by 0.00 A. Peak 652 from aliabs.peaks (1.58, 3.86, 59.44 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 HB2 LEU 66 - HA LYS 36 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 653 from aliabs.peaks (1.73, 3.86, 59.44 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.8-4.7 710/3.8=77, 6207/2.8=77...(26) Violated in 3 structures by 0.02 A. Peak 654 from aliabs.peaks (1.82, 3.86, 59.44 ppm; 4.81 A increased from 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.8-4.9 717=99, 6208/2.8=87...(27) HB2 LYS 24 - HA LYS 36 far 0 99 0 - 9.4-11.1 HD2 LYS 34 - HA LYS 36 far 0 63 0 - 9.6-10.7 HD3 LYS 34 - HA LYS 36 far 0 81 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 655 from aliabs.peaks (3.02, 3.86, 59.44 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.3-5.8 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.8-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 93 100 100 93 5.8-6.5 4.4/9804=64...(9) HB3 ASP 65 - HA LYS 36 far 0 89 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 656 from aliabs.peaks (3.02, 3.86, 59.44 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.3-5.8 6.4=100 * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.8-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 93 100 100 93 5.8-6.5 4.4/9804=64...(9) HB3 ASP 65 - HA LYS 36 far 0 87 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 657 from aliabs.peaks (7.21, 3.86, 59.44 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HA LYS 36 OK 100 100 100 100 3.5-3.5 3.6=100 H LYS 36 + HA LYS 36 OK 65 65 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 659 from aliabs.peaks (0.98, 3.86, 59.44 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HA LYS 36 OK 100 100 100 100 3.0-5.3 3.2/8104=99, 3.3/6253=97...(15) QD1 LEU 29 + HA LYS 36 OK 94 100 100 94 5.7-6.3 11472/8104=69...(10) HG3 ARG 35 + HA LYS 36 OK 89 89 100 100 3.5-6.4 4.5/11235=82, ~6198=78...(20) QG2 VAL 63 - HA LYS 36 far 0 68 0 - 8.6-9.8 QD1 LEU 116 - HA LYS 36 far 0 68 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 660 from aliabs.peaks (1.38, 3.86, 59.44 ppm; 5.26 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 39 + HA LYS 36 OK 100 100 100 100 3.2-5.1 3.2/8104=81, 3.3/6253=75...(18) HG2 LYS 36 + HA LYS 36 OK 68 68 100 100 3.5-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 60 60 100 99 4.1-5.6 3.6/11235=63, ~6195=54...(17) Violated in 0 structures by 0.00 A. Peak 662 from aliabs.peaks (3.86, 1.87, 32.12 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.4-2.7 3.0=100 HA LEU 72 - HB3 LYS 76 far 0 47 0 - 5.4-6.3 HA LEU 72 - HB3 LYS 93 far 0 71 0 - 8.8-9.5 HB2 SER 127 - HB3 LYS 76 far 0 39 0 - 8.8-11.3 HD2 PRO 118 - HB3 LYS 48 far 0 95 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 663 from aliabs.peaks (1.87, 1.87, 32.12 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB2 LYS 36 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 96 96 - 100 HB2 LYS 48 + HB2 LYS 48 OK 91 91 - 100 HB3 LYS 93 + HB3 LYS 93 OK 60 60 - 100 HB3 LYS 76 + HB3 LYS 76 OK 39 39 - 100 Peak 664 from aliabs.peaks (2.10, 1.87, 32.12 ppm; 3.19 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 - HB3 LYS 48 far 8 78 10 - 3.0-8.9 HD2 ARG 49 - HB2 LYS 48 far 7 74 10 - 3.6-9.1 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 5.8-6.3 HB2 GLU 75 - HB3 LYS 76 far 0 24 0 - 6.1-6.5 HB2 LEU 26 - HB2 LYS 36 far 0 83 0 - 7.0-9.4 HG2 PRO 33 - HB2 LYS 36 far 0 100 0 - 7.1-8.9 HG3 PRO 33 - HB2 LYS 36 far 0 95 0 - 7.4-9.4 HG2 PRO 118 - HB3 LYS 48 far 0 95 0 - 7.9-10.8 HG2 GLU 122 - HB3 LYS 48 far 0 93 0 - 8.2-13.2 HG2 GLU 122 - HB2 LYS 48 far 0 89 0 - 9.0-13.5 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 665 from aliabs.peaks (1.40, 1.87, 32.12 ppm; 3.60 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 2.6-2.9 2.9=100 HB2 ARG 35 - HB2 LYS 36 poor 17 100 25 67 3.9-6.8 4.3/6203=43...(9) HB VAL 82 - HB3 LYS 76 far 0 44 0 - 4.6-4.9 HG2 ARG 49 - HB3 LYS 48 far 0 95 0 - 4.7-7.2 HB3 LEU 39 - HB2 LYS 36 far 0 68 0 - 5.5-7.7 HG2 ARG 49 - HB2 LYS 48 far 0 91 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 666 from aliabs.peaks (1.58, 1.87, 32.12 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 85 - HB3 LYS 76 far 0 38 0 - 4.6-5.5 HD3 LYS 85 - HB3 LYS 76 far 0 45 0 - 5.4-6.8 HB2 LEU 126 - HB3 LYS 76 far 0 40 0 - 7.3-8.5 HB2 LEU 97 - HB3 LYS 93 far 0 50 0 - 7.5-8.3 HB2 LEU 79 - HB3 LYS 76 far 0 43 0 - 7.8-8.3 HG2 ARG 109 - HB3 LYS 76 far 0 33 0 - 9.5-11.1 HG LEU 108 - HB3 LYS 93 far 0 46 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 667 from aliabs.peaks (1.73, 1.87, 32.12 ppm; 3.98 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-3.5 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 44 44 100 100 2.1-3.6 3.4=100 HB3 GLU 81 + HB3 LYS 76 OK 36 48 100 76 3.0-4.0 707=36, 10061/8891=30...(7) HG3 ARG 89 - HB3 LYS 93 poor 14 71 20 - 4.4-7.8 HB2 GLU 81 - HB3 LYS 76 far 2 47 5 - 4.3-5.4 HB2 LYS 85 - HB3 LYS 76 far 0 42 0 - 5.4-6.8 HB2 ARG 49 - HB3 LYS 48 far 0 93 0 - 5.6-7.1 HB2 ARG 49 - HB2 LYS 48 far 0 88 0 - 5.8-6.8 HG LEU 95 - HB3 LYS 93 far 0 41 0 - 6.0-6.2 HB3 LEU 95 - HB3 LYS 93 far 0 37 0 - 7.7-7.9 HG3 ARG 89 - HB3 LYS 76 far 0 47 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 669 from aliabs.peaks (3.02, 1.87, 32.12 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.9-4.5 4.8=100 HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.8-4.8 4.8=100 HB2 PHE 67 - HB2 LYS 36 far 0 100 0 - 7.6-8.6 HB3 ASP 65 - HB3 LYS 93 far 0 59 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 670 from aliabs.peaks (3.02, 1.87, 32.12 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HE2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.9-4.5 4.8=100 * HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.8-4.8 4.8=100 HA VAL 82 + HB3 LYS 76 OK 22 22 100 100 3.8-4.1 3.2/8801=100, ~8655=90...(26) HB2 PHE 67 - HB2 LYS 36 far 0 100 0 - 7.6-8.6 HB3 ASP 65 - HB3 LYS 93 far 0 57 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 673 from aliabs.peaks (3.86, 2.10, 32.12 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-2.5 3.0=100 HA GLN 133 - HB2 PRO 129 far 0 61 0 - 7.8-8.2 HB2 SER 127 - HB2 PRO 129 far 0 65 0 - 8.3-10.0 HD2 PRO 118 - HB2 PRO 129 far 0 77 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 674 from aliabs.peaks (1.87, 2.10, 32.12 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HB3 LYS 36 far 0 89 0 - 7.7-10.7 HB3 LYS 24 - HB3 LYS 36 far 0 76 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 675 from aliabs.peaks (2.10, 2.10, 32.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 36 + HB3 LYS 36 OK 100 100 - 100 HB2 PRO 129 + HB2 PRO 129 OK 68 68 - 100 Peak 676 from aliabs.peaks (1.40, 2.10, 32.12 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 35 - HB3 LYS 36 far 0 100 0 - 5.3-7.1 HB3 LEU 39 - HB3 LYS 36 far 0 68 0 - 5.3-7.1 HG LEU 132 - HB2 PRO 129 far 0 48 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 677 from aliabs.peaks (1.58, 2.10, 32.12 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HB2 PRO 129 far 0 70 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 678 from aliabs.peaks (1.73, 2.10, 32.12 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-4.1 3.6=100 Violated in 3 structures by 0.03 A. Peak 679 from aliabs.peaks (1.82, 2.10, 32.12 ppm; 4.21 A increased from 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.4-4.2 3.6=100 HB2 LYS 24 - HB3 LYS 36 far 0 99 0 - 8.7-11.1 HD2 LYS 34 - HB3 LYS 36 far 0 63 0 - 9.6-11.1 HB VAL 80 - HB2 PRO 129 far 0 75 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 680 from aliabs.peaks (3.02, 2.10, 32.12 ppm; 5.85 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.0-5.4 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 46 46 100 100 5.1-5.7 ~9519=80, ~9519=80...(39) HB2 PHE 67 - HB3 LYS 36 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 681 from aliabs.peaks (3.02, 2.10, 32.12 ppm; 5.86 A): 3 out of 4 assignments used, quality = 1.00: HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=100 * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.0-5.4 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 48 48 100 100 5.1-5.7 ~9519=80, ~9519=80...(39) HB2 PHE 67 - HB3 LYS 36 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 684 from aliabs.peaks (3.86, 1.40, 25.32 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.5-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 685 from aliabs.peaks (1.87, 1.40, 25.32 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 85 - HG2 LYS 86 far 0 52 0 - 6.4-7.5 HB2 ARG 144 - HG2 LYS 86 far 0 55 0 - 7.8-16.6 HB3 ARG 89 - HG2 LYS 86 far 0 33 0 - 8.1-11.2 HB3 ARG 141 - HG2 LYS 86 far 0 48 0 - 9.1-10.9 HB3 GLU 28 - HG2 LYS 36 far 0 89 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 686 from aliabs.peaks (2.10, 1.40, 25.32 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HG2 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.1-8.6 HG3 PRO 33 - HG2 LYS 36 far 0 95 0 - 6.7-9.3 HB3 GLU 142 - HG2 LYS 86 far 0 55 0 - 7.0-8.1 HB2 LEU 26 - HG2 LYS 36 far 0 83 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 687 from aliabs.peaks (1.40, 1.40, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 36 + HG2 LYS 36 OK 100 100 - 100 HG2 LYS 86 + HG2 LYS 86 OK 49 49 - 100 Peak 688 from aliabs.peaks (1.58, 1.40, 25.32 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 144 - HG2 LYS 86 far 0 41 0 - 7.2-16.7 HD3 LYS 85 - HG2 LYS 86 far 0 52 0 - 8.3-9.5 HG3 ARG 109 - HG2 LYS 86 far 0 55 0 - 8.3-11.2 HD2 LYS 85 - HG2 LYS 86 far 0 44 0 - 8.9-10.0 HG2 ARG 109 - HG2 LYS 86 far 0 38 0 - 9.5-11.5 HG2 ARG 145 - HG2 LYS 86 far 0 44 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 689 from aliabs.peaks (1.73, 1.40, 25.32 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 85 - HG2 LYS 86 far 0 48 0 - 6.2-7.0 HG3 ARG 89 - HG2 LYS 86 far 0 53 0 - 7.3-11.1 HB3 ARG 144 - HG2 LYS 86 far 0 56 0 - 7.5-16.4 HB3 ARG 109 - HG2 LYS 86 far 0 51 0 - 8.5-11.6 HG3 ARG 140 - HG2 LYS 86 far 0 53 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 690 from aliabs.peaks (1.82, 1.40, 25.32 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HG2 LYS 86 OK 38 38 100 100 2.4-3.0 3.0=100 HD2 LYS 34 - HG2 LYS 36 far 0 63 0 - 7.1-10.1 HD3 LYS 34 - HG2 LYS 36 far 0 81 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 691 from aliabs.peaks (3.02, 1.40, 25.32 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=100 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 692 from aliabs.peaks (3.02, 1.40, 25.32 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=100 * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=100 HA VAL 82 - HG2 LYS 86 far 0 25 0 - 7.7-8.0 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 694 from aliabs.peaks (7.19, 1.58, 25.32 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-4.1 4.6=100 QD TYR 27 + HG3 LYS 36 OK 100 100 100 100 4.1-5.4 2.2/9779=100, ~10777=82...(31) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 2.4-4.1 3.9/6206=96, 4.4/9800=84...(20) Violated in 0 structures by 0.00 A. Peak 695 from aliabs.peaks (3.86, 1.58, 25.32 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG3 LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from aliabs.peaks (1.87, 1.58, 25.32 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 0 89 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 697 from aliabs.peaks (2.10, 1.58, 25.32 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 33 - HG3 LYS 36 far 0 100 0 - 6.2-8.9 HG3 PRO 33 - HG3 LYS 36 far 0 95 0 - 6.9-9.7 HB2 LEU 26 - HG3 LYS 36 far 0 83 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 698 from aliabs.peaks (1.40, 1.58, 25.32 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HG3 LYS 36 far 0 100 0 - 4.3-7.9 HB3 LEU 39 - HG3 LYS 36 far 0 68 0 - 5.9-8.9 Violated in 0 structures by 0.00 A. Peak 699 from aliabs.peaks (1.58, 1.58, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HG3 LYS 36 OK 100 100 - 100 Peak 700 from aliabs.peaks (1.73, 1.58, 25.32 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 701 from aliabs.peaks (1.82, 1.58, 25.32 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 63 0 - 7.3-10.2 HD3 LYS 34 - HG3 LYS 36 far 0 81 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 702 from aliabs.peaks (3.02, 1.58, 25.32 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 0 100 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 703 from aliabs.peaks (3.02, 1.58, 25.32 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 0 100 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 704 from aliabs.peaks (7.21, 1.58, 25.32 ppm; 6.27 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HG3 LYS 36 OK 100 100 100 100 2.4-4.1 6221=100, 6220/1.8=100...(20) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 1.8-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 705 from aliabs.peaks (7.19, 1.73, 28.90 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.7-4.0 5.6=100 QD TYR 27 + HD2 LYS 36 OK 100 100 100 100 4.8-6.9 ~9779=84, 2.2/11160=82...(20) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 1.7-3.4 3.9/6207=98, 3.6/653=96...(16) Violated in 0 structures by 0.00 A. Peak 706 from aliabs.peaks (3.86, 1.73, 28.90 ppm; 5.90 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 3.8-4.7 5.3=100 HB2 SER 127 + HB2 GLU 81 OK 30 79 90 42 4.1-6.8 10265/8784=41 HB2 SER 127 - HB3 GLU 81 lone 0 81 35 2 5.8-8.5 HA LEU 72 - HB3 GLU 81 far 0 93 0 - 9.0-9.3 HA LEU 72 - HB2 GLU 81 far 0 90 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 707 from aliabs.peaks (1.87, 1.73, 28.90 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.5 3.6=79, 3.0/710=60...(25) HB3 LYS 76 + HB3 GLU 81 OK 50 81 95 65 3.0-4.0 2595=30, 8891/10061=22...(7) HB3 LYS 76 - HB2 GLU 81 far 0 79 0 - 4.3-5.4 HB3 LEU 126 - HB2 GLU 81 far 0 82 0 - 5.1-5.5 HB3 LYS 85 - HB3 GLU 81 far 0 91 0 - 5.6-6.7 HB3 LEU 126 - HB3 GLU 81 far 0 85 0 - 6.5-7.1 HB3 LYS 85 - HB2 GLU 81 far 0 88 0 - 7.1-8.0 HB3 GLU 28 - HD2 LYS 36 far 0 89 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 708 from aliabs.peaks (2.10, 1.73, 28.90 ppm; 3.91 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-4.1 3.6=100 HG2 PRO 33 - HD2 LYS 36 far 0 100 0 - 5.8-8.5 HG3 PRO 33 - HD2 LYS 36 far 0 95 0 - 6.5-9.3 HB2 GLU 131 - HB2 GLU 81 far 0 80 0 - 7.7-10.3 HB VAL 73 - HB2 GLU 81 far 0 73 0 - 7.8-8.2 HB VAL 73 - HB3 GLU 81 far 0 76 0 - 7.8-8.0 HB2 GLU 75 - HB3 GLU 81 far 0 55 0 - 9.0-9.3 HB2 GLU 131 - HB3 GLU 81 far 0 83 0 - 9.1-11.7 HB2 LEU 26 - HD2 LYS 36 far 0 83 0 - 9.4-11.6 HB2 GLU 75 - HB2 GLU 81 far 0 52 0 - 9.5-9.9 Violated in 3 structures by 0.02 A. Peak 709 from aliabs.peaks (1.40, 1.73, 28.90 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 35 - HD2 LYS 36 far 0 100 0 - 4.1-7.5 HB VAL 82 - HB3 GLU 81 far 0 89 0 - 4.7-4.8 HB VAL 82 - HB2 GLU 81 far 0 86 0 - 5.4-5.6 HB3 LEU 39 - HD2 LYS 36 far 0 68 0 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 710 from aliabs.peaks (1.58, 1.73, 28.90 ppm; 3.24 A): 2 out of 13 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HB3 GLU 81 OK 68 80 90 95 3.3-4.3 3.0/2617=20, 2639=19...(28) HD3 LYS 85 - HB3 GLU 81 far 5 91 5 - 3.5-5.5 HD2 LYS 85 - HB2 GLU 81 far 0 77 0 - 4.4-5.9 HB2 LEU 126 - HB2 GLU 81 far 0 80 0 - 4.7-5.4 HD3 LYS 85 - HB2 GLU 81 far 0 88 0 - 4.7-6.9 HB2 LEU 126 - HB3 GLU 81 far 0 83 0 - 6.0-6.9 HB2 LEU 79 - HB2 GLU 81 far 0 85 0 - 6.8-7.1 HB2 LEU 79 - HB3 GLU 81 far 0 87 0 - 7.5-7.8 HG2 ARG 109 - HB3 GLU 81 far 0 72 0 - 8.8-10.1 HG2 ARG 109 - HB2 GLU 81 far 0 69 0 - 8.9-10.3 HG3 ARG 109 - HB3 GLU 81 far 0 93 0 - 9.6-10.8 HG3 ARG 109 - HB2 GLU 81 far 0 91 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 711 from aliabs.peaks (1.73, 1.73, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HD2 LYS 36 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 90 90 - 100 Peak 712 from aliabs.peaks (1.82, 1.73, 28.90 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB2 GLU 81 far 0 90 0 - 4.2-4.3 HB VAL 80 - HB3 GLU 81 far 0 92 0 - 5.5-5.7 HD2 LYS 34 - HD2 LYS 36 far 0 63 0 - 6.5-9.3 HD3 LYS 34 - HD2 LYS 36 far 0 81 0 - 7.0-9.4 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 8.2-10.8 HD3 LYS 86 - HB2 GLU 81 far 0 69 0 - 9.2-11.8 HB2 ARG 124 - HB2 GLU 81 far 0 87 0 - 9.8-10.2 HB3 LEU 72 - HB3 GLU 81 far 0 86 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 713 from aliabs.peaks (3.02, 1.73, 28.90 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 714 from aliabs.peaks (3.02, 1.73, 28.90 ppm; 4.03 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 82 + HB3 GLU 81 OK 50 50 100 99 3.7-3.8 2.9/6890=35...(26) HA VAL 82 - HB2 GLU 81 far 0 48 0 - 5.1-5.3 HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 715 from aliabs.peaks (7.21, 1.73, 28.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HD2 LYS 36 OK 100 100 100 100 1.7-3.4 6222=100, 6223/1.8=100...(16) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 1.7-4.0 5.6=100 Violated in 0 structures by 0.00 A. Peak 717 from aliabs.peaks (3.86, 1.82, 28.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.8-4.9 5.3=100 Violated in 0 structures by 0.00 A. Peak 718 from aliabs.peaks (1.87, 1.82, 28.90 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.1-4.2 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 0 89 0 - 9.4-13.1 Violated in 3 structures by 0.03 A. Peak 719 from aliabs.peaks (2.10, 1.82, 28.90 ppm; 4.14 A increased from 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.4-4.2 3.6=100 HG2 PRO 33 - HD3 LYS 36 far 0 100 0 - 5.4-6.9 HG3 PRO 33 - HD3 LYS 36 far 0 95 0 - 5.7-7.8 HB2 LEU 26 - HD3 LYS 36 far 0 83 0 - 8.9-12.2 Violated in 2 structures by 0.00 A. Peak 720 from aliabs.peaks (1.40, 1.82, 28.90 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 35 - HD3 LYS 36 far 0 100 0 - 4.2-7.5 HB3 LEU 39 - HD3 LYS 36 far 0 68 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 721 from aliabs.peaks (1.58, 1.82, 28.90 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 722 from aliabs.peaks (1.73, 1.82, 28.90 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 723 from aliabs.peaks (1.82, 1.82, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 36 + HD3 LYS 36 OK 100 100 - 100 Peak 724 from aliabs.peaks (3.02, 1.82, 28.90 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 PHE 67 - HD3 LYS 36 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 725 from aliabs.peaks (3.02, 1.82, 28.90 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 PHE 67 - HD3 LYS 36 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 728 from aliabs.peaks (3.86, 3.02, 42.13 ppm; 5.85 A increased from 4.93 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 5.3-5.8 653/3.0=91, 654/3.0=87...(25) HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.8-6.3 653/3.0=91, 654/3.0=87...(26) Violated in 0 structures by 0.00 A. Peak 730 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 4.70 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=97, ~710=45...(29) HB3 LYS 36 + HE3 LYS 36 OK 85 100 85 100 4.0-5.4 4.8=97, ~710=45...(30) HG2 PRO 33 + HE3 LYS 36 OK 27 100 35 77 4.6-7.4 3.8/10615=33...(10) HG3 PRO 33 - HE3 LYS 36 far 5 94 5 - 4.8-7.8 HG2 PRO 33 - HE2 LYS 36 far 0 100 0 - 6.3-8.7 HG3 PRO 33 - HE2 LYS 36 far 0 95 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 731 from aliabs.peaks (1.40, 3.02, 42.13 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=89, ~710=41...(21) HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=89, ~710=41...(21) HB2 ARG 35 - HE3 LYS 36 far 0 100 0 - 5.6-8.8 HB2 ARG 35 - HE2 LYS 36 far 0 100 0 - 6.1-9.2 HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 7.8-10.6 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 732 from aliabs.peaks (1.58, 3.02, 42.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=90, 710/3.0=72...(18) HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=90, 710/3.0=72...(18) Violated in 0 structures by 0.00 A. Peak 733 from aliabs.peaks (1.73, 3.02, 42.13 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 734 from aliabs.peaks (1.82, 3.02, 42.13 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 63 0 - 5.9-9.2 HD3 LYS 34 - HE3 LYS 36 far 0 80 0 - 7.0-9.6 HD2 LYS 34 - HE2 LYS 36 far 0 63 0 - 7.6-10.2 HD3 LYS 34 - HE2 LYS 36 far 0 81 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 735 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Peak 736 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Reference assignment not found: HE3 LYS 36 - HE2 LYS 36 Peak 739 from aliabs.peaks (3.86, 3.02, 42.13 ppm; 5.85 A increased from 4.93 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.8-6.3 653/3.0=91, 654/3.0=87...(26) HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 5.3-5.8 653/3.0=91, 654/3.0=87...(25) Violated in 0 structures by 0.00 A. Peak 741 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 4.70 A): 3 out of 6 assignments used, quality = 1.00: HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-4.6 4.8=97, ~710=45...(29) * HB3 LYS 36 + HE3 LYS 36 OK 85 100 85 100 4.0-5.4 4.8=97, ~710=45...(30) HG2 PRO 33 + HE3 LYS 36 OK 27 100 35 77 4.6-7.4 3.8/10615=33...(10) HG3 PRO 33 - HE3 LYS 36 far 5 95 5 - 4.8-7.8 HG2 PRO 33 - HE2 LYS 36 far 0 100 0 - 6.3-8.7 HG3 PRO 33 - HE2 LYS 36 far 0 94 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 742 from aliabs.peaks (1.40, 3.02, 42.13 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.8 3.9=86, ~710=39...(21) * HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-4.1 3.9=86, ~710=39...(21) HB2 ARG 35 - HE3 LYS 36 far 0 100 0 - 5.6-8.8 HB2 ARG 35 - HE2 LYS 36 far 0 100 0 - 6.1-9.2 HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 7.8-10.6 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 743 from aliabs.peaks (1.58, 3.02, 42.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=90, 710/3.0=72...(18) * HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-4.1 3.9=90, 710/3.0=72...(18) Violated in 0 structures by 0.00 A. Peak 744 from aliabs.peaks (1.73, 3.02, 42.13 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 745 from aliabs.peaks (1.82, 3.02, 42.13 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 63 0 - 5.9-9.2 HD3 LYS 34 - HE3 LYS 36 far 0 81 0 - 7.0-9.6 HD2 LYS 34 - HE2 LYS 36 far 0 63 0 - 7.6-10.2 HD3 LYS 34 - HE2 LYS 36 far 0 80 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 746 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Reference assignment not found: HE2 LYS 36 - HE3 LYS 36 Peak 747 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Peak 750 from aliabs.peaks (4.03, 4.03, 58.63 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HA GLU 37 OK 100 100 - 100 HA GLU 81 + HA GLU 81 OK 91 91 - 100 HA GLU 122 + HA GLU 122 OK 58 58 - 100 HA LEU 69 + HA LEU 69 OK 33 33 - 100 Peak 751 from aliabs.peaks (2.03, 4.03, 58.63 ppm; 3.34 A): 3 out of 9 assignments used, quality = 1.00: * HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLU 122 + HA GLU 122 OK 58 59 100 98 2.1-3.6 3.9=64, 1.8/4081=52...(13) QE MET 59 - HA LEU 69 far 0 33 0 - 5.9-7.8 HB3 LYS 34 - HA GLU 37 far 0 100 0 - 6.7-7.7 HB2 GLU 90 - HA LEU 69 far 0 41 0 - 8.0-9.9 HB2 PRO 33 - HA GLU 37 far 0 95 0 - 8.5-9.7 HB3 GLU 90 - HA LEU 69 far 0 28 0 - 8.9-9.7 QE MET 113 - HA GLU 81 far 0 66 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 752 from aliabs.peaks (2.02, 4.03, 58.63 ppm; 3.35 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 122 + HA GLU 122 OK 60 62 100 98 2.1-3.6 3.9=64, 1.8/4081=52...(13) QE MET 59 - HA LEU 69 far 0 35 0 - 5.9-7.8 HB3 LYS 34 - HA GLU 37 far 0 99 0 - 6.7-7.7 HB2 GLU 90 - HA LEU 69 far 0 42 0 - 8.0-9.9 HB2 PRO 33 - HA GLU 37 far 0 92 0 - 8.5-9.7 HB3 GLU 90 - HA LEU 69 far 0 31 0 - 8.9-9.7 QE MET 113 - HA GLU 81 far 0 70 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 753 from aliabs.peaks (2.24, 4.03, 58.63 ppm; 3.58 A increased from 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.6-3.9 774=100, 1.8/754=67...(13) HG3 GLU 90 - HA LEU 69 far 0 30 0 - 8.9-10.3 HG3 PRO 129 - HA GLU 122 far 0 37 0 - 9.1-11.9 Violated in 3 structures by 0.03 A. Peak 754 from aliabs.peaks (2.38, 4.03, 58.63 ppm; 3.94 A increased from 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.2-4.2 3.8=100 HB ILE 91 + HA LEU 69 OK 24 27 100 86 4.2-4.4 2.1/8975=49, 3.0/8964=45...(9) HG2 MET 59 - HA LEU 69 far 0 36 0 - 9.3-11.0 HG3 MET 59 - HA LEU 69 far 0 33 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 755 from aliabs.peaks (7.87, 4.03, 58.63 ppm; 5.58 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 38 + HA GLU 37 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 83 + HA GLU 81 OK 52 52 100 100 4.0-4.8 3.2/6919=93, 6897/3.6=59...(15) H TYR 119 - HA GLU 122 far 0 52 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 756 from aliabs.peaks (8.57, 4.03, 58.63 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 40 + HA GLU 37 OK 100 100 100 100 3.8-4.2 3.3/757=99, 3.3/883=93...(15) H LEU 72 + HA LEU 69 OK 30 30 100 100 3.7-3.8 9876/4.1=86, 3.0/6753=79...(16) Violated in 0 structures by 0.00 A. Peak 757 from aliabs.peaks (2.83, 4.03, 58.63 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HA GLU 37 OK 100 100 100 100 3.6-4.1 877=100, 1.8/883=61...(10) HB3 ASP 41 - HA GLU 37 poor 19 63 30 - 4.5-6.1 HB2 ASN 128 - HA GLU 122 far 0 44 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 758 from aliabs.peaks (2.75, 4.03, 58.63 ppm; 4.05 A): 3 out of 13 assignments used, quality = 0.99: * HB3 ASP 40 + HA GLU 37 OK 97 100 100 97 2.6-3.0 1.8/877=65, 883=48...(11) HB2 ASN 84 + HA GLU 81 OK 48 49 100 98 2.5-4.4 1.8/2561=66, 4.0/6919=50...(10) HB2 ASP 41 + HA GLU 37 OK 40 85 85 56 3.7-5.7 3.8/6289=36, 796/4.9=19...(4) HB3 TYR 70 - HA LEU 69 far 0 25 0 - 5.6-5.9 HB2 PHE 38 - HA GLU 37 far 0 95 0 - 5.6-5.7 HB3 GLU 120 - HA GLU 122 far 0 35 0 - 7.0-8.5 HE3 LYS 76 - HA LEU 69 far 0 41 0 - 7.6-10.6 HB3 TYR 119 - HA GLU 122 far 0 35 0 - 7.8-8.1 HE2 LYS 76 - HA LEU 69 far 0 43 0 - 8.0-10.3 HB3 GLU 120 - HA LEU 69 far 0 22 0 - 8.6-12.1 HE3 LYS 76 - HA GLU 81 far 0 88 0 - 8.7-11.0 HE2 LYS 76 - HA GLU 81 far 0 91 0 - 9.5-10.9 HG3 MET 113 - HA LEU 69 far 0 43 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 760 from aliabs.peaks (4.03, 2.03, 30.10 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HD2 PRO 33 - HB2 GLU 37 far 0 65 0 - 7.8-9.0 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 761 from aliabs.peaks (2.03, 2.03, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Peak 762 from aliabs.peaks (2.02, 2.03, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Reference assignment not found: HB3 GLU 37 - HB2 GLU 37 Peak 763 from aliabs.peaks (2.24, 2.03, 30.10 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 764 from aliabs.peaks (2.38, 2.03, 30.10 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 765 from aliabs.peaks (7.87, 2.03, 30.10 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB2 GLU 37 OK 100 100 100 100 2.5-4.1 4.6=100 H PHE 38 + HB3 GLU 37 OK 100 100 100 100 3.1-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 767 from aliabs.peaks (4.03, 2.02, 30.10 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 33 - HB2 GLU 37 far 0 65 0 - 7.8-9.0 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 768 from aliabs.peaks (2.03, 2.02, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Reference assignment not found: HB2 GLU 37 - HB3 GLU 37 Peak 769 from aliabs.peaks (2.02, 2.02, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Peak 770 from aliabs.peaks (2.24, 2.02, 30.10 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 771 from aliabs.peaks (2.38, 2.02, 30.10 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 772 from aliabs.peaks (7.87, 2.02, 30.10 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB3 GLU 37 OK 100 100 100 100 3.1-3.9 4.6=100 H PHE 38 + HB2 GLU 37 OK 100 100 100 100 2.5-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 774 from aliabs.peaks (4.03, 2.24, 36.00 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.6-3.9 753=99, 754/1.8=67...(14) HA LYS 24 - HG2 GLU 28 far 0 40 0 - 5.3-6.3 HD2 PRO 33 - HG2 GLU 37 far 0 65 0 - 6.9-8.9 HD2 PRO 33 - HG2 GLU 28 far 0 38 0 - 9.3-12.0 Violated in 4 structures by 0.04 A. Peak 775 from aliabs.peaks (2.03, 2.24, 36.00 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 10 100 10 - 3.3-6.3 HB2 PRO 33 - HG2 GLU 37 far 0 95 0 - 5.8-7.6 HB2 PRO 33 - HG2 GLU 28 far 0 61 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 776 from aliabs.peaks (2.02, 2.24, 36.00 ppm; 3.13 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 10 99 10 - 3.3-6.3 HB2 PRO 33 - HG2 GLU 37 far 0 92 0 - 5.8-7.6 HB2 PRO 33 - HG2 GLU 28 far 0 58 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 777 from aliabs.peaks (2.24, 2.24, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG2 GLU 37 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 57 57 - 100 Peak 778 from aliabs.peaks (2.38, 2.24, 36.00 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG2 GLU 28 far 0 54 0 - 7.3-9.2 HG2 GLN 25 - HG2 GLU 28 far 0 63 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 779 from aliabs.peaks (7.87, 2.24, 36.00 ppm; 6.23 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + HG2 GLU 37 OK 100 100 100 100 1.9-4.8 6241=100, 786/1.8=100...(8) Violated in 0 structures by 0.00 A. Peak 781 from aliabs.peaks (4.03, 2.38, 36.00 ppm; 3.96 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-4.2 3.8=100 HD2 PRO 33 - HG3 GLU 37 far 0 65 0 - 7.3-9.9 Violated in 2 structures by 0.02 A. Peak 782 from aliabs.peaks (2.03, 2.38, 36.00 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 10 100 10 - 3.2-7.5 HB2 PRO 33 - HG3 GLU 37 far 0 95 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 783 from aliabs.peaks (2.02, 2.38, 36.00 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 10 99 10 - 3.2-7.5 HB2 PRO 33 - HG3 GLU 37 far 0 92 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 784 from aliabs.peaks (2.24, 2.38, 36.00 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 785 from aliabs.peaks (2.38, 2.38, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + HG3 GLU 37 OK 100 100 - 100 Peak 787 from aliabs.peaks (7.87, 4.17, 60.77 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 119 - HA GLU 120 far 0 42 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 788 from aliabs.peaks (4.17, 4.17, 60.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 38 + HA PHE 38 OK 100 100 - 100 HA GLU 120 + HA GLU 120 OK 54 54 - 100 HA TRP 88 + HA TRP 88 OK 30 30 - 100 Peak 789 from aliabs.peaks (2.77, 4.17, 60.77 ppm; 5.71 A): 4 out of 10 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASP 41 + HA PHE 38 OK 95 99 100 96 3.2-4.9 3.8/795=82, 1.8/903=47...(5) HB3 ASP 40 + HA PHE 38 OK 94 95 100 99 5.7-6.1 4.4/795=75, 883/4.9=54...(11) HB3 TYR 119 + HA GLU 120 OK 28 46 100 62 5.1-5.3 3.9/9424=58, 9567/3.8=4 HE2 LYS 76 - HA TRP 88 poor 19 36 70 76 5.6-8.0 11059/8991=51...(7) HE3 LYS 76 - HA TRP 88 poor 8 39 20 - 5.8-7.9 HB3 TYR 119 - HA PHE 38 far 0 92 0 - 8.1-9.4 HG3 MET 113 - HA GLU 120 far 0 42 0 - 9.2-12.9 HG3 MET 113 - HA TRP 88 far 0 30 0 - 9.3-13.2 HB3 ASN 84 - HA TRP 88 far 0 21 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 790 from aliabs.peaks (3.34, 4.17, 60.77 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-2.4 3.0=100 HD2 ARG 124 - HA GLU 120 far 3 28 10 - 4.8-6.3 HD3 ARG 109 - HA TRP 88 far 0 29 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 791 from aliabs.peaks (6.97, 4.17, 60.77 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 38 + HA PHE 38 OK 100 100 100 100 3.2-3.3 3.1=100 QE PHE 43 - HA PHE 38 far 0 97 0 - 7.5-7.8 QD PHE 38 - HA GLU 120 far 0 55 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 792 from aliabs.peaks (6.29, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HA PHE 38 OK 100 100 100 100 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 3 55 100 6 6.0-7.0 4765=2, 804/4007=2 Violated in 0 structures by 0.00 A. Peak 794 from aliabs.peaks (8.27, 4.17, 60.77 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + HA PHE 38 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 795 from aliabs.peaks (7.38, 4.17, 60.77 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 41 + HA PHE 38 OK 100 100 100 100 4.1-4.3 6289/4.9=78, 6290=72...(8) H GLY 77 - HA TRP 88 far 0 30 0 - 9.3-9.7 H GLY 77 - HA GLU 120 far 0 42 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 796 from aliabs.peaks (2.77, 4.17, 60.77 ppm; 5.76 A): 5 out of 11 assignments used, quality = 1.00: HB2 PHE 38 + HA PHE 38 OK 99 99 100 100 3.0-3.0 3.0=100 * HB2 ASP 41 + HA PHE 38 OK 96 100 100 96 3.2-4.9 3.8/795=83, 1.8/903=48...(5) HB3 ASP 40 + HA PHE 38 OK 84 85 100 99 5.7-6.1 4.4/795=76, 3.3/6275=49...(11) HB3 ASP 41 + HA PHE 38 OK 64 68 100 93 3.3-5.0 3.8/795=83, 903=28...(5) HB3 TYR 119 + HA GLU 120 OK 33 52 100 64 5.1-5.3 7471/9424=61, 9567/3.8=3...(4) HE2 LYS 76 - HA TRP 88 poor 16 32 70 74 5.6-8.0 11059/8991=49...(6) HE3 LYS 76 - HA TRP 88 poor 7 36 20 - 5.8-7.9 HB3 TYR 119 - HA PHE 38 far 0 98 0 - 8.1-9.4 HG3 MET 113 - HA GLU 120 far 0 34 0 - 9.2-12.9 HG3 MET 113 - HA TRP 88 far 0 24 0 - 9.3-13.2 HB3 ASN 84 - HA TRP 88 far 0 28 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 797 from aliabs.peaks (2.80, 4.17, 60.77 ppm; 5.75 A): 3 out of 6 assignments used, quality = 0.99: * HB3 ASP 41 + HA PHE 38 OK 96 100 100 96 3.3-5.0 3.8/795=83, 903=50...(5) HB2 ASP 41 + HA PHE 38 OK 65 68 100 95 3.2-4.9 3.8/795=83, 1.8/903=48...(5) HB3 TYR 119 + HA GLU 120 OK 26 43 100 61 5.1-5.3 3.9/9424=59, 11107/8618=3 HB2 ASP 40 - HA PHE 38 far 0 63 0 - 6.7-7.2 HB3 TYR 119 - HA PHE 38 far 0 89 0 - 8.1-9.4 HB3 ASN 84 - HA TRP 88 far 0 38 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 798 from aliabs.peaks (2.07, 2.77, 39.24 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 35 + HB2 PHE 38 OK 100 100 100 100 2.3-3.0 591=100, 9777/2.6=95...(12) HA ARG 35 - HB3 ASP 40 far 0 80 0 - 7.8-8.4 HB2 LEU 26 - HB3 ASP 40 far 0 74 0 - 8.6-10.0 HG2 PRO 33 - HB2 PHE 38 far 0 60 0 - 8.8-9.3 HB2 LEU 26 - HB2 PHE 38 far 0 97 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 800 from aliabs.peaks (4.17, 2.77, 39.24 ppm; 5.15 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 38 - HB3 ASP 40 far 4 80 5 - 5.7-6.1 HB2 SER 44 - HB3 ASP 40 far 0 76 0 - 5.9-6.5 HB3 SER 44 - HB3 ASP 40 far 0 75 0 - 6.5-7.9 HA PHE 43 - HB3 ASP 40 far 0 41 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 801 from aliabs.peaks (2.77, 2.77, 39.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 38 + HB2 PHE 38 OK 100 100 - 100 HB3 ASP 40 + HB3 ASP 40 OK 71 71 - 100 Peak 802 from aliabs.peaks (3.34, 2.77, 39.24 ppm; 6.26 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 38 + HB2 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 - HB3 ASP 40 far 0 80 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 803 from aliabs.peaks (6.97, 2.77, 39.24 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.5-2.6 2.6=100 QD PHE 38 + HB3 ASP 40 OK 77 80 100 96 6.7-7.1 8136/3.3=78, ~6275=39...(8) QE PHE 43 + HB3 ASP 40 OK 72 74 100 97 5.1-6.1 ~4817=58, ~8138=51...(9) QE PHE 43 + HB2 PHE 38 OK 22 97 45 50 7.3-7.6 5562/4.5=34, 8131/8900=9...(6) Violated in 0 structures by 0.00 A. Peak 806 from aliabs.peaks (8.27, 2.77, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 39 + HB2 PHE 38 OK 100 100 100 100 2.5-2.8 4.4=100 H LEU 39 + HB3 ASP 40 OK 80 80 100 100 4.7-5.1 6269/3.3=100, ~6279=73...(6) Violated in 0 structures by 0.00 A. Peak 807 from aliabs.peaks (2.07, 3.34, 39.24 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 35 + HB3 PHE 38 OK 100 100 100 100 3.8-4.6 592=100, 9777/2.6=95...(10) HG2 PRO 33 - HB3 PHE 38 far 0 60 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 808 from aliabs.peaks (7.87, 3.34, 39.24 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.8-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 809 from aliabs.peaks (4.17, 3.34, 39.24 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 810 from aliabs.peaks (2.77, 3.34, 39.24 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 38 + HB3 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB3 PHE 38 far 5 99 5 - 5.5-7.2 HB3 ASP 40 - HB3 PHE 38 far 0 95 0 - 7.4-7.9 HB3 TYR 119 - HB3 PHE 38 far 0 92 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 811 from aliabs.peaks (3.34, 3.34, 39.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HB3 PHE 38 OK 100 100 - 100 Peak 812 from aliabs.peaks (6.97, 3.34, 39.24 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.3 2.6=100 QE PHE 43 - HB3 PHE 38 far 0 97 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 813 from aliabs.peaks (6.29, 3.34, 39.24 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + HB3 PHE 38 OK 100 100 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 815 from aliabs.peaks (8.27, 3.34, 39.24 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + HB3 PHE 38 OK 100 100 100 100 3.9-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 817 from aliabs.peaks (3.20, 3.20, 57.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + HA LEU 39 OK 100 100 - 100 Peak 818 from aliabs.peaks (0.98, 3.20, 57.29 ppm; 6.20 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 29 + HA LEU 39 OK 96 100 100 96 5.3-5.7 11472/3.8=63, 839/3.0=43...(8) QD1 LEU 116 + HA LEU 39 OK 66 68 100 96 5.8-6.6 2.1/10692=91...(6) HG3 ARG 35 - HA LEU 39 far 9 89 10 - 6.5-9.4 QG2 VAL 63 - HA LEU 39 far 0 68 0 - 8.3-9.0 QG2 THR 51 - HA LEU 39 far 0 97 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 819 from aliabs.peaks (1.38, 3.20, 57.29 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 116 - HA LEU 39 far 10 65 15 - 6.9-8.3 HB2 ARG 35 - HA LEU 39 far 3 60 5 - 7.3-8.7 HG2 LYS 36 - HA LEU 39 far 0 68 0 - 8.0-10.0 HB2 LEU 69 - HA LEU 39 far 0 99 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 821 from aliabs.peaks (0.03, 3.20, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HA LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 822 from aliabs.peaks (0.70, 3.20, 57.29 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HA LEU 39 OK 100 100 100 100 1.8-2.2 3.9=100 QD2 LEU 66 + HA LEU 39 OK 77 98 85 92 4.2-6.1 8405/11436=30...(19) HB3 LEU 116 - HA LEU 39 far 0 73 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 830 from aliabs.peaks (0.98, 0.98, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 39 + HB2 LEU 39 OK 100 100 - 100 Peak 831 from aliabs.peaks (1.38, 0.98, 40.66 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HB2 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HB2 LEU 39 far 3 60 5 - 5.5-8.3 HG2 LYS 36 - HB2 LEU 39 far 0 68 0 - 5.9-9.4 HG LEU 116 - HB2 LEU 39 far 0 65 0 - 7.8-10.2 HB2 LEU 69 - HB2 LEU 39 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 832 from aliabs.peaks (1.77, 0.98, 40.66 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 90 100 90 100 5.1-8.0 ~10977=73, ~8111=70...(36) HG LEU 66 + HB2 LEU 39 OK 62 96 65 100 5.3-7.9 ~11496=76, ~11497=72...(26) Violated in 0 structures by 0.00 A. Peak 833 from aliabs.peaks (0.03, 0.98, 40.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 834 from aliabs.peaks (0.70, 0.98, 40.66 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 66 + HB2 LEU 39 OK 73 98 75 100 4.0-6.1 ~11496=41, ~11497=39...(32) HB3 LEU 116 - HB2 LEU 39 far 0 73 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 839 from aliabs.peaks (0.98, 1.38, 40.66 ppm; 5.05 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + HB3 LEU 39 OK 95 100 100 95 4.6-4.9 ~11064=48, 11472/3.2=44...(12) HG3 ARG 35 - HB3 LEU 39 far 13 89 15 - 4.4-9.0 QD1 LEU 116 - HB3 LEU 39 far 0 68 0 - 6.7-8.6 QG2 VAL 63 - HB3 LEU 39 far 0 68 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 840 from aliabs.peaks (1.38, 1.38, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 39 + HB3 LEU 39 OK 100 100 - 100 Peak 841 from aliabs.peaks (1.77, 1.38, 40.66 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 39 OK 85 100 85 100 4.9-8.2 ~10977=73, ~8111=70...(34) HG LEU 66 + HB3 LEU 39 OK 48 96 50 100 6.1-7.8 ~11496=76, ~11497=72...(31) Violated in 0 structures by 0.00 A. Peak 842 from aliabs.peaks (0.03, 1.38, 40.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 843 from aliabs.peaks (0.70, 1.38, 40.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 98 98 100 100 4.0-6.7 ~11496=75, 10792/3.2=72...(30) HB3 LEU 116 - HB3 LEU 39 far 0 73 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 846 from aliabs.peaks (3.20, 1.77, 26.52 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 3.0-3.2 3.7=100 HA LEU 39 + HG LEU 66 OK 85 85 100 100 5.5-7.1 10692/11089=73...(16) HA VAL 73 + HG LEU 72 OK 60 60 100 100 6.2-6.4 ~6759=82, ~2156=82...(25) HG3 MET 46 - HG LEU 66 far 0 73 0 - 7.8-10.3 HA VAL 73 - HG LEU 95 far 0 68 0 - 9.2-9.5 HB3 TYR 117 - HG LEU 66 far 0 71 0 - 9.7-11.4 HD3 ARG 55 - HG LEU 66 far 0 85 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 847 from aliabs.peaks (0.98, 1.77, 26.52 ppm; 4.87 A): 6 out of 16 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 29 + HG LEU 39 OK 97 100 100 97 3.2-3.7 ~11064=55, 11472/2.1=44...(17) QD1 LEU 29 + HG LEU 66 OK 84 85 100 99 4.4-5.4 11442/6640=64...(12) QD1 LEU 116 + HG LEU 66 OK 51 51 100 100 4.0-5.2 2.1/11089=78...(25) HG3 ARG 35 + HG LEU 39 OK 48 89 55 99 3.5-6.6 ~8111=59, ~10977=39...(24) QG2 VAL 63 + HG LEU 66 OK 29 51 85 66 3.9-5.8 10570/11466=29...(5) HB2 LEU 39 - HG LEU 66 far 4 85 5 - 5.3-7.9 QD1 LEU 116 - HG LEU 39 far 0 68 0 - 6.2-7.2 QD1 LEU 29 - HG LEU 95 far 0 68 0 - 6.7-7.3 QD1 LEU 116 - HG LEU 95 far 0 39 0 - 7.5-8.1 QG2 VAL 63 - HG LEU 39 far 0 68 0 - 7.6-8.1 QG2 VAL 63 - HG LEU 95 far 0 39 0 - 8.0-8.6 QD1 LEU 116 - HG LEU 72 far 0 34 0 - 8.2-8.6 QG2 THR 51 - HG LEU 66 far 0 79 0 - 8.8-10.7 QD1 LEU 29 - HG LEU 72 far 0 60 0 - 8.8-9.8 HG3 ARG 35 - HG LEU 66 far 0 70 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 848 from aliabs.peaks (1.38, 1.77, 26.52 ppm; 6.80 A): 7 out of 13 assignments used, quality = 1.00: * HB3 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 69 + HG LEU 66 OK 82 82 100 100 5.2-6.1 ~8478=93, ~9890=68...(15) HB2 LEU 69 + HG LEU 95 OK 66 66 100 100 6.1-6.4 9073/2.1=100, ~9066=86...(27) HB2 ARG 35 + HG LEU 39 OK 60 60 100 100 4.4-5.9 ~8111=82, ~8100=73...(29) HG LEU 116 + HG LEU 66 OK 49 49 100 100 4.5-5.7 ~9393=99, ~9393=99...(23) HD3 LYS 76 + HG LEU 72 OK 45 49 100 94 4.4-7.3 ~8544=39, 8666/8981=24...(18) HB3 LEU 39 + HG LEU 66 OK 43 85 50 100 6.1-7.8 ~11496=76, ~11497=72...(31) HG2 LYS 36 - HG LEU 39 poor 17 68 25 - 6.9-8.5 HB2 LEU 69 - HG LEU 72 far 0 58 0 - 7.9-8.2 HB2 LEU 69 - HG LEU 39 far 0 99 0 - 8.2-8.6 HG LEU 116 - HG LEU 39 far 0 65 0 - 8.3-9.7 HB VAL 82 - HG LEU 72 far 0 50 0 - 9.3-9.6 HD3 LYS 76 - HG LEU 95 far 0 56 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 849 from aliabs.peaks (1.77, 1.77, 26.52 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 39 + HG LEU 39 OK 100 100 - 100 HG LEU 66 + HG LEU 66 OK 77 77 - 100 HG LEU 95 + HG LEU 95 OK 59 59 - 100 HG LEU 72 + HG LEU 72 OK 54 54 - 100 Peak 850 from aliabs.peaks (0.03, 1.77, 26.52 ppm; 5.91 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 39 + HG LEU 66 OK 85 85 100 100 4.7-5.3 ~11496=75...(32) QD1 LEU 39 - HG LEU 95 far 0 68 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 851 from aliabs.peaks (0.70, 1.77, 26.52 ppm; 4.66 A): 3 out of 11 assignments used, quality = 1.00: * QD2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 85 85 100 100 3.5-4.1 11496/2.9=77...(32) QD2 LEU 66 + HG LEU 66 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HG LEU 39 far 0 98 0 - 5.5-6.2 QD2 LEU 87 - HG LEU 72 far 0 49 0 - 6.4-8.2 HB3 LEU 116 - HG LEU 66 far 0 56 0 - 6.7-8.0 QD1 LEU 87 - HG LEU 72 far 0 31 0 - 7.3-8.1 QD2 LEU 66 - HG LEU 95 far 0 64 0 - 7.6-10.2 QD2 LEU 87 - HG LEU 95 far 0 56 0 - 8.8-11.1 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 9.0-9.7 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 853 from aliabs.peaks (8.27, 0.03, 26.33 ppm; 5.57 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.5-3.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 854 from aliabs.peaks (3.20, 0.03, 26.33 ppm; 5.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 HG3 MET 46 - QD1 LEU 39 far 0 92 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 855 from aliabs.peaks (0.98, 0.03, 26.33 ppm; 4.29 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 QD1 LEU 29 + QD1 LEU 39 OK 100 100 100 100 1.7-1.9 2.1/11064=63...(28) HG3 ARG 35 + QD1 LEU 39 OK 70 89 80 99 2.4-5.3 1.8/8111=67...(25) QG2 VAL 63 - QD1 LEU 39 far 10 68 15 - 4.8-5.2 QD1 LEU 116 - QD1 LEU 39 far 0 68 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 856 from aliabs.peaks (1.38, 0.03, 26.33 ppm; 4.97 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 HB2 ARG 35 + QD1 LEU 39 OK 60 60 100 100 3.6-5.0 2.9/8111=72, 3.0/8100=56...(32) HG2 LYS 36 - QD1 LEU 39 far 0 68 0 - 6.2-7.4 HB2 LEU 69 - QD1 LEU 39 far 0 99 0 - 6.7-7.3 HG LEU 116 - QD1 LEU 39 far 0 65 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 857 from aliabs.peaks (1.77, 0.03, 26.33 ppm; 4.25 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 + QD1 LEU 39 OK 89 100 90 99 2.5-5.1 2.9/8111=55...(30) HG LEU 66 + QD1 LEU 39 OK 29 96 30 100 4.7-5.3 11466/10574=50...(32) HG2 PRO 57 - QD1 LEU 39 far 0 65 0 - 8.8-10.1 HD3 LYS 34 - QD1 LEU 39 far 0 63 0 - 9.4-11.0 HG LEU 95 - QD1 LEU 39 far 0 93 0 - 9.4-10.0 HD2 LYS 34 - QD1 LEU 39 far 0 81 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 858 from aliabs.peaks (0.03, 0.03, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD1 LEU 39 OK 100 100 - 100 Peak 859 from aliabs.peaks (0.70, 0.03, 26.33 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 1.9-1.9 2.1=100 QD2 LEU 66 + QD1 LEU 39 OK 58 98 60 99 3.8-4.7 ~11496=28, ~11497=25...(38) HB3 LEU 116 - QD1 LEU 39 far 0 73 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 862 from aliabs.peaks (3.20, 0.70, 22.14 ppm; 4.31 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.8-2.2 3.9=100 HA VAL 73 + QD2 LEU 87 OK 42 73 75 77 3.9-7.3 11035/10055=30...(11) HG3 MET 46 - QD2 LEU 39 far 0 92 0 - 7.3-7.9 HD3 ARG 144 - QD2 LEU 87 far 0 68 0 - 9.3-19.8 HD2 ARG 144 - QD2 LEU 87 far 0 61 0 - 9.7-20.0 Violated in 0 structures by 0.00 A. Peak 863 from aliabs.peaks (0.98, 0.70, 22.14 ppm; 3.78 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 29 + QD2 LEU 39 OK 98 100 100 98 2.4-2.9 ~11064=33, 616/8121=28...(26) QD1 LEU 116 + QD2 LEU 39 OK 57 68 95 89 3.7-4.6 2.1/3897=25...(17) HG3 ARG 35 - QD2 LEU 39 far 0 89 0 - 4.5-7.2 QG2 VAL 63 - QD2 LEU 39 far 0 68 0 - 5.2-5.9 QD1 LEU 116 - QD2 LEU 87 far 0 42 0 - 8.4-11.3 QG2 THR 51 - QD2 LEU 39 far 0 97 0 - 8.5-9.2 HG12 ILE 136 - QD2 LEU 87 far 0 50 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 864 from aliabs.peaks (1.38, 0.70, 22.14 ppm; 4.67 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 HD3 LYS 76 + QD2 LEU 87 OK 60 60 100 100 3.5-5.2 8665/2.1=83, ~8662=67...(27) HB VAL 82 + QD2 LEU 87 OK 46 61 75 100 3.2-6.6 ~8882=69, ~8882=68...(37) HG LEU 116 - QD2 LEU 39 far 10 65 15 - 5.0-6.2 HB2 ARG 35 - QD2 LEU 39 far 3 60 5 - 5.1-6.7 HB2 LEU 69 - QD2 LEU 39 far 0 99 0 - 5.3-5.6 HG2 LYS 86 - QD2 LEU 87 far 0 63 0 - 5.8-6.6 HB2 ARG 109 - QD2 LEU 87 far 0 64 0 - 6.9-11.6 HG2 LYS 36 - QD2 LEU 39 far 0 68 0 - 7.8-9.0 HB2 LEU 69 - QD2 LEU 87 far 0 70 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 865 from aliabs.peaks (1.77, 0.70, 22.14 ppm; 4.05 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 66 + QD2 LEU 39 OK 96 96 100 100 3.5-4.1 2.9/11496=62...(32) HB3 ARG 35 - QD2 LEU 39 far 10 100 10 - 4.4-6.3 HD3 LYS 86 - QD2 LEU 87 far 0 38 0 - 5.5-7.2 HB ILE 83 - QD2 LEU 87 far 0 73 0 - 6.2-8.5 HG LEU 72 - QD2 LEU 87 far 0 67 0 - 6.4-8.2 HG2 PRO 57 - QD2 LEU 39 far 0 65 0 - 8.0-8.7 HG LEU 95 - QD2 LEU 87 far 0 63 0 - 8.8-11.1 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 9.2-9.4 HD3 LYS 34 - QD2 LEU 39 far 0 63 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 866 from aliabs.peaks (0.03, 0.70, 22.14 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.9-1.9 2.1=100 Violated in 0 structures by 0.00 A. Peak 867 from aliabs.peaks (0.70, 0.70, 22.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 39 + QD2 LEU 39 OK 100 100 - 100 QD2 LEU 87 + QD2 LEU 87 OK 60 60 - 100 Peak 868 from aliabs.peaks (8.57, 0.70, 22.14 ppm; 6.08 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 40 + QD2 LEU 39 OK 100 100 100 100 4.5-4.6 6282=100, 6279/3.2=99...(14) H LEU 72 - QD2 LEU 87 far 0 52 0 - 7.6-10.2 H MET 46 - QD2 LEU 39 far 0 63 0 - 8.0-8.6 H LEU 72 - QD2 LEU 39 far 0 81 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 869 from aliabs.peaks (8.57, 4.42, 57.18 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + HA ASP 40 OK 100 100 100 100 2.7-2.7 2.9=100 H MET 46 - HA ASP 40 far 0 63 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 870 from aliabs.peaks (4.42, 4.42, 57.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + HA ASP 40 OK 100 100 - 100 Peak 871 from aliabs.peaks (2.83, 4.42, 57.18 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 872 from aliabs.peaks (2.75, 4.42, 57.18 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 40 + HA ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 43 - HA ASP 40 far 0 99 0 - 4.8-5.5 HB2 ASP 41 - HA ASP 40 far 0 85 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 95 0 - 7.7-8.0 HB3 MET 46 - HA ASP 40 far 0 60 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 873 from aliabs.peaks (7.38, 4.42, 57.18 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HA ASP 40 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 875 from aliabs.peaks (2.69, 4.42, 57.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: * HB2 PHE 43 + HA ASP 40 OK 98 100 100 98 3.3-4.0 4.5/6340=68, 5.8/8138=47...(10) HB3 TYR 115 - HA ASP 40 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 876 from aliabs.peaks (2.74, 4.42, 57.18 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.99: HB3 ASP 40 + HA ASP 40 OK 99 99 100 100 3.0-3.0 3.0=100 * HB3 PHE 43 + HA ASP 40 OK 36 100 40 90 4.8-5.5 1.8/875=58, 4.5/6340=29...(10) HB2 ASP 41 - HA ASP 40 far 0 65 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 81 0 - 7.7-8.0 HB3 MET 46 - HA ASP 40 far 0 81 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 877 from aliabs.peaks (4.03, 2.83, 39.41 ppm; 4.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 100 100 100 100 3.6-4.1 757=100, 883/1.8=60...(10) HB2 SER 138 - HB2 ASN 139 far 0 43 0 - 5.2-6.1 HB3 SER 138 - HB2 ASN 139 far 0 45 0 - 5.2-6.0 HA LYS 114 - HB3 ASN 54 far 0 33 0 - 8.8-12.9 HA LYS 24 - HB2 ASP 40 far 0 68 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 879 from aliabs.peaks (4.42, 2.83, 39.41 ppm; 6.01 A): 2 out of 5 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HA ASN 84 + HB2 ASN 139 OK 61 79 80 97 5.9-6.8 10016/10026=75...(4) HB THR 18 - HB3 ASN 54 far 3 54 5 - 5.4-19.2 HA PRO 57 - HB3 ASN 54 far 0 55 0 - 8.3-11.4 HA PRO 33 - HB2 ASP 40 far 0 95 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 880 from aliabs.peaks (2.83, 2.83, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HB2 ASP 40 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 83 83 - 100 HB3 ASN 54 + HB3 ASN 54 OK 45 45 - 100 Peak 881 from aliabs.peaks (2.75, 2.83, 39.41 ppm; 2.90 A): 2 out of 12 assignments used, quality = 1.00: * HB3 ASP 40 + HB2 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 + HB3 ASN 54 OK 55 55 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB2 ASP 40 far 0 85 0 - 5.5-7.1 HE2 LYS 114 - HB3 ASN 54 far 0 54 0 - 5.6-11.7 HB3 ASP 137 - HB2 ASN 139 far 0 82 0 - 6.9-7.1 HB2 PHE 38 - HB2 ASP 40 far 0 95 0 - 7.1-7.5 HB3 ASP 16 - HB3 ASN 54 far 0 54 0 - 7.2-18.8 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 7.2-8.0 HB3 PHE 43 - HB3 ASN 54 far 0 55 0 - 7.3-9.6 HB2 ASN 84 - HB2 ASN 139 far 0 43 0 - 8.5-9.5 HB3 MET 46 - HB3 ASN 54 far 0 28 0 - 9.6-11.7 HG3 MET 113 - HB2 ASN 139 far 0 82 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 883 from aliabs.peaks (4.03, 2.75, 39.41 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.6-3.0 877/1.8=100, 6289/4.4=83...(11) HA GLU 37 + HB2 PHE 38 OK 80 80 100 100 5.6-5.7 ~6231=84, ~8106=72...(9) HD2 PRO 33 - HB2 PHE 38 far 0 45 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 884 from aliabs.peaks (8.57, 2.75, 39.41 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.6-2.9 3.3=100 H ASP 40 + HB2 PHE 38 OK 80 80 100 100 5.2-5.5 6269/4.4=97, 6250/3.2=95...(13) H MET 46 - HB3 ASP 40 far 0 63 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 885 from aliabs.peaks (4.42, 2.75, 39.41 ppm; 5.43 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 40 + HB3 ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 18 - HB2 ASN 54 far 4 81 5 - 4.4-18.2 HA ASP 40 - HB2 PHE 38 far 0 80 0 - 7.7-8.0 HA PRO 33 - HB2 PHE 38 far 0 71 0 - 7.9-8.3 HA PRO 57 - HB2 ASN 54 far 0 82 0 - 8.9-11.9 HA PRO 33 - HB3 ASP 40 far 0 95 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 886 from aliabs.peaks (2.83, 2.75, 39.41 ppm; 2.94 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASP 40 + HB3 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 54 + HB2 ASN 54 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ASP 41 - HB3 ASP 40 far 0 63 0 - 4.6-5.7 HB3 ASP 41 - HB2 PHE 38 far 0 43 0 - 6.0-7.8 HB2 ASP 40 - HB2 PHE 38 far 0 80 0 - 7.1-7.5 HE3 LYS 114 - HB2 ASN 54 far 0 84 0 - 7.6-12.5 Violated in 0 structures by 0.00 A. Peak 887 from aliabs.peaks (2.75, 2.75, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 40 + HB3 ASP 40 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 82 82 - 100 HB2 PHE 38 + HB2 PHE 38 OK 71 71 - 100 Peak 889 from aliabs.peaks (7.38, 4.47, 57.45 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HA ASP 41 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 890 from aliabs.peaks (4.47, 4.47, 57.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HA ASP 41 OK 100 100 - 100 HA SER 103 + HA SER 103 OK 81 81 - 100 Peak 891 from aliabs.peaks (2.77, 4.47, 57.45 ppm; 4.21 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ASP 41 + HA ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 40 + HA ASP 41 OK 68 85 100 81 4.0-4.3 6296/2.9=32, ~6293=30...(7) HB3 ASP 41 + HA ASP 41 OK 68 68 100 100 2.5-3.0 3.0=100 HB3 PHE 43 - HA ASP 41 far 0 65 0 - 6.9-7.2 HB2 PHE 38 - HA ASP 41 far 0 99 0 - 8.4-8.5 HG3 GLN 111 - HA SER 103 far 0 73 0 - 9.2-12.3 HB3 TYR 119 - HA ASP 41 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 892 from aliabs.peaks (2.80, 4.47, 57.45 ppm; 4.19 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 68 68 100 100 2.5-3.0 3.0=100 HB2 ASP 40 - HA ASP 41 far 0 63 0 - 5.5-5.6 HB3 ASN 139 - HA SER 103 far 0 80 0 - 8.6-10.1 HG3 GLN 111 - HA SER 103 far 0 71 0 - 9.2-12.3 HB2 ASN 139 - HA SER 103 far 0 42 0 - 9.6-11.0 HB3 TYR 119 - HA ASP 41 far 0 89 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 893 from aliabs.peaks (8.64, 4.47, 57.45 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA ASP 41 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 895 from aliabs.peaks (4.16, 4.47, 57.45 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 44 + HA ASP 41 OK 95 100 100 95 3.8-4.4 3.9/894=55, ~10730=25...(16) * HB2 SER 44 + HA ASP 41 OK 92 100 100 92 2.2-2.8 3.9/894=55, 10730/2.9=33...(10) HA PHE 38 - HA ASP 41 far 0 98 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 896 from aliabs.peaks (4.16, 4.47, 57.45 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 44 + HA ASP 41 OK 95 100 100 95 3.8-4.4 3.9/894=55, ~10730=25...(16) HB2 SER 44 + HA ASP 41 OK 92 100 100 92 2.2-2.8 3.9/894=55, 10730/2.9=33...(10) HA PHE 38 - HA ASP 41 far 0 97 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 897 from aliabs.peaks (4.17, 2.77, 41.76 ppm; 4.85 A): 4 out of 8 assignments used, quality = 1.00: HB2 SER 44 + HB2 ASP 41 OK 95 98 100 97 4.4-5.4 895/3.0=39, 10730/3.8=35...(17) * HA PHE 38 + HB2 ASP 41 OK 94 100 100 94 3.2-4.9 795/3.8=65, 796=64...(5) HA LYS 76 + HE3 LYS 76 OK 80 80 100 100 2.9-4.9 2296/3.0=87, 2307/3.0=81...(25) HA LYS 76 + HE2 LYS 76 OK 64 64 100 100 4.2-5.0 2296/3.0=87, 2307/3.0=81...(25) HA TRP 88 - HE2 LYS 76 far 0 57 0 - 5.6-8.0 HA TRP 88 - HE3 LYS 76 far 0 72 0 - 5.8-7.9 HB3 SER 44 - HB2 ASP 41 far 0 97 0 - 6.0-7.1 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 898 from aliabs.peaks (7.38, 2.77, 41.76 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.4-3.6 3.8=100 H LYS 114 + HE2 LYS 114 OK 92 92 100 100 3.6-5.8 3776/3.7=98, 7406/3.7=98...(21) H GLY 77 + HE3 LYS 76 OK 71 72 100 98 5.9-7.4 6820/7.4=56, 3.6/2247=44...(10) H GLY 77 + HE2 LYS 76 OK 53 57 95 98 6.9-7.5 6820/7.4=56, 3.6/2247=44...(10) Violated in 0 structures by 0.00 A. Peak 899 from aliabs.peaks (4.47, 2.77, 41.76 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HA SER 44 - HB2 ASP 41 far 0 100 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 900 from aliabs.peaks (2.77, 2.77, 41.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 41 + HB2 ASP 41 OK 100 100 - 100 HE2 LYS 114 + HE2 LYS 114 OK 90 90 - 100 HE3 LYS 76 + HE3 LYS 76 OK 83 83 - 100 HE2 LYS 76 + HE2 LYS 76 OK 60 60 - 100 Peak 901 from aliabs.peaks (2.80, 2.77, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB2 ASP 41 + HB2 ASP 41 OK 68 68 - 100 Reference assignment not found: HB3 ASP 41 - HB2 ASP 41 Peak 902 from aliabs.peaks (8.64, 2.77, 41.76 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + HB2 ASP 41 OK 100 100 100 100 2.6-3.9 4.5=100 H LEU 69 - HE3 LYS 76 far 0 88 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 903 from aliabs.peaks (4.17, 2.80, 41.76 ppm; 4.96 A increased from 4.67 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 44 + HB3 ASP 41 OK 96 98 100 98 4.1-5.4 896/3.0=40, 10730/3.8=37...(17) * HA PHE 38 + HB3 ASP 41 OK 95 100 100 95 3.3-5.0 795/3.8=67, 796/1.8=58...(5) HB3 SER 44 - HB3 ASP 41 far 10 97 10 - 5.4-7.0 HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 904 from aliabs.peaks (7.38, 2.80, 41.76 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.4-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 905 from aliabs.peaks (4.47, 2.80, 41.76 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 100 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 906 from aliabs.peaks (2.77, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB3 ASP 41 + HB3 ASP 41 OK 68 68 - 100 Reference assignment not found: HB2 ASP 41 - HB3 ASP 41 Peak 907 from aliabs.peaks (2.80, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 41 + HB3 ASP 41 OK 100 100 - 100 Peak 908 from aliabs.peaks (8.64, 2.80, 41.76 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HB3 ASP 41 OK 100 100 100 100 2.6-3.7 4.5=100 Violated in 0 structures by 0.00 A. Peak 909 from aliabs.peaks (8.64, 3.47, 57.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA LEU 42 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 910 from aliabs.peaks (3.47, 3.47, 57.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 42 + HA LEU 42 OK 100 100 - 100 Peak 912 from aliabs.peaks (0.87, 3.47, 57.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HA LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 913 from aliabs.peaks (0.82, 3.47, 57.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HA LEU 42 OK 100 100 100 100 3.0-3.3 3.7=100 QG2 THR 74 - HA LEU 42 far 0 68 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 914 from aliabs.peaks (0.55, 3.47, 57.80 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 915 from aliabs.peaks (0.35, 3.47, 57.80 ppm; 5.56 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HA LEU 42 OK 100 100 100 100 4.0-4.1 3.8=100 HG2 LYS 123 - HA LEU 42 far 5 97 5 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 918 from aliabs.peaks (3.53, 3.47, 57.80 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: * HB2 PHE 45 + HA LEU 42 OK 97 100 100 97 2.5-3.0 1022=52, 2.4/10746=52...(9) Violated in 0 structures by 0.00 A. Peak 919 from aliabs.peaks (3.45, 3.47, 57.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HA LEU 42 + HA LEU 42 OK 83 83 - 100 Reference assignment not found: HB3 PHE 45 - HA LEU 42 Peak 923 from aliabs.peaks (-0.19, -0.19, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB2 LEU 42 OK 100 100 - 100 Peak 924 from aliabs.peaks (0.87, -0.19, 40.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 56 - HB2 LEU 42 far 0 81 0 - 9.5-10.6 QD1 LEU 64 - HB2 LEU 42 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 925 from aliabs.peaks (0.82, -0.19, 40.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HB2 LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 THR 74 - HB2 LEU 42 far 0 68 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 926 from aliabs.peaks (0.55, -0.19, 40.39 ppm; 6.03 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.2-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 927 from aliabs.peaks (0.35, -0.19, 40.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.6-2.7 3.1=100 HG2 LYS 123 - HB2 LEU 42 lone 1 97 60 2 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 932 from aliabs.peaks (-0.19, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 933 from aliabs.peaks (0.87, 0.87, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HB3 LEU 42 OK 100 100 - 100 Peak 934 from aliabs.peaks (0.82, 0.87, 40.39 ppm; 2.66 A increased from 2.50 A): 1 out of 2 assignments used, quality = 0.87: * HG LEU 42 + HB3 LEU 42 OK 87 100 100 87 2.6-2.7 3.0=71, 6314/3.8=17...(8) QG2 THR 74 - HB3 LEU 42 far 0 68 0 - 9.5-10.3 Violated in 1 structures by 0.00 A. Peak 935 from aliabs.peaks (0.55, 0.87, 40.39 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB3 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 936 from aliabs.peaks (0.35, 0.87, 40.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.0-2.2 3.1=100 HG2 LYS 123 - HB3 LEU 42 far 0 97 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 938 from aliabs.peaks (8.64, 0.82, 26.83 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 4.2-4.4 6314=100, 3.8/934=81...(9) H LEU 69 + QD1 LEU 95 OK 98 98 100 100 3.7-4.1 8466/2.1=95, 2.9/9066=72...(15) Violated in 0 structures by 0.00 A. Peak 941 from aliabs.peaks (0.87, 0.82, 26.83 ppm; 2.50 A): 4 out of 9 assignments used, quality = 0.99: * HB3 LEU 42 + HG LEU 42 OK 92 100 100 92 2.6-2.7 934=83, 3.8/6314=14...(7) QD2 LEU 97 + QD1 LEU 95 OK 71 85 100 84 1.9-2.6 3.1/10096=20...(25) QD1 LEU 97 + QD1 LEU 95 OK 55 66 100 84 1.7-2.1 3.2/10096=20...(27) QD1 LEU 64 + QD1 LEU 95 OK 24 99 100 24 1.8-2.0 3.9/10093=6, 1852/9074=5...(7) QD1 ILE 101 - QD1 LEU 95 far 0 69 0 - 4.5-5.0 QG2 ILE 56 - QD1 LEU 95 far 0 78 0 - 5.8-6.4 QG2 ILE 101 - QD1 LEU 95 far 0 74 0 - 6.4-6.8 QG2 ILE 56 - HG LEU 42 far 0 81 0 - 8.4-9.3 QD1 LEU 64 - HG LEU 42 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 942 from aliabs.peaks (0.82, 0.82, 26.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HG LEU 42 OK 100 100 - 100 QD1 LEU 95 + QD1 LEU 95 OK 99 99 - 100 Peak 943 from aliabs.peaks (0.55, 0.82, 26.83 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 - QD1 LEU 95 far 0 98 0 - 7.3-7.7 QG2 ILE 58 - QD1 LEU 95 far 0 78 0 - 7.4-7.7 QD1 LEU 42 - QD1 LEU 95 far 0 99 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 944 from aliabs.peaks (0.35, 0.82, 26.83 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 91 - QD1 LEU 95 far 0 98 0 - 5.5-5.8 QD2 LEU 42 - QD1 LEU 95 far 0 99 0 - 7.9-8.4 HG2 LYS 123 - HG LEU 42 far 0 97 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 946 from aliabs.peaks (8.64, 0.55, 22.76 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + QD1 LEU 42 OK 100 100 100 100 4.1-4.4 4.4=100 H LEU 69 - QD1 LEU 42 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 947 from aliabs.peaks (3.47, 0.55, 22.76 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.3-2.7 947=100, 3.6/6329=36...(16) HB3 PHE 45 - QD1 LEU 42 far 0 83 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 948 from aliabs.peaks (-0.19, 0.55, 22.76 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.2-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 949 from aliabs.peaks (0.87, 0.55, 22.76 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + QD1 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 64 - QD1 LEU 42 far 0 100 0 - 7.5-8.1 QG2 ILE 56 - QD1 LEU 42 far 0 81 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 950 from aliabs.peaks (0.82, 0.55, 22.76 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 - QD1 LEU 42 far 0 68 0 - 6.5-6.9 QD1 LEU 79 - QD1 LEU 42 far 0 65 0 - 7.9-8.7 QD2 LEU 95 - QD1 LEU 42 far 0 60 0 - 8.8-9.2 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.2-9.6 QD2 LEU 126 - QD1 LEU 42 far 0 85 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 951 from aliabs.peaks (0.55, 0.55, 22.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD1 LEU 42 OK 100 100 - 100 Peak 952 from aliabs.peaks (0.35, 0.55, 22.76 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 123 - QD1 LEU 42 far 0 97 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 955 from aliabs.peaks (3.47, 0.35, 25.42 ppm; 5.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + QD2 LEU 42 OK 100 100 100 100 4.0-4.1 3.8=100 HB3 PHE 45 - QD2 LEU 42 far 0 83 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 956 from aliabs.peaks (-0.19, 0.35, 25.42 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.6-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 957 from aliabs.peaks (0.87, 0.35, 25.42 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.0-2.2 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 0 81 0 - 5.9-6.7 QD1 LEU 64 - QD2 LEU 42 far 0 100 0 - 6.1-6.6 QD1 LEU 97 - QD2 LEU 42 far 0 68 0 - 9.2-10.1 QD2 LEU 97 - QD2 LEU 42 far 0 87 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 958 from aliabs.peaks (0.82, 0.35, 25.42 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 - QD2 LEU 42 far 0 68 0 - 7.1-7.6 QD2 LEU 95 - QD2 LEU 42 far 0 60 0 - 7.5-8.0 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 7.9-8.4 QD1 LEU 79 - QD2 LEU 42 far 0 65 0 - 8.2-8.9 QD2 LEU 97 - QD2 LEU 42 far 0 71 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 959 from aliabs.peaks (0.55, 0.35, 25.42 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 ILE 58 - QD2 LEU 42 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 960 from aliabs.peaks (0.35, 0.35, 25.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD2 LEU 42 OK 100 100 - 100 Peak 963 from aliabs.peaks (4.20, 4.20, 61.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HA PHE 43 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 65 65 - 100 HA PHE 45 + HA PHE 45 OK 41 41 - 100 Peak 964 from aliabs.peaks (2.69, 4.20, 61.03 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 43 + HA PHE 43 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 TYR 115 + HA PHE 43 OK 76 100 90 84 5.2-8.1 5569/3.1=35...(8) HB2 PHE 43 - HA PHE 45 far 0 57 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 965 from aliabs.peaks (2.74, 4.20, 61.03 ppm; 5.44 A): 3 out of 10 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 MET 46 + HA PHE 43 OK 81 81 100 100 3.8-4.9 1.8/971=91, 4.2/10486=66...(15) HB3 MET 46 + HA PHE 45 OK 29 39 80 94 5.7-6.6 ~8172=45, ~10682=43...(9) HB2 ASP 41 - HA PHE 45 far 0 30 0 - 6.2-8.3 HB2 ASP 41 - HA PHE 43 far 0 65 0 - 7.7-8.6 HB3 PHE 43 - HA PHE 45 far 0 57 0 - 7.9-8.2 HB3 ASP 40 - HA PHE 43 far 0 99 0 - 8.2-8.6 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 8.5-10.9 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.9-10.6 HB3 ASP 13 - HA ILE 101 far 0 49 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 971 from aliabs.peaks (2.19, 4.20, 61.03 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.99: * HB2 MET 46 + HA PHE 43 OK 99 100 100 99 3.9-4.8 1084/10486=63...(15) HB2 MET 46 - HA PHE 45 far 0 57 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 972 from aliabs.peaks (2.72, 4.20, 61.03 ppm; 5.40 A): 3 out of 8 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 3.8-4.9 1.8/971=91...(15) HB3 PHE 43 + HA PHE 43 OK 81 81 100 100 2.3-2.4 3.0=100 HB3 MET 46 + HA PHE 45 OK 37 57 70 93 5.7-6.6 ~8172=44, ~10682=42...(9) HB3 PHE 43 - HA PHE 45 far 0 39 0 - 7.9-8.2 HB3 ASP 40 - HA PHE 43 far 0 60 0 - 8.2-8.6 HB2 ASN 54 - HA PHE 43 far 0 83 0 - 8.5-10.9 HB3 ASP 40 - HA PHE 45 far 0 27 0 - 9.9-10.6 HB3 ASP 13 - HA ILE 101 far 0 76 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 976 from aliabs.peaks (2.69, 2.69, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 43 + HB2 PHE 43 OK 100 100 - 100 Peak 977 from aliabs.peaks (2.74, 2.69, 36.36 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 43 + HB2 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 40 - HB2 PHE 43 far 0 99 0 - 6.0-6.7 HB3 MET 46 - HB2 PHE 43 far 0 81 0 - 6.6-7.8 HB2 ASP 41 - HB2 PHE 43 far 0 65 0 - 7.1-7.6 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 8.4-12.2 HB2 PHE 38 - HB2 PHE 43 far 0 81 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 984 from aliabs.peaks (4.20, 2.74, 36.36 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 43 + HB3 PHE 43 OK 100 100 100 100 2.3-2.4 3.0=100 HA LYS 93 + HB2 ASN 96 OK 49 50 100 98 6.0-6.4 9085/3.0=85...(4) HA LEU 64 - HB2 ASN 96 poor 18 61 30 - 5.8-8.1 HA PHE 45 - HB3 PHE 43 far 0 83 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 985 from aliabs.peaks (2.69, 2.74, 36.36 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + HB3 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB3 PHE 43 far 0 100 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 986 from aliabs.peaks (2.74, 2.74, 36.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 43 + HB3 PHE 43 OK 100 100 - 100 HB2 ASN 96 + HB2 ASN 96 OK 80 80 - 100 Peak 992 from aliabs.peaks (4.46, 4.46, 61.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 993 from aliabs.peaks (4.16, 4.46, 61.36 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 994 from aliabs.peaks (4.16, 4.46, 61.36 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 997 from aliabs.peaks (2.36, 4.46, 61.36 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 100 100 100 100 3.6-4.2 1099=96, 1.8/1109=73...(13) HB3 GLN 47 + HA SER 44 OK 78 78 100 100 2.1-2.8 1.8/1099=78, 4.0/6395=63...(12) Violated in 0 structures by 0.00 A. Peak 998 from aliabs.peaks (2.33, 4.46, 61.36 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA SER 44 OK 100 100 100 100 2.1-2.8 1109=83, 1.8/1099=77...(13) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 3.6-4.2 1.8/1109=72, 1099=65...(12) Violated in 0 structures by 0.00 A. Peak 999 from aliabs.peaks (4.47, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 * HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.2-2.8 895=41, 894/3.9=39...(8) HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.8-4.4 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1001 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.2-2.8 895=41, 894/3.9=39...(8) HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.8-4.4 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1002 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Peak 1003 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Reference assignment not found: HB3 SER 44 - HB2 SER 44 Peak 1005 from aliabs.peaks (4.47, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.2-2.8 895=41, 894/3.9=39...(8) * HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.8-4.4 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1007 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.6 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.2-2.8 895=40, 894/3.9=39...(8) HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.8-4.4 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1008 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB2 SER 44 - HB3 SER 44 Peak 1009 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1011 from aliabs.peaks (8.80, 4.22, 60.96 ppm; 5.99 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HA PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 45 + HA PHE 43 OK 56 57 100 99 4.0-4.8 6359/2.8=83, 917/4.9=60...(9) Violated in 0 structures by 0.00 A. Peak 1012 from aliabs.peaks (4.22, 4.22, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 45 + HA PHE 45 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 41 41 - 100 Peak 1013 from aliabs.peaks (3.53, 4.22, 60.96 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 45 + HA PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PHE 45 - HA PHE 43 far 0 57 0 - 4.9-5.7 HD3 PRO 52 - HA PHE 43 far 0 48 0 - 7.6-8.5 HD3 PRO 52 - HA PHE 45 far 0 93 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1014 from aliabs.peaks (3.45, 4.22, 60.96 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.2-2.3 3.0=100 HA LEU 42 + HA PHE 43 OK 32 41 80 98 4.7-4.8 4.9=64, ~6324=33...(13) HD2 PRO 98 - HA ILE 101 far 0 60 0 - 5.0-5.5 HA LEU 42 - HA PHE 45 far 0 83 0 - 5.3-5.8 HB3 PHE 45 - HA PHE 43 far 0 57 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 1015 from aliabs.peaks (7.22, 4.22, 60.96 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 45 + HA PHE 45 OK 100 100 100 100 2.4-3.3 3.1=100 QD PHE 45 - HA PHE 43 far 0 57 0 - 4.6-5.9 Violated in 0 structures by 0.00 A. Peak 1018 from aliabs.peaks (8.55, 4.22, 60.96 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HA PHE 45 OK 100 100 100 100 3.5-3.6 3.6=100 H MET 46 + HA PHE 43 OK 57 57 100 100 3.4-4.0 6355/3.6=67, 5.1/9187=47...(19) H ASP 40 - HA PHE 43 far 0 29 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1020 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 4.36 A increased from 3.87 A): 2 out of 4 assignments used, quality = 0.98: HB3 LYS 48 + HA PHE 45 OK 98 99 100 98 3.1-4.5 1148=58, 2.9/10469=54...(12) * HB2 LYS 48 + HA PHE 45 OK 29 100 30 98 4.7-5.8 2.9/10469=54...(11) HB3 LYS 48 - HA PHE 43 far 0 55 0 - 8.2-8.8 HB2 LYS 48 - HA PHE 43 far 0 57 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1021 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.98: * HB3 LYS 48 + HA PHE 45 OK 96 100 100 96 3.1-4.5 1148=57, 2.9/10469=43...(11) HB ILE 101 + HA ILE 101 OK 57 57 100 100 3.0-3.0 3.0=100 HB2 LYS 48 - HA PHE 45 far 0 99 0 - 4.7-5.8 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 8.2-8.8 HB3 ARG 89 - HA ILE 101 far 0 68 0 - 9.7-10.9 HB2 LYS 48 - HA PHE 43 far 0 55 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1022 from aliabs.peaks (3.47, 3.53, 38.81 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + HB2 PHE 45 OK 100 100 100 100 2.5-3.0 918=100, 10746/2.4=54...(9) HB3 PHE 45 + HB2 PHE 45 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1024 from aliabs.peaks (4.22, 3.53, 38.81 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 43 + HB2 PHE 45 OK 58 83 75 94 4.9-5.7 4.9/918=56, 3.6/11210=41...(7) Violated in 0 structures by 0.00 A. Peak 1025 from aliabs.peaks (3.53, 3.53, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB2 PHE 45 OK 100 100 - 100 Peak 1026 from aliabs.peaks (3.45, 3.53, 38.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 45 + HB2 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 + HB2 PHE 45 OK 83 83 100 100 2.5-3.0 918=75, 10746/2.4=71...(9) Violated in 0 structures by 0.00 A. Peak 1027 from aliabs.peaks (7.22, 3.53, 38.81 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.3-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 1031 from aliabs.peaks (3.47, 3.45, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HB3 PHE 45 + HB3 PHE 45 OK 83 83 - 100 Reference assignment not found: HA LEU 42 - HB3 PHE 45 Peak 1033 from aliabs.peaks (4.22, 3.45, 38.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.2-2.3 3.0=100 HA PHE 43 + HB3 PHE 45 OK 78 83 100 94 6.5-7.3 4580/2.4=41, 6365/3.5=41...(7) Violated in 0 structures by 0.00 A. Peak 1034 from aliabs.peaks (3.53, 3.45, 38.81 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB3 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1035 from aliabs.peaks (3.45, 3.45, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 45 + HB3 PHE 45 OK 100 100 - 100 Peak 1036 from aliabs.peaks (7.22, 3.45, 38.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1040 from aliabs.peaks (8.55, 3.91, 56.95 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H MET 46 + HA MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1041 from aliabs.peaks (3.91, 3.91, 56.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HA MET 46 OK 100 100 - 100 Peak 1042 from aliabs.peaks (2.19, 3.91, 56.95 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HA MET 46 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1043 from aliabs.peaks (2.72, 3.91, 56.95 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 46 + HA MET 46 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 PHE 43 - HA MET 46 far 0 81 0 - 7.5-8.0 HB3 CYS 121 - HA MET 46 far 0 92 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1044 from aliabs.peaks (2.40, 3.91, 56.95 ppm; 4.78 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 3.6-3.9 4.1=100 QE MET 46 + HA MET 46 OK 78 78 100 100 3.8-4.3 5.2=76, 1084/3.0=59...(15) HB3 PRO 118 - HA MET 46 poor 18 92 20 - 5.1-6.3 HG3 GLN 47 - HA MET 46 far 0 71 0 - 5.5-6.4 HG2 GLN 47 - HA MET 46 far 0 71 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 1045 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 46 + HA MET 46 OK 100 100 100 100 3.6-3.8 4.1=100 HB3 TYR 117 - HA MET 46 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1046 from aliabs.peaks (2.42, 3.91, 56.95 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 3.8-4.3 1083=100, 1084/3.0=87...(15) HG2 MET 46 + HA MET 46 OK 78 78 100 100 3.6-3.9 4.1=100 HB3 PRO 118 - HA MET 46 poor 15 99 25 61 5.1-6.3 2.3/11504=28...(7) HG3 GLN 47 - HA MET 46 far 0 100 0 - 5.5-6.4 HG2 GLN 47 - HA MET 46 far 0 100 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 1050 from aliabs.peaks (3.91, 2.19, 31.74 ppm; 6.04 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 46 + HB2 MET 46 OK 100 100 100 100 2.4-2.6 3.0=100 HA TYR 112 - HB3 PRO 57 far 0 87 0 - 7.2-8.7 HA TYR 112 - HB2 MET 46 far 0 89 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 1051 from aliabs.peaks (2.19, 2.19, 31.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 Peak 1052 from aliabs.peaks (2.72, 2.19, 31.74 ppm; 6.15 A): 2 out of 7 assignments used, quality = 1.00: * HB3 MET 46 + HB2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 43 + HB2 MET 46 OK 68 81 85 100 6.2-6.8 3.0/971=90, ~9187=58...(18) HB3 ASP 16 - HB3 PRO 57 far 0 84 0 - 9.0-16.6 HG3 MET 113 - HB3 PRO 57 far 0 72 0 - 9.2-13.4 HB2 ASN 54 - HB2 MET 46 far 0 83 0 - 9.3-12.4 HB2 ASN 54 - HB3 PRO 57 far 0 82 0 - 9.4-12.2 HB3 TYR 70 - HB2 MET 46 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1053 from aliabs.peaks (2.40, 2.19, 31.74 ppm; 4.67 A): 2 out of 8 assignments used, quality = 1.00: * HG2 MET 46 + HB2 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 + HB2 MET 46 OK 78 78 100 100 1.9-2.5 4.2=100 HG2 MET 59 - HB3 PRO 57 far 5 100 5 - 5.2-8.4 HG3 MET 59 - HB3 PRO 57 far 0 100 0 - 5.7-8.7 HB3 PRO 118 - HB2 MET 46 far 0 92 0 - 5.9-7.4 HG3 GLN 47 - HB2 MET 46 far 0 71 0 - 6.5-7.5 HG2 GLN 47 - HB2 MET 46 far 0 71 0 - 7.3-8.1 QE MET 46 - HB3 PRO 57 far 0 77 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1055 from aliabs.peaks (2.42, 2.19, 31.74 ppm; 4.64 A): 2 out of 8 assignments used, quality = 1.00: * QE MET 46 + HB2 MET 46 OK 100 100 100 100 1.9-2.5 4.2=100 HG2 MET 46 + HB2 MET 46 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 MET 59 - HB3 PRO 57 far 4 72 5 - 5.2-8.4 HG3 MET 59 - HB3 PRO 57 far 0 79 0 - 5.7-8.7 HB3 PRO 118 - HB2 MET 46 far 0 99 0 - 5.9-7.4 HG3 GLN 47 - HB2 MET 46 far 0 100 0 - 6.5-7.5 HG2 GLN 47 - HB2 MET 46 far 0 100 0 - 7.3-8.1 QE MET 46 - HB3 PRO 57 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1060 from aliabs.peaks (2.19, 2.72, 31.74 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1061 from aliabs.peaks (2.72, 2.72, 31.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 46 + HB3 MET 46 OK 100 100 - 100 Peak 1062 from aliabs.peaks (2.40, 2.72, 31.74 ppm; 5.39 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HB3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 + HB3 MET 46 OK 78 78 100 100 1.8-2.9 4.2=100 HB3 PRO 118 - HB3 MET 46 poor 18 92 35 57 5.2-7.1 ~11504=21, ~2213=15...(9) HG3 GLN 47 - HB3 MET 46 far 0 71 0 - 6.7-7.6 HG2 GLN 47 - HB3 MET 46 far 0 71 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 1064 from aliabs.peaks (2.42, 2.72, 31.74 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-2.9 4.2=100 HG2 MET 46 + HB3 MET 46 OK 78 78 100 100 2.4-3.0 3.0=100 HB3 PRO 118 - HB3 MET 46 far 15 99 15 - 5.2-7.1 HG3 GLN 47 - HB3 MET 46 far 0 100 0 - 6.7-7.6 HG2 GLN 47 - HB3 MET 46 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 1070 from aliabs.peaks (2.40, 2.40, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 46 + HG2 MET 46 OK 100 100 - 100 Peak 1071 from aliabs.peaks (3.21, 2.40, 34.70 ppm; 5.72 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 46 + HG2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 39 - HG2 MET 46 far 0 92 0 - 8.5-9.4 HB3 TYR 117 - HG2 MET 46 far 0 100 0 - 9.2-10.8 HD3 ARG 55 - HG2 MET 46 far 0 87 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1072 from aliabs.peaks (2.42, 2.40, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HG2 MET 46 + HG2 MET 46 OK 78 78 - 100 Reference assignment not found: QE MET 46 - HG2 MET 46 Peak 1075 from aliabs.peaks (3.91, 3.21, 34.70 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HG3 MET 46 OK 100 100 100 100 3.6-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 1076 from aliabs.peaks (2.19, 3.21, 34.70 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HG3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1077 from aliabs.peaks (2.72, 3.21, 34.70 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 81 81 100 100 3.8-4.5 ~9187=81, ~971=69...(18) HB2 ASN 54 - HG3 MET 46 far 0 83 0 - 9.3-11.6 HB3 ASP 40 - HG3 MET 46 far 0 60 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1078 from aliabs.peaks (2.40, 3.21, 34.70 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HG3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HG3 MET 46 OK 78 78 100 100 3.3-3.4 3.3=100 HG3 GLN 47 - HG3 MET 46 far 0 71 0 - 5.3-6.4 HG2 GLN 47 - HG3 MET 46 far 0 71 0 - 5.5-7.2 HB3 PRO 118 - HG3 MET 46 far 0 92 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1079 from aliabs.peaks (3.21, 3.21, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 46 + HG3 MET 46 OK 100 100 - 100 Peak 1080 from aliabs.peaks (2.42, 3.21, 34.70 ppm; 5.64 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 3.3-3.4 3.3=100 HG2 MET 46 + HG3 MET 46 OK 78 78 100 100 1.8-1.8 1.8=100 HG3 GLN 47 + HG3 MET 46 OK 69 100 95 72 5.3-6.4 4.9/6403=42, ~1115=12...(9) HG2 GLN 47 - HG3 MET 46 far 15 100 15 - 5.5-7.2 HB3 PRO 118 - HG3 MET 46 far 0 99 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1082 from aliabs.peaks (8.55, 2.42, 18.74 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 4.3-4.6 2.9/1083=76, 9795/3.3=75...(16) H ASP 40 - QE MET 46 far 0 63 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1083 from aliabs.peaks (3.91, 2.42, 18.74 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 3.8-4.3 3.0/1084=72, 3.0/1085=68...(15) HA TYR 112 - QE MET 46 far 0 89 0 - 6.2-6.9 Violated in 1 structures by 0.01 A. Peak 1084 from aliabs.peaks (2.19, 2.42, 18.74 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.97: * HB2 MET 46 + QE MET 46 OK 97 100 100 97 1.9-2.5 1.8/1085=67, 4.2=58...(12) HB2 MET 113 - QE MET 46 far 0 100 0 - 7.3-8.6 HB3 PRO 57 - QE MET 46 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1085 from aliabs.peaks (2.72, 2.42, 18.74 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.99: * HB3 MET 46 + QE MET 46 OK 99 100 100 99 1.8-2.9 1.8/1084=78, 4.2=69...(15) HB3 PHE 43 - QE MET 46 far 0 81 0 - 4.5-5.7 HB2 ASN 54 - QE MET 46 far 0 83 0 - 6.3-8.8 HG3 MET 113 - QE MET 46 far 0 73 0 - 7.7-9.3 HB3 TYR 70 - QE MET 46 far 0 100 0 - 8.0-9.0 HB3 GLU 120 - QE MET 46 far 0 100 0 - 9.1-10.1 HB3 CYS 121 - QE MET 46 far 0 92 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1086 from aliabs.peaks (2.40, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: QE MET 46 + QE MET 46 OK 78 78 - 100 Reference assignment not found: HG2 MET 46 - QE MET 46 Peak 1087 from aliabs.peaks (3.21, 2.42, 18.74 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 46 + QE MET 46 OK 100 100 100 100 3.3-3.4 3.3=100 HB3 TYR 117 - QE MET 46 far 0 100 0 - 5.5-6.4 HA LEU 39 - QE MET 46 far 0 92 0 - 7.2-8.0 HD3 ARG 55 - QE MET 46 far 0 87 0 - 7.7-11.6 HD2 ARG 55 - QE MET 46 far 0 95 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 1088 from aliabs.peaks (2.42, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 46 + QE MET 46 OK 100 100 - 100 Peak 1091 from aliabs.peaks (3.81, 3.81, 59.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 47 + HA GLN 47 OK 100 100 - 100 Peak 1092 from aliabs.peaks (2.36, 3.81, 59.57 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.6-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1093 from aliabs.peaks (2.33, 3.81, 59.57 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.6-2.9 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 1094 from aliabs.peaks (2.42, 3.81, 59.57 ppm; 3.68 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 HG2 MET 46 + HA GLN 47 OK 57 71 100 80 3.1-3.7 6402/2.9=25, ~6400=21...(13) QE MET 46 - HA GLN 47 far 0 100 0 - 4.5-5.0 HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1095 from aliabs.peaks (2.42, 3.81, 59.57 ppm; 3.68 A): 3 out of 5 assignments used, quality = 1.00: HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 HG2 MET 46 + HA GLN 47 OK 57 71 100 80 3.1-3.7 6402/2.9=25, ~6400=21...(13) QE MET 46 - HA GLN 47 far 0 100 0 - 4.5-5.0 HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1099 from aliabs.peaks (4.46, 2.36, 28.08 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB2 GLN 47 OK 100 100 100 100 3.6-4.2 6395/4.0=64, 997=56...(13) HA ASP 41 - HB2 GLN 47 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 1101 from aliabs.peaks (3.81, 2.36, 28.08 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.2-2.3 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 90 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 1102 from aliabs.peaks (2.36, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 47 + HB2 GLN 47 OK 100 100 - 100 Peak 1103 from aliabs.peaks (2.33, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLN 47 + HB2 GLN 47 OK 78 78 - 100 Reference assignment not found: HB3 GLN 47 - HB2 GLN 47 Peak 1104 from aliabs.peaks (2.42, 2.36, 28.08 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 MET 46 + HB2 GLN 47 OK 23 71 60 54 4.0-4.8 6402/4.0=22...(6) QE MET 46 - HB2 GLN 47 far 0 100 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 1105 from aliabs.peaks (2.42, 2.36, 28.08 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 MET 46 + HB2 GLN 47 OK 23 71 60 54 4.0-4.8 6402/4.0=22...(6) QE MET 46 - HB2 GLN 47 far 0 100 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 1109 from aliabs.peaks (4.46, 2.33, 28.08 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB3 GLN 47 OK 100 100 100 100 2.1-2.8 6395/4.0=69, 8178/3.0=56...(13) HA ASP 41 - HB3 GLN 47 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1111 from aliabs.peaks (3.81, 2.33, 28.08 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.6-2.9 2.9=100 HA3 GLY 50 - HB3 GLN 47 far 0 90 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 1112 from aliabs.peaks (2.36, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLN 47 + HB3 GLN 47 OK 78 78 - 100 Reference assignment not found: HB2 GLN 47 - HB3 GLN 47 Peak 1113 from aliabs.peaks (2.33, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 47 + HB3 GLN 47 OK 100 100 - 100 Peak 1114 from aliabs.peaks (2.42, 2.33, 28.08 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 MET 46 + HB3 GLN 47 OK 38 71 100 53 3.6-3.9 6402/4.0=22, 1094/2.9=14...(6) QE MET 46 - HB3 GLN 47 far 0 100 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 1115 from aliabs.peaks (2.42, 2.33, 28.08 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 MET 46 + HB3 GLN 47 OK 38 71 100 53 3.6-3.9 6402/4.0=22, 1094/2.9=14...(6) QE MET 46 - HB3 GLN 47 far 0 100 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 1119 from aliabs.peaks (7.99, 2.42, 33.14 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.8 4.9=100 * H GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.5-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 1120 from aliabs.peaks (3.81, 2.42, 33.14 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 90 0 - 6.4-7.3 HA THR 110 - HG3 GLN 133 far 0 94 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1121 from aliabs.peaks (2.36, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1122 from aliabs.peaks (2.33, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1123 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 * HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1124 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG3 GLN 47 - HG2 GLN 47 Peak 1128 from aliabs.peaks (7.99, 2.42, 33.14 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.8 4.9=100 H GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.5-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 1129 from aliabs.peaks (3.81, 2.42, 33.14 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.2 3.6=100 * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.6-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 90 0 - 6.4-7.3 HA THR 110 - HG3 GLN 133 far 0 94 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1130 from aliabs.peaks (2.36, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1131 from aliabs.peaks (2.33, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.7 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1132 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG2 GLN 47 - HG3 GLN 47 Peak 1133 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1138 from aliabs.peaks (3.96, 3.96, 59.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 48 + HA LYS 48 OK 100 100 - 100 HA GLU 75 + HA GLU 75 OK 55 55 - 100 Peak 1139 from aliabs.peaks (1.87, 3.96, 59.08 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HB3 LYS 76 - HA GLU 75 far 0 64 0 - 5.8-6.0 HB3 LEU 126 - HA GLU 75 far 0 66 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1140 from aliabs.peaks (1.87, 3.96, 59.08 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.3-2.7 3.0=100 HB3 LYS 76 - HA GLU 75 far 0 56 0 - 5.8-6.0 HB3 LEU 126 - HA GLU 75 far 0 59 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1141 from aliabs.peaks (1.44, 3.96, 59.08 ppm; 4.11 A increased from 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.3-4.1 3.8=100 HG LEU 126 - HA GLU 75 far 0 48 0 - 7.7-8.2 HG12 ILE 91 - HA GLU 75 far 0 68 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 1142 from aliabs.peaks (1.61, 3.96, 59.08 ppm; 4.11 A increased from 3.65 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.2-4.0 3.8=100 HG3 ARG 49 + HA LYS 48 OK 23 100 25 92 4.6-7.0 1274/3.6=49...(11) HB2 LEU 87 - HA GLU 75 far 0 67 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1143 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 4.49 A increased from 3.99 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-4.5 1195=67, 1178/3.8=38...(42) HD3 LYS 48 + HA LYS 48 OK 50 99 50 100 3.0-5.5 5.3=62, 1.8/1195=52...(42) HG2 ARG 124 - HA GLU 75 far 0 63 0 - 6.9-8.3 HB VAL 71 - HA GLU 75 far 0 69 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1144 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 4.44 A increased from 3.95 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-4.5 1195=64, 1178/3.8=37...(42) * HD3 LYS 48 + HA LYS 48 OK 50 100 50 100 3.0-5.5 5.3=60, 1.8/1195=51...(42) HG2 ARG 124 - HA GLU 75 far 0 53 0 - 6.9-8.3 HB VAL 71 - HA GLU 75 far 0 66 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1145 from aliabs.peaks (2.95, 3.96, 59.08 ppm; 5.31 A increased from 5.00 A): 2 out of 5 assignments used, quality = 1.00: HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.4-5.2 6.0=69, 3.0/1143=56...(37) * HE2 LYS 48 + HA LYS 48 OK 80 100 80 100 4.5-6.0 6.0=69, 3.0/1143=56...(37) HA VAL 71 - HA GLU 75 far 0 34 0 - 6.0-6.2 HE3 LYS 85 - HA GLU 75 far 0 66 0 - 8.3-12.5 HE2 LYS 85 - HA GLU 75 far 0 69 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1146 from aliabs.peaks (2.95, 3.96, 59.08 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.4-5.2 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.5-6.0 6.0=100 HE3 LYS 85 - HA GLU 75 far 0 68 0 - 8.3-12.5 HE2 LYS 85 - HA GLU 75 far 0 69 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1148 from aliabs.peaks (4.22, 1.87, 31.89 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.96: HA PHE 45 + HB3 LYS 48 OK 89 98 95 96 3.1-4.5 1021=58, 10469/2.9=40...(11) HA LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.2-2.3 2.9=100 ! HA PHE 45 - HB2 LYS 48 far 0 100 0 - 4.7-5.8 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 8.2-8.8 HA LYS 85 - HB3 LYS 76 far 0 76 0 - 8.2-9.1 HA PHE 67 - HB2 LYS 36 far 0 81 0 - 9.8-10.6 HA PHE 43 - HB2 LYS 48 far 0 83 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1150 from aliabs.peaks (3.96, 1.87, 31.89 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-2.7 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HA GLU 75 - HB3 LYS 76 far 0 70 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 85 far 0 61 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 71 0 - 8.2-8.6 HA LEU 29 - HB2 LYS 36 far 0 76 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1151 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 48 + HB2 LYS 48 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 80 80 - 100 HB3 LYS 85 + HB3 LYS 85 OK 74 74 - 100 Peak 1152 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 LYS 48 + HB2 LYS 48 OK 99 99 - 100 HB3 LYS 48 + HB3 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 93 93 - 100 HB3 LYS 76 + HB3 LYS 76 OK 71 71 - 100 HB3 LYS 85 + HB3 LYS 85 OK 70 70 - 100 Reference assignment not found: HB3 LYS 48 - HB2 LYS 48 Peak 1153 from aliabs.peaks (1.44, 1.87, 31.89 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.7-3.0 2.9=100 HG3 LYS 86 - HB3 LYS 85 far 0 51 0 - 4.9-7.1 HG12 ILE 91 - HB3 LYS 76 far 0 85 0 - 5.4-6.2 HG2 LYS 24 - HB2 LYS 36 far 0 92 0 - 7.6-10.9 HG12 ILE 91 - HB3 LYS 85 far 0 74 0 - 9.1-9.8 HG LEU 126 - HB3 LYS 76 far 0 62 0 - 9.2-9.6 HG3 LYS 86 - HB3 LYS 76 far 0 60 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1154 from aliabs.peaks (1.61, 1.87, 31.89 ppm; 4.00 A): 6 out of 9 assignments used, quality = 1.00: * HG3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.4-2.9 2.9=100 HB2 LEU 87 + HB3 LYS 85 OK 54 72 75 99 3.5-6.0 3.2/8891=33...(30) HG3 ARG 49 + HB3 LYS 48 OK 40 98 55 73 3.2-8.1 1274/4.3=40...(11) HG3 ARG 49 + HB2 LYS 48 OK 29 100 40 73 3.9-7.9 1274/4.3=40...(10) HB2 LEU 87 + HB3 LYS 76 OK 21 83 25 100 3.6-6.3 3.1/8897=41, ~10772=39...(29) HD2 LYS 24 - HB2 LYS 36 far 0 82 0 - 6.4-12.1 HG3 LYS 34 - HB2 LYS 36 far 0 82 0 - 7.7-9.8 HB2 LEU 79 - HB3 LYS 76 far 0 66 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 1155 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.99 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.3-4.1 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.9-4.2 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.0-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 96 96 100 100 1.9-3.5 3.6=100 HB3 LEU 26 - HB2 LYS 36 far 0 74 0 - 6.5-8.3 HG2 ARG 89 - HB3 LYS 85 far 0 74 0 - 8.3-11.0 HG2 ARG 89 - HB3 LYS 76 far 0 85 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 79 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 63 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 85 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1156 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.9-4.2 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 99 99 100 100 3.3-4.1 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 1.9-3.5 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.0-3.5 3.6=100 HD2 LYS 86 - HB3 LYS 85 far 0 39 0 - 4.8-6.8 HB3 LEU 26 - HB2 LYS 36 far 0 58 0 - 6.5-8.3 HG2 ARG 89 - HB3 LYS 85 far 0 72 0 - 8.3-11.0 HG2 ARG 89 - HB3 LYS 76 far 0 83 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 68 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 77 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 83 0 - 9.1-9.9 HD2 LYS 86 - HB3 LYS 76 far 0 47 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1157 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.97 A): 8 out of 12 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.7 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.0-4.2 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 72 76 95 100 3.4-6.6 3.0/10970=75, ~10971=67...(21) HE3 LYS 85 + HB3 LYS 85 OK 72 72 100 100 2.1-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 76 OK 36 83 55 78 3.8-8.3 10052/8891=20, ~2255=19...(11) HE2 LYS 85 - HB3 LYS 76 poor 17 85 20 - 5.3-7.7 HB2 ASP 30 - HB2 LYS 36 far 0 69 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.3-9.6 HA VAL 71 - HB3 LYS 76 far 0 45 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1158 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.89 A): 8 out of 11 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.8-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.1-4.6 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 64 67 95 100 3.4-6.6 3.0/10970=73, ~10971=65...(21) HE3 LYS 85 + HB3 LYS 76 OK 36 85 55 78 3.8-8.3 10052/8891=20, ~2255=18...(11) HE2 LYS 85 - HB3 LYS 76 poor 17 85 20 - 5.3-7.7 HB2 ASP 30 - HB2 LYS 36 far 0 60 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 91 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1160 from aliabs.peaks (4.22, 1.87, 31.89 ppm; 3.82 A): 3 out of 8 assignments used, quality = 0.99: * HA PHE 45 + HB3 LYS 48 OK 91 100 95 96 3.1-4.5 1021=58, 10469/2.9=40...(11) HA LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.6-2.7 3.0=100 HA LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.2-2.3 2.9=100 HA PHE 45 - HB2 LYS 48 far 0 98 0 - 4.7-5.8 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 8.2-8.8 HA LYS 85 - HB3 LYS 76 far 0 58 0 - 8.2-9.1 HA PHE 67 - HB2 LYS 36 far 0 85 0 - 9.8-10.6 HA PHE 43 - HB2 LYS 48 far 0 78 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1162 from aliabs.peaks (3.96, 1.87, 31.89 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-2.7 3.0=100 HA3 GLY 94 - HB3 LYS 93 far 0 66 0 - 5.6-5.8 HA GLU 75 - HB3 LYS 76 far 0 53 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 85 far 0 54 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 54 0 - 8.2-8.6 HA LEU 29 - HB2 LYS 36 far 0 80 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1163 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 48 + HB3 LYS 48 OK 99 99 - 100 HB2 LYS 48 + HB2 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 95 95 - 100 HB3 LYS 85 + HB3 LYS 85 OK 65 65 - 100 HB3 LYS 76 + HB3 LYS 76 OK 62 62 - 100 HB3 LYS 93 + HB3 LYS 93 OK 46 46 - 100 Reference assignment not found: HB2 LYS 48 - HB3 LYS 48 Peak 1164 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 48 + HB3 LYS 48 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 96 96 - 100 HB3 LYS 85 + HB3 LYS 85 OK 62 62 - 100 HB3 LYS 93 + HB3 LYS 93 OK 56 56 - 100 HB3 LYS 76 + HB3 LYS 76 OK 54 54 - 100 Peak 1165 from aliabs.peaks (1.44, 1.87, 31.89 ppm; 3.59 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-2.9 2.9=100 HG3 LYS 93 + HB3 LYS 93 OK 36 36 100 100 2.6-2.9 2.9=100 HG3 LYS 86 - HB3 LYS 85 far 0 44 0 - 4.9-7.1 HG12 ILE 91 - HB3 LYS 76 far 0 66 0 - 5.4-6.2 HG12 ILE 91 - HB3 LYS 93 far 0 68 0 - 6.9-7.1 HG2 LYS 24 - HB2 LYS 36 far 0 96 0 - 7.6-10.9 HG12 ILE 91 - HB3 LYS 85 far 0 65 0 - 9.1-9.8 HG LEU 126 - HB3 LYS 76 far 0 47 0 - 9.2-9.6 HG3 LYS 86 - HB3 LYS 76 far 0 45 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1166 from aliabs.peaks (1.61, 1.87, 31.89 ppm; 3.91 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.4-2.9 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-2.9 2.9=100 HB2 LEU 87 + HB3 LYS 85 OK 48 64 75 99 3.5-6.0 3.2/8891=31...(30) HG3 ARG 49 + HB3 LYS 48 OK 36 100 50 71 3.2-8.1 1274/4.3=38...(11) HG3 ARG 49 - HB2 LYS 48 poor 17 98 25 70 3.9-7.9 1274/4.3=38...(10) HB2 LEU 87 - HB3 LYS 76 poor 16 65 25 - 3.6-6.3 HD2 LYS 24 - HB2 LYS 36 far 0 87 0 - 6.4-12.1 HB2 LEU 97 - HB3 LYS 93 far 0 64 0 - 7.5-8.3 HG3 LYS 34 - HB2 LYS 36 far 0 87 0 - 7.7-9.8 HB2 LEU 79 - HB3 LYS 76 far 0 50 0 - 7.8-8.3 HB2 LEU 87 - HB3 LYS 93 far 0 66 0 - 9.7-10.2 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1167 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 5 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 99 99 100 100 1.9-3.5 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.3-4.1 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.9-4.2 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.5-3.7 3.4=100 HG2 ARG 89 - HB3 LYS 93 far 7 68 10 - 4.5-8.1 HB3 LEU 26 - HB2 LYS 36 far 0 78 0 - 6.5-8.3 HG LEU 97 - HB3 LYS 93 far 0 53 0 - 6.5-7.1 HB2 MET 68 - HB3 LYS 93 far 0 66 0 - 8.3-8.8 HG2 ARG 89 - HB3 LYS 85 far 0 66 0 - 8.3-11.0 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 8.7-8.9 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 61 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 67 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1168 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 5 out of 17 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 1.9-3.5 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.0-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.9-4.2 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 3.3-4.1 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.5-3.7 3.4=100 HG2 ARG 89 - HB3 LYS 93 far 7 66 10 - 4.5-8.1 HD2 LYS 86 - HB3 LYS 85 far 0 34 0 - 4.8-6.8 HB3 LEU 26 - HB2 LYS 36 far 0 62 0 - 6.5-8.3 HG LEU 97 - HB3 LYS 93 far 0 62 0 - 6.5-7.1 HB2 MET 68 - HB3 LYS 93 far 0 68 0 - 8.3-8.8 HG2 ARG 89 - HB3 LYS 85 far 0 63 0 - 8.3-11.0 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 8.7-8.9 HG2 ARG 89 - HB3 LYS 76 far 0 64 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 51 0 - 9.0-10.3 HG LEU 26 - HB2 LYS 36 far 0 82 0 - 9.1-11.2 HB VAL 71 - HB3 LYS 76 far 0 64 0 - 9.1-9.9 HD2 LYS 86 - HB3 LYS 76 far 0 35 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1169 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.88 A): 10 out of 14 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.0 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 76 80 95 100 3.4-6.6 3.0/10970=80, ~10971=65...(21) HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.7 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.1-4.6 4.8=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 4.1-5.5 5.1=100 HE3 LYS 85 + HB3 LYS 76 OK 27 64 55 76 3.8-8.3 10052/8891=19, ~2255=18...(11) HE2 LYS 85 - HB3 LYS 76 poor 13 66 20 - 5.3-7.7 HB2 ASP 30 - HB2 LYS 36 far 0 74 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 96 0 - 8.3-9.6 HA VAL 71 - HB3 LYS 76 far 0 33 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1170 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 6.23 A): 11 out of 13 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.7-5.5 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 71 71 100 100 3.4-6.6 3.0/10970=84, ~10971=72...(21) HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.7 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 4.1-5.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.1-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 76 OK 34 66 65 79 3.8-8.3 10052/8891=21, ~2255=20...(11) HE2 LYS 85 + HB3 LYS 76 OK 24 66 45 80 5.3-7.7 10052/8891=20, ~2255=20...(12) HB2 ASP 30 - HB2 LYS 36 far 0 64 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 95 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1173 from aliabs.peaks (3.96, 1.44, 25.35 ppm; 4.13 A increased from 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1174 from aliabs.peaks (1.87, 1.44, 25.35 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1175 from aliabs.peaks (1.87, 1.44, 25.35 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1176 from aliabs.peaks (1.44, 1.44, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG2 LYS 48 OK 100 100 - 100 Peak 1177 from aliabs.peaks (1.61, 1.44, 25.35 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 49 - HG2 LYS 48 far 5 100 5 - 2.0-7.6 Violated in 0 structures by 0.00 A. Peak 1178 from aliabs.peaks (1.67, 1.44, 25.35 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=99, 1143/3.8=15...(40) HD3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=99, 3.0/1220=13...(40) Violated in 0 structures by 0.00 A. Peak 1179 from aliabs.peaks (1.67, 1.44, 25.35 ppm; 3.12 A increased from 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1180 from aliabs.peaks (2.95, 1.44, 25.35 ppm; 3.70 A increased from 3.48 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 3.0-4.2 3.6=100 HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1181 from aliabs.peaks (2.95, 1.44, 25.35 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-3.6 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 3.0-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1184 from aliabs.peaks (3.96, 1.61, 25.35 ppm; 4.10 A increased from 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1185 from aliabs.peaks (1.87, 1.61, 25.35 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.4-2.9 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 79 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 1186 from aliabs.peaks (1.87, 1.61, 25.35 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.4-2.9 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-2.9 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 80 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 1187 from aliabs.peaks (1.44, 1.61, 25.35 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1188 from aliabs.peaks (1.61, 1.61, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG3 LYS 48 OK 100 100 - 100 HG3 LYS 34 + HG3 LYS 34 OK 70 70 - 100 Peak 1189 from aliabs.peaks (1.67, 1.61, 25.35 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HB VAL 71 - HG3 LYS 34 far 0 80 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1190 from aliabs.peaks (1.67, 1.61, 25.35 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HB VAL 71 - HG3 LYS 34 far 0 78 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1191 from aliabs.peaks (2.95, 1.61, 25.35 ppm; 3.58 A increased from 3.37 A): 2 out of 5 assignments used, quality = 1.00: HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 * HE2 LYS 48 + HG3 LYS 48 OK 90 100 90 100 2.2-4.2 3.6=100 HB2 ASP 30 - HG3 LYS 34 far 0 58 0 - 6.0-7.8 HB3 PHE 67 - HG3 LYS 34 far 0 80 0 - 8.6-9.4 HA VAL 71 - HG3 LYS 34 far 0 41 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1192 from aliabs.peaks (2.95, 1.61, 25.35 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-4.2 3.6=100 HB2 ASP 30 - HG3 LYS 34 far 0 50 0 - 6.0-7.8 HB3 PHE 67 - HG3 LYS 34 far 0 79 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1195 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 4.50 A increased from 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.4-4.5 1143=67, 3.8/1178=38...(42) HA LYS 48 + HD3 LYS 48 OK 48 97 50 100 3.0-5.5 5.3=63, 1143/1.8=55...(42) HA3 GLY 94 - HD3 LYS 93 far 0 99 0 - 6.4-7.9 HA PHE 106 - HG13 ILE 136 far 0 92 0 - 6.6-7.7 HA LYS 86 - HG13 ILE 136 far 0 83 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1196 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.52 A): 6 out of 8 assignments used, quality = 1.00: * HB2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 3.3-4.1 3.6=93, 2.9/1178=33...(44) HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.0-3.5 3.6=93, 2.9/1178=33...(46) HB3 LYS 48 + HD3 LYS 48 OK 95 96 100 100 1.9-3.5 3.6=93, 2.9/1178=33...(45) HB2 LYS 48 + HD3 LYS 48 OK 82 97 85 100 2.9-4.2 3.6=93, 2.9/1178=33...(43) HB3 LYS 93 + HD3 LYS 93 OK 78 78 100 100 2.5-3.7 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 68 68 100 100 3.6-3.9 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 68 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 95 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1197 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.52 A): 5 out of 8 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.0-3.5 3.6=93, 2.9/1178=33...(46) HB2 LYS 48 + HD2 LYS 48 OK 99 99 100 100 3.3-4.1 3.6=93, 2.9/1178=33...(44) HB3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 1.9-3.5 3.6=93, 2.9/1178=33...(45) HB3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.5-3.7 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 81 96 85 100 2.9-4.2 3.6=93, 2.9/1178=33...(43) HB3 ARG 89 - HD3 LYS 93 far 0 71 0 - 5.4-7.8 HB3 ARG 140 - HG13 ILE 136 far 0 81 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 95 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1198 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 3.02 A increased from 2.84 A): 3 out of 6 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HD3 LYS 93 OK 63 63 100 100 3.0-3.0 3.0=100 HD2 LYS 114 - HG13 ILE 136 far 0 79 0 - 8.8-11.6 HG3 LYS 86 - HG13 ILE 136 far 0 70 0 - 9.1-12.1 HG12 ILE 91 - HD3 LYS 93 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1199 from aliabs.peaks (1.61, 1.67, 28.90 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 ARG 49 - HD2 LYS 48 far 5 100 5 - 4.1-8.0 HG3 ARG 49 - HD3 LYS 48 far 5 97 5 - 3.9-7.4 HB2 LEU 97 - HD3 LYS 93 far 0 98 0 - 7.5-9.0 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 8.5-9.1 HG LEU 108 - HG13 ILE 136 far 0 93 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1200 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 95 95 - 100 Peak 1201 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 48 + HD2 LYS 48 OK 99 99 - 100 HD3 LYS 93 + HD3 LYS 93 OK 99 99 - 100 HD3 LYS 48 + HD3 LYS 48 OK 97 97 - 100 HG13 ILE 136 + HG13 ILE 136 OK 94 94 - 100 Reference assignment not found: HD3 LYS 48 - HD2 LYS 48 Peak 1202 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.45 A): 6 out of 7 assignments used, quality = 1.00: * HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-2.9 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.5-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1203 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.35 A): 6 out of 7 assignments used, quality = 1.00: * HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-2.9 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1206 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 4.50 A increased from 3.79 A): 2 out of 5 assignments used, quality = 0.98: HA LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.4-4.5 1144=66, 3.8/1178=38...(42) * HA LYS 48 + HD3 LYS 48 OK 50 100 50 100 3.0-5.5 5.3=62, 1143/1.8=54...(42) HA3 GLY 94 - HD3 LYS 93 far 0 94 0 - 6.4-7.9 HA PHE 106 - HG13 ILE 136 far 0 88 0 - 6.6-7.7 HA LYS 86 - HG13 ILE 136 far 0 78 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1207 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.47 A): 6 out of 8 assignments used, quality = 1.00: HB3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 1.9-3.5 3.6=89, 2.9/1178=32...(45) HB3 LYS 48 + HD2 LYS 48 OK 95 96 100 100 2.0-3.5 3.6=89, 2.9/1178=32...(45) HB2 LYS 48 + HD2 LYS 48 OK 92 97 95 100 3.3-4.1 3.6=89, 2.9/1178=32...(44) HB3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.5-3.7 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 61 61 100 100 3.6-3.9 3.4=100 * HB2 LYS 48 + HD3 LYS 48 OK 55 100 55 100 2.9-4.2 3.6=89, 2.9/1178=32...(42) HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 91 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1208 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.47 A): 5 out of 8 assignments used, quality = 1.00: * HB3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 1.9-3.5 3.6=89, 2.9/1178=32...(45) HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.0-3.5 3.6=89, 2.9/1178=32...(45) HB2 LYS 48 + HD2 LYS 48 OK 90 96 95 100 3.3-4.1 3.6=89, 2.9/1178=32...(44) HB3 LYS 93 + HD3 LYS 93 OK 83 83 100 100 2.5-3.7 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 55 99 55 100 2.9-4.2 3.6=89, 2.9/1178=32...(42) HB3 ARG 89 - HD3 LYS 93 far 0 63 0 - 5.4-7.8 HB3 ARG 140 - HG13 ILE 136 far 0 77 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 91 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 1209 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 3.08 A increased from 2.90 A): 3 out of 6 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HD3 LYS 93 OK 56 56 100 100 3.0-3.0 3.0=100 HD2 LYS 114 - HG13 ILE 136 far 0 75 0 - 8.8-11.6 HG3 LYS 86 - HG13 ILE 136 far 0 66 0 - 9.1-12.1 HG12 ILE 91 - HD3 LYS 93 far 0 95 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1210 from aliabs.peaks (1.61, 1.67, 28.90 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HG3 ARG 49 - HD3 LYS 48 far 5 100 5 - 3.9-7.4 HG3 ARG 49 - HD2 LYS 48 far 5 97 5 - 4.1-8.0 HB2 LEU 97 - HD3 LYS 93 far 0 92 0 - 7.5-9.0 HB2 LEU 79 - HG13 ILE 136 far 0 73 0 - 8.5-9.1 HG LEU 108 - HG13 ILE 136 far 0 89 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1211 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HD3 LYS 48 OK 99 99 - 100 HD2 LYS 48 + HD2 LYS 48 OK 97 97 - 100 HD3 LYS 93 + HD3 LYS 93 OK 96 96 - 100 HG13 ILE 136 + HG13 ILE 136 OK 92 92 - 100 Reference assignment not found: HD2 LYS 48 - HD3 LYS 48 Peak 1212 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 48 + HD3 LYS 48 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HD3 LYS 93 + HD3 LYS 93 OK 93 93 - 100 HG13 ILE 136 + HG13 ILE 136 OK 90 90 - 100 Peak 1213 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.35 A): 6 out of 7 assignments used, quality = 1.00: * HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 92 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1214 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.57 A): 6 out of 7 assignments used, quality = 1.00: * HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 95 95 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 93 93 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 91 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1217 from aliabs.peaks (3.96, 2.95, 41.80 ppm; 5.31 A increased from 4.47 A): 2 out of 8 assignments used, quality = 1.00: HA LYS 48 + HE3 LYS 48 OK 99 99 100 100 4.4-5.2 6.0=69, 1143/3.0=56...(37) * HA LYS 48 + HE2 LYS 48 OK 80 100 80 100 4.5-6.0 6.0=69, 1143/3.0=56...(37) HA3 GLY 94 - HE2 LYS 93 far 0 99 0 - 7.1-9.3 HA3 GLY 94 - HE3 LYS 93 far 0 88 0 - 7.2-9.4 HA LYS 86 - HE2 LYS 85 far 0 90 0 - 7.3-9.6 HA LYS 86 - HE3 LYS 85 far 0 85 0 - 7.7-9.5 HA GLU 75 - HE3 LYS 85 far 0 83 0 - 8.3-12.5 HA GLU 75 - HE2 LYS 85 far 0 88 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1218 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.55 A): 10 out of 14 assignments used, quality = 1.00: HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=84, 2640/2.9=42...(46) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.8-4.6 4.9=81, 1155/3.0=24...(39) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.4-5.0 4.9=81, 2.9/1220=29...(38) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.3-4.7 4.9=81, 2.9/1220=29...(39) HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.1-4.6 4.8=84, 2640/2.9=42...(43) * HB2 LYS 48 + HE2 LYS 48 OK 85 100 85 100 3.7-5.5 4.9=81, 2264/3.6=26...(38) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 4.0-4.7 5.1=70, ~3069=59...(49) HB2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 4.0-5.0 5.1=70, ~3070=57...(50) HB3 LYS 93 + HE3 LYS 93 OK 61 64 95 100 4.1-5.5 5.1=70, ~3069=59...(50) HB2 LYS 93 + HE3 LYS 93 OK 44 55 80 100 4.0-5.2 5.1=70, ~3070=57...(50) HB3 LYS 76 - HE3 LYS 85 far 14 93 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 97 0 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 94 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1219 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.54 A): 8 out of 14 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.8-4.6 4.9=81, 1155/3.0=24...(39) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-4.7 4.9=81, 2.9/1220=29...(39) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.4-5.0 4.9=81, 2.9/1220=29...(38) HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.0-4.2 4.8=83, 3.0/2652=41...(46) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.1-4.6 4.8=83, 2640/2.9=41...(43) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 4.0-4.7 5.1=69, 3070/3.0=68...(49) HB2 LYS 48 + HE2 LYS 48 OK 84 99 85 100 3.7-5.5 4.9=81, 2264/3.6=23...(38) HB3 LYS 93 + HE3 LYS 93 OK 72 76 95 100 4.1-5.5 5.1=69, 3070/3.0=68...(50) HB3 LYS 76 - HE3 LYS 85 far 13 85 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 90 0 - 5.3-7.7 HB3 ARG 89 - HE3 LYS 93 far 0 57 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 71 0 - 6.5-9.6 HB3 LEU 126 - HE3 LYS 85 far 0 88 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1220 from aliabs.peaks (1.44, 2.95, 41.80 ppm; 3.52 A): 4 out of 8 assignments used, quality = 1.00: HG2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.0-3.6 3.6=95, 1178/3.0=32...(40) * HG2 LYS 48 + HE2 LYS 48 OK 75 100 75 100 3.0-4.2 3.6=95, 1178/3.0=32...(40) HG3 LYS 93 + HE2 LYS 93 OK 62 63 100 100 2.1-3.5 3.8=80, ~3052=36...(39) HG3 LYS 93 + HE3 LYS 93 OK 50 50 100 100 2.1-3.6 3.8=80, ~3052=36...(39) HG3 LYS 86 - HE3 LYS 85 far 0 72 0 - 6.1-10.4 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 6.7-9.1 HG12 ILE 91 - HE3 LYS 85 far 0 97 0 - 8.2-11.5 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1221 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.62 A increased from 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-4.2 3.6=100 HG3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.1-3.6 3.6=100 HB2 LEU 87 - HE2 LYS 85 far 15 99 15 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 96 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 99 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 100 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 93 far 0 85 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1222 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.35 A): 6 out of 13 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-2.9 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 89 89 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 6.3-11.3 HG LEU 97 - HE3 LYS 93 far 0 72 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 87 0 - 9.5-10.6 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 88 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1223 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.34 A): 6 out of 15 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 99 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 6.3-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 7.3-9.8 HG LEU 97 - HE3 LYS 93 far 0 83 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.5-10.6 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 89 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1224 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 95 95 - 100 HE3 LYS 93 + HE3 LYS 93 OK 83 83 - 100 Peak 1225 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 Reference assignment not found: HE3 LYS 48 - HE2 LYS 48 Peak 1228 from aliabs.peaks (3.96, 2.95, 41.80 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 48 + HE3 LYS 48 OK 100 100 100 100 4.4-5.2 6.0=100 HA LYS 48 + HE2 LYS 48 OK 99 99 100 100 4.5-6.0 6.0=100 HA LYS 86 - HE2 LYS 85 far 13 90 15 - 7.3-9.6 HA3 GLY 94 - HE2 LYS 93 far 5 99 5 - 7.1-9.3 HA3 GLY 94 - HE3 LYS 93 far 5 96 5 - 7.2-9.4 HA LYS 86 - HE3 LYS 85 far 0 89 0 - 7.7-9.5 HA GLU 75 - HE3 LYS 85 far 0 88 0 - 8.3-12.5 HA GLU 75 - HE2 LYS 85 far 0 88 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1229 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.69 A): 11 out of 14 assignments used, quality = 1.00: * HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.1-4.6 4.8=100 HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-4.7 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.7-5.5 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.8-4.6 4.9=100 HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 4.0-4.7 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 4.1-5.5 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 67 67 100 100 4.0-5.0 5.1=100 HB2 LYS 93 + HE3 LYS 93 OK 63 63 100 100 4.0-5.2 5.1=100 HB3 LYS 76 + HE3 LYS 85 OK 44 97 55 82 3.8-8.3 2600/2.9=22...(12) HB3 LYS 76 - HE2 LYS 85 poor 19 97 20 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1230 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.67 A): 9 out of 14 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.3-4.7 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.4-5.0 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.8-4.6 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 3.7-5.5 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.0-4.2 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.1-4.6 4.8=100 HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 4.0-4.7 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 85 85 100 100 4.1-5.5 5.1=100 HB3 LYS 76 + HE3 LYS 85 OK 40 89 55 81 3.8-8.3 2600/2.9=21...(12) HB3 LYS 76 - HE2 LYS 85 poor 18 90 20 - 5.3-7.7 HB3 ARG 89 - HE3 LYS 93 far 0 65 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 70 0 - 6.5-9.6 HB3 LEU 126 - HE3 LYS 85 far 0 92 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1231 from aliabs.peaks (1.44, 2.95, 41.80 ppm; 3.88 A): 4 out of 8 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.0-3.6 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.0-4.2 3.6=100 HG3 LYS 93 + HE2 LYS 93 OK 62 62 100 100 2.1-3.5 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 58 58 100 100 2.1-3.6 3.8=100 HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.1-10.4 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 6.7-9.1 HG12 ILE 91 - HE3 LYS 85 far 0 100 0 - 8.2-11.5 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1232 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.69 A increased from 3.28 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 HG3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-4.2 3.6=100 HB2 LEU 87 - HE2 LYS 85 far 15 99 15 - 3.5-7.7 HB2 LEU 87 - HE3 LYS 85 far 0 99 0 - 4.3-7.7 HG3 ARG 49 - HE3 LYS 48 far 0 100 0 - 5.5-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 99 0 - 6.0-9.9 HB2 LEU 97 - HE3 LYS 93 far 0 94 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1233 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.94 A): 6 out of 13 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-2.9 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 97 0 - 6.3-11.3 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 9.5-10.6 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 96 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1234 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.92 A): 6 out of 15 assignments used, quality = 1.00: * HD3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-2.9 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 98 98 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 98 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 95 0 - 6.3-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 7.3-9.8 HG LEU 97 - HE3 LYS 93 far 0 92 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.5-10.6 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1235 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 Reference assignment not found: HE2 LYS 48 - HE3 LYS 48 Peak 1236 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 95 95 - 100 Peak 1239 from aliabs.peaks (4.27, 4.27, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 49 + HA ARG 49 OK 100 100 - 100 Peak 1240 from aliabs.peaks (1.74, 4.27, 55.41 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1241 from aliabs.peaks (1.36, 4.27, 55.41 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-2.2 3.0=100 Violated in 0 structures by 0.00 A. Peak 1242 from aliabs.peaks (1.40, 4.27, 55.41 ppm; 4.37 A increased from 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.8-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1243 from aliabs.peaks (1.61, 4.27, 55.41 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 3.1-3.5 3.9=87, 1274/2.9=46...(17) HG3 LYS 48 + HA ARG 49 OK 36 100 50 71 3.0-6.4 6458/2.9=20, ~6456=12...(13) Violated in 0 structures by 0.00 A. Peak 1244 from aliabs.peaks (2.08, 4.27, 55.41 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.5-5.4 5.2=82, 10664/2.9=65...(13) HG2 PRO 118 - HA ARG 49 far 0 71 0 - 7.3-8.8 HB2 PRO 52 - HA ARG 49 far 0 63 0 - 8.4-8.9 HG2 GLU 122 - HA ARG 49 far 0 97 0 - 8.5-11.2 Violated in 3 structures by 0.08 A. Peak 1245 from aliabs.peaks (3.08, 4.27, 55.41 ppm; 5.23 A increased from 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HA ARG 49 OK 100 100 100 100 4.5-5.1 5.2=100 HA TYR 119 - HA ARG 49 far 0 65 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1248 from aliabs.peaks (4.27, 1.74, 30.11 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 50 - HB2 ARG 49 far 0 93 0 - 4.4-5.6 HA PRO 118 - HB2 ARG 49 far 0 60 0 - 7.3-8.3 HA ALA 135 - HB3 ARG 109 far 0 38 0 - 9.3-10.3 HA ARG 140 - HB3 ARG 109 far 0 20 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1249 from aliabs.peaks (1.74, 1.74, 30.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB2 ARG 49 OK 100 100 - 100 HB3 ARG 109 + HB3 ARG 109 OK 28 28 - 100 Peak 1250 from aliabs.peaks (1.36, 1.74, 30.11 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 + HB3 ARG 109 OK 22 22 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 20 0 - 5.7-7.8 HG LEU 132 - HB3 ARG 109 far 0 34 0 - 8.1-9.1 HG2 LYS 86 - HB3 ARG 109 far 0 21 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 1251 from aliabs.peaks (1.40, 1.74, 30.11 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 37 37 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 38 0 - 5.7-7.8 HG LEU 132 - HB3 ARG 109 far 0 28 0 - 8.1-9.1 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 1252 from aliabs.peaks (1.61, 1.74, 30.11 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 LYS 48 - HB2 ARG 49 poor 10 100 20 52 3.2-8.2 4.9/6464=26, 1243/3.0=12...(10) HG LEU 108 - HB3 ARG 109 far 0 37 0 - 4.5-6.6 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 7.5-8.9 HB2 LEU 87 - HB3 ARG 109 far 0 38 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1253 from aliabs.peaks (2.08, 1.74, 30.11 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-3.8 3.7=100 HG2 PRO 118 - HB2 ARG 49 far 0 71 0 - 5.0-6.4 HG2 GLU 122 - HB2 ARG 49 far 0 97 0 - 6.8-10.9 HB2 PRO 52 - HB2 ARG 49 far 0 63 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1254 from aliabs.peaks (3.08, 1.74, 30.11 ppm; 4.33 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.3-4.2 3.7=100 HA ALA 105 - HB3 ARG 109 poor 15 20 75 - 4.5-5.9 HB3 TRP 88 - HB3 ARG 109 far 0 38 0 - 5.2-7.2 HA TYR 119 - HB2 ARG 49 far 0 65 0 - 7.7-9.5 HE2 LYS 86 - HB3 ARG 109 far 0 33 0 - 8.5-10.4 HE3 LYS 86 - HB3 ARG 109 far 0 32 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1257 from aliabs.peaks (4.27, 1.36, 30.11 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-2.2 3.0=100 HA2 GLY 50 - HB3 ARG 49 far 0 93 0 - 5.4-5.8 HA PRO 118 - HB3 ARG 49 far 0 60 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 1258 from aliabs.peaks (1.74, 1.36, 30.11 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1259 from aliabs.peaks (1.36, 1.36, 30.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HB3 ARG 49 OK 100 100 - 100 Peak 1260 from aliabs.peaks (1.40, 1.36, 30.11 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1261 from aliabs.peaks (1.61, 1.36, 30.11 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 - HB3 ARG 49 poor 15 100 20 77 4.1-7.8 4.9/6465=45, 1243/3.0=19...(11) Violated in 0 structures by 0.00 A. Peak 1262 from aliabs.peaks (2.08, 1.36, 30.11 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.0-3.8 3.7=100 HG2 PRO 118 - HB3 ARG 49 far 0 71 0 - 5.3-6.8 HG2 GLU 122 - HB3 ARG 49 far 0 97 0 - 6.6-9.7 HB2 PRO 52 - HB3 ARG 49 far 0 63 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1263 from aliabs.peaks (3.08, 1.36, 30.11 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.5 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 65 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 1266 from aliabs.peaks (4.27, 1.40, 26.78 ppm; 4.24 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 49 + HG2 ARG 49 OK 100 100 100 100 3.8-4.2 3.9=100 HA2 GLY 50 + HG2 ARG 49 OK 40 93 45 95 4.1-6.3 2.9/6476=55, 3.6/8222=44...(7) HA PRO 118 - HG2 ARG 49 far 0 60 0 - 6.3-8.3 HA ALA 135 - HG LEU 132 far 0 56 0 - 7.2-7.6 HA PRO 118 - HG LEU 116 far 0 54 0 - 8.9-10.1 HA PRO 118 - HG LEU 132 far 0 28 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1267 from aliabs.peaks (1.74, 1.40, 26.78 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.5 3.0=100 HG LEU 66 - HG LEU 116 far 0 76 0 - 4.5-5.7 HB3 ARG 109 - HG LEU 132 far 0 42 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1268 from aliabs.peaks (1.36, 1.40, 26.78 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 69 + HG LEU 116 OK 27 78 35 99 4.2-5.0 ~9378=41, ~9378=34...(26) HB2 ARG 109 - HG LEU 132 far 0 34 0 - 7.8-9.0 HB3 LEU 39 - HG LEU 116 far 0 89 0 - 8.2-10.8 HB VAL 82 - HG LEU 132 far 0 31 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 1269 from aliabs.peaks (1.40, 1.40, 26.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HG2 ARG 49 OK 100 100 - 100 HG LEU 116 + HG LEU 116 OK 94 94 - 100 HG LEU 132 + HG LEU 132 OK 42 42 - 100 Peak 1270 from aliabs.peaks (1.61, 1.40, 26.78 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 48 - HG2 ARG 49 far 0 100 0 - 5.1-7.9 HB2 LEU 79 - HG LEU 116 far 0 78 0 - 7.1-8.2 HB2 LEU 79 - HG LEU 132 far 0 42 0 - 7.1-7.7 HB3 LEU 64 - HG LEU 116 far 0 87 0 - 7.9-8.9 HG LEU 108 - HG LEU 116 far 0 94 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1271 from aliabs.peaks (2.08, 1.40, 26.78 ppm; 4.17 A): 2 out of 8 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 + HG2 ARG 49 OK 31 71 45 97 3.6-5.7 ~10983=37, ~11511=32...(20) HB2 PRO 129 - HG LEU 132 far 0 56 0 - 6.3-6.8 HB2 GLU 131 - HG LEU 132 far 0 57 0 - 6.6-8.0 HG2 PRO 118 - HG LEU 116 far 0 64 0 - 6.8-8.8 HB2 PRO 52 - HG2 ARG 49 far 0 63 0 - 6.9-8.1 HG2 GLU 122 - HG2 ARG 49 far 0 97 0 - 7.0-10.9 HD2 ARG 49 - HG LEU 116 far 0 96 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1272 from aliabs.peaks (3.08, 1.40, 26.78 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.8 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 65 0 - 7.5-9.4 HA TYR 119 - HG LEU 116 far 0 59 0 - 8.2-9.5 HA2 GLY 78 - HG LEU 132 far 0 57 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1275 from aliabs.peaks (4.27, 1.61, 26.78 ppm; 3.56 A): 3 out of 19 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 3.1-3.5 3.9=76, 2.9/1274=42...(17) HA2 GLY 50 + HG3 ARG 49 OK 38 93 45 90 3.8-6.4 2.9/6477=43, 3.6/8221=35...(8) HA ARG 141 + HG2 ARG 141 OK 28 28 100 99 2.1-3.2 3.8=80, 2.9/7843=38...(20) HA ARG 141 - HG3 ARG 144 poor 14 32 45 - 2.7-11.4 HA GLU 142 - HG2 ARG 141 poor 9 45 20 - 3.6-6.5 HA ARG 141 - HG2 ARG 144 poor 6 24 25 - 3.0-10.8 HA GLU 142 - HG3 ARG 144 far 3 51 5 - 3.9-9.5 HA ARG 140 - HG3 ARG 144 far 0 37 0 - 4.2-12.9 HA ARG 140 - HG2 ARG 144 far 0 28 0 - 4.5-11.9 HA GLU 142 - HG2 ARG 144 far 0 39 0 - 4.8-8.7 HA SER 138 - HG2 ARG 141 far 0 61 0 - 4.9-5.3 HB THR 92 - HG LEU 108 far 0 77 0 - 5.8-6.6 HA ARG 140 - HG2 ARG 141 far 0 33 0 - 6.0-7.3 HA PRO 118 - HG3 ARG 49 far 0 60 0 - 7.2-9.0 HA SER 138 - HG3 ARG 144 far 0 68 0 - 8.1-15.0 HA SER 138 - HG2 ARG 144 far 0 53 0 - 8.2-15.2 HB THR 99 - HG LEU 108 far 0 92 0 - 9.2-9.7 HA ALA 135 - HG2 ARG 141 far 0 59 0 - 9.8-10.9 HA LEU 95 - HG LEU 108 far 0 90 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1276 from aliabs.peaks (1.74, 1.61, 26.78 ppm; 3.04 A increased from 2.70 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 48 48 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 3.8-9.0 HB3 ARG 109 - HG LEU 108 far 0 73 0 - 4.5-6.6 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 5.4-13.5 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 6.0-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 6.1-14.3 HG LEU 95 - HG LEU 108 far 0 75 0 - 6.9-7.7 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 7.2-10.3 HG LEU 66 - HG LEU 108 far 0 71 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1277 from aliabs.peaks (1.36, 1.61, 26.78 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 109 - HG LEU 108 far 0 60 0 - 5.2-7.0 HG2 LYS 86 - HG3 ARG 144 far 0 39 0 - 6.6-16.7 QB ALA 60 - HG LEU 108 far 0 60 0 - 7.2-8.4 HG2 LYS 86 - HG2 ARG 144 far 0 29 0 - 7.2-16.7 HB2 LEU 69 - HG LEU 108 far 0 73 0 - 7.6-8.4 HB VAL 82 - HG LEU 108 far 0 55 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 1278 from aliabs.peaks (1.40, 1.61, 26.78 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG LEU 108 far 0 90 0 - 5.2-7.0 HG2 LYS 86 - HG3 ARG 144 far 0 66 0 - 6.6-16.7 HG2 LYS 86 - HG2 ARG 144 far 0 51 0 - 7.2-16.7 HB2 LEU 69 - HG LEU 108 far 0 84 0 - 7.6-8.4 HB VAL 82 - HG LEU 108 far 0 91 0 - 7.8-9.1 HG LEU 116 - HG LEU 108 far 0 90 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1279 from aliabs.peaks (1.61, 1.61, 26.78 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HG3 ARG 49 OK 100 100 - 100 HG LEU 108 + HG LEU 108 OK 90 90 - 100 HG3 ARG 144 + HG3 ARG 144 OK 68 68 - 100 HG2 ARG 141 + HG2 ARG 141 OK 58 58 - 100 HG2 ARG 144 + HG2 ARG 144 OK 47 47 - 100 Peak 1280 from aliabs.peaks (2.08, 1.61, 26.78 ppm; 4.19 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 142 - HG3 ARG 144 far 6 58 10 - 2.4-9.8 HB3 GLU 142 - HG2 ARG 144 far 2 45 5 - 4.1-9.2 HG2 PRO 118 - HG3 ARG 49 far 0 71 0 - 5.3-6.6 HB3 GLU 142 - HG2 ARG 141 far 0 52 0 - 5.9-8.5 HB2 PRO 52 - HG3 ARG 49 far 0 63 0 - 6.7-8.6 HG2 GLU 122 - HG3 ARG 49 far 0 97 0 - 7.5-10.4 HG3 PRO 98 - HG LEU 108 far 0 60 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1281 from aliabs.peaks (3.08, 1.61, 26.78 ppm; 4.09 A): 3 out of 9 assignments used, quality = 1.00: * HD3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 105 + HG LEU 108 OK 55 55 100 100 2.4-3.9 9260/2.1=65, ~9221=51...(15) HB3 TRP 88 + HG LEU 108 OK 32 91 40 87 3.6-6.1 ~10168=32, ~8932=29...(13) HE3 LYS 86 - HG3 ARG 144 far 0 57 0 - 7.6-16.7 HA TYR 119 - HG3 ARG 49 far 0 65 0 - 8.2-9.7 HE2 LYS 86 - HG3 ARG 144 far 0 58 0 - 8.3-16.2 HE3 LYS 86 - HG2 ARG 144 far 0 44 0 - 8.7-16.8 HE3 LYS 86 - HG2 ARG 141 far 0 51 0 - 8.9-12.3 HE2 LYS 86 - HG2 ARG 144 far 0 45 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 1284 from aliabs.peaks (4.27, 2.08, 44.13 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD2 ARG 49 OK 100 100 100 100 3.5-5.4 5.2=100 HA PRO 118 + HD2 ARG 49 OK 36 60 60 99 5.1-8.2 ~11511=68, ~10984=61...(14) HA2 GLY 50 - HD2 ARG 49 far 9 93 10 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 1285 from aliabs.peaks (1.74, 2.08, 44.13 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.8-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1286 from aliabs.peaks (1.36, 2.08, 44.13 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.0-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1287 from aliabs.peaks (1.40, 2.08, 44.13 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 116 - HD2 ARG 49 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1288 from aliabs.peaks (1.61, 2.08, 44.13 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 - HD2 ARG 49 far 0 100 0 - 4.9-8.7 Violated in 0 structures by 0.00 A. Peak 1289 from aliabs.peaks (2.08, 2.08, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 49 + HD2 ARG 49 OK 100 100 - 100 Peak 1290 from aliabs.peaks (3.08, 2.08, 44.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 119 - HD2 ARG 49 far 0 65 0 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 1293 from aliabs.peaks (4.27, 3.08, 44.13 ppm; 5.31 A increased from 5.00 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 4.5-5.1 5.2=100 HA PRO 118 + HD3 ARG 49 OK 21 60 35 100 5.6-7.3 2.3/11511=87...(13) HA2 GLY 50 - HD3 ARG 49 far 0 93 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 1294 from aliabs.peaks (1.74, 3.08, 44.13 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 1295 from aliabs.peaks (1.36, 3.08, 44.13 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.4-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 1296 from aliabs.peaks (1.40, 3.08, 44.13 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1297 from aliabs.peaks (1.61, 3.08, 44.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 - HD3 ARG 49 far 0 100 0 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 1298 from aliabs.peaks (2.08, 3.08, 44.13 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HD3 ARG 49 OK 51 71 75 95 3.2-4.7 1.8/10983=45...(23) HG2 GLU 122 - HD3 ARG 49 far 0 97 0 - 5.3-9.3 HB2 PRO 52 - HD3 ARG 49 far 0 63 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1299 from aliabs.peaks (3.08, 3.08, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 49 + HD3 ARG 49 OK 100 100 - 100 Peak 1302 from aliabs.peaks (4.25, 4.25, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 50 + HA2 GLY 50 OK 100 100 - 100 Peak 1303 from aliabs.peaks (3.82, 4.25, 44.44 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 50 + HA2 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 47 - HA2 GLY 50 far 0 90 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 1306 from aliabs.peaks (4.25, 3.82, 44.44 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 50 + HA3 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 49 - HA3 GLY 50 far 0 93 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 1307 from aliabs.peaks (3.82, 3.82, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 50 + HA3 GLY 50 OK 100 100 - 100 Peak 1310 from aliabs.peaks (4.72, 4.72, 56.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HA THR 51 OK 100 100 - 100 Peak 1311 from aliabs.peaks (4.36, 4.72, 56.39 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HA THR 51 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1312 from aliabs.peaks (0.97, 4.72, 56.39 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HA THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1314 from aliabs.peaks (4.72, 4.36, 69.71 ppm; 5.90 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.4-2.4 3.0=100 HA LEU 116 - HB THR 51 far 0 100 0 - 9.3-10.2 HA TYR 117 - HB THR 51 far 0 65 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1315 from aliabs.peaks (4.36, 4.36, 69.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HB THR 51 OK 100 100 - 100 Peak 1316 from aliabs.peaks (0.97, 4.36, 69.71 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HB THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1318 from aliabs.peaks (4.72, 0.97, 18.95 ppm; 5.90 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + QG2 THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 HA LEU 116 - QG2 THR 51 far 15 100 15 - 6.3-7.2 HA TYR 117 - QG2 THR 51 far 0 65 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 1319 from aliabs.peaks (4.36, 0.97, 18.95 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 51 + QG2 THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 56 - QG2 THR 51 far 0 90 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1320 from aliabs.peaks (0.97, 0.97, 18.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + QG2 THR 51 OK 100 100 - 100 Peak 1321 from aliabs.peaks (4.72, 3.27, 50.40 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD2 PRO 52 OK 100 100 100 100 2.2-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1323 from aliabs.peaks (4.72, 3.54, 50.40 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD3 PRO 52 OK 100 100 100 100 2.2-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1325 from aliabs.peaks (4.10, 3.27, 50.40 ppm; 5.33 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 53 + HD2 PRO 52 OK 36 76 60 79 5.8-6.9 9845/2.3=31, 1365/2.3=25...(10) Violated in 0 structures by 0.00 A. Peak 1326 from aliabs.peaks (2.05, 3.27, 50.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 63 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1327 from aliabs.peaks (1.94, 3.27, 50.40 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1328 from aliabs.peaks (1.94, 3.27, 50.40 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1329 from aliabs.peaks (2.00, 3.27, 50.40 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1330 from aliabs.peaks (3.27, 3.27, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD2 PRO 52 OK 100 100 - 100 Peak 1331 from aliabs.peaks (3.54, 3.27, 50.40 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1333 from aliabs.peaks (4.10, 3.54, 50.40 ppm; 5.06 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 53 - HD3 PRO 52 far 0 76 0 - 5.8-6.8 HD3 PRO 118 - HD3 PRO 52 far 0 93 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1334 from aliabs.peaks (2.05, 3.54, 50.40 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 63 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 1335 from aliabs.peaks (1.94, 3.54, 50.40 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1336 from aliabs.peaks (1.94, 3.54, 50.40 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1337 from aliabs.peaks (2.00, 3.54, 50.40 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1338 from aliabs.peaks (3.27, 3.54, 50.40 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1339 from aliabs.peaks (3.54, 3.54, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD3 PRO 52 OK 100 100 - 100 Peak 1341 from aliabs.peaks (4.10, 4.10, 62.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 52 + HA PRO 52 OK 100 100 - 100 Peak 1342 from aliabs.peaks (2.05, 4.10, 62.20 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HA PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 ARG 49 - HA PRO 52 far 0 63 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 1343 from aliabs.peaks (1.94, 4.10, 62.20 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 118 - HA PRO 52 far 0 99 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1344 from aliabs.peaks (1.94, 4.10, 62.20 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 118 - HA PRO 52 far 0 99 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1345 from aliabs.peaks (2.00, 4.10, 62.20 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1346 from aliabs.peaks (3.27, 4.10, 62.20 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1347 from aliabs.peaks (3.54, 4.10, 62.20 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HB2 PHE 45 - HA PRO 52 far 0 93 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1349 from aliabs.peaks (4.10, 2.05, 32.05 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HB2 PRO 33 OK 63 63 100 100 3.0-3.0 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 33 0 - 5.7-5.8 HA VAL 53 - HB2 PRO 52 far 0 76 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 1350 from aliabs.peaks (2.05, 2.05, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HB2 PRO 52 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 56 56 - 100 Peak 1351 from aliabs.peaks (1.94, 2.05, 32.05 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 38 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 1352 from aliabs.peaks (1.94, 2.05, 32.05 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 40 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 1353 from aliabs.peaks (2.00, 2.05, 32.05 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 37 - HB2 PRO 33 far 0 38 0 - 6.7-7.8 HB3 GLU 37 - HB2 PRO 33 far 0 42 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1354 from aliabs.peaks (3.27, 2.05, 32.05 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1355 from aliabs.peaks (3.54, 2.05, 32.05 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PHE 45 - HB2 PRO 52 far 0 93 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1357 from aliabs.peaks (4.10, 1.94, 32.05 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HA VAL 53 - HB3 PRO 52 far 0 76 0 - 4.7-5.0 HA THR 99 - HB3 PRO 98 far 0 76 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 1358 from aliabs.peaks (2.05, 1.94, 32.05 ppm; 3.02 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 98 + HB3 PRO 98 OK 80 80 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 76 76 100 100 3.0-3.0 2.3=100 HB3 GLN 62 - HB3 PRO 98 far 0 78 0 - 8.9-10.1 HD2 ARG 49 - HB3 PRO 52 far 0 63 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1359 from aliabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 70 70 - 100 Peak 1360 from aliabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 71 71 - 100 Reference assignment not found: HG2 PRO 52 - HB3 PRO 52 Peak 1361 from aliabs.peaks (2.00, 1.94, 32.05 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 59 - HB3 PRO 98 far 0 77 0 - 7.7-8.8 QE MET 11 - HB3 PRO 98 far 0 79 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1362 from aliabs.peaks (3.27, 1.94, 32.05 ppm; 6.65 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 ARG 89 - HB3 PRO 98 far 0 63 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1363 from aliabs.peaks (3.54, 1.94, 32.05 ppm; 6.29 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1365 from aliabs.peaks (4.10, 1.94, 27.30 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HG2 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HA VAL 53 + HG2 PRO 52 OK 64 76 100 84 5.3-6.9 9845/1.8=56, 3.0/6494=35...(7) HA LEU 132 + HG13 ILE 83 OK 28 30 100 93 5.6-6.8 10010/2.1=74...(5) HB THR 110 - HG13 ILE 83 far 0 53 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1366 from aliabs.peaks (2.05, 1.94, 27.30 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HG2 PRO 12 far 4 89 5 - 3.5-13.3 HB3 GLN 62 - HG3 PRO 12 far 4 74 5 - 3.5-14.8 HB2 LEU 26 - HG3 PRO 12 far 0 43 0 - 9.0-23.9 HD2 ARG 49 - HG2 PRO 52 far 0 63 0 - 9.2-11.4 HG3 PRO 98 - HG3 PRO 12 far 0 77 0 - 9.3-15.8 HG3 PRO 98 - HG2 PRO 12 far 0 91 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1367 from aliabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 86 86 - 100 HG3 PRO 12 + HG3 PRO 12 OK 67 67 - 100 HG13 ILE 83 + HG13 ILE 83 OK 51 51 - 100 Reference assignment not found: HB3 PRO 52 - HG2 PRO 52 Peak 1368 from aliabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 87 87 - 100 HG3 PRO 12 + HG3 PRO 12 OK 65 65 - 100 HG13 ILE 83 + HG13 ILE 83 OK 50 50 - 100 Peak 1369 from aliabs.peaks (2.00, 1.94, 27.30 ppm; 2.63 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 + HG2 PRO 12 OK 63 91 80 86 2.0-4.5 11046/2.3=25...(17) QE MET 11 - HG3 PRO 12 far 8 76 10 - 2.9-4.7 QE MET 113 - HG13 ILE 83 far 0 53 0 - 5.2-6.4 HB VAL 63 - HG3 PRO 12 far 0 76 0 - 5.3-18.2 HB VAL 63 - HG2 PRO 12 far 0 91 0 - 5.6-16.7 HB ILE 56 - HG3 PRO 12 far 0 68 0 - 7.4-20.2 HB ILE 56 - HG2 PRO 12 far 0 83 0 - 7.9-18.8 QE MET 59 - HG13 ILE 83 far 0 51 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1370 from aliabs.peaks (3.27, 1.94, 27.30 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 TRP 17 - HG3 PRO 12 far 0 45 0 - 6.5-10.8 HB2 TYR 112 - HG13 ILE 83 far 0 47 0 - 7.3-7.9 HB3 TRP 17 - HG2 PRO 12 far 0 57 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 1371 from aliabs.peaks (3.54, 1.94, 27.30 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 77 - HG13 ILE 83 far 0 37 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1373 from aliabs.peaks (4.10, 2.00, 27.30 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HG3 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 110 + HB2 GLN 111 OK 97 97 100 99 4.3-5.1 3598/3.9=57, 9284/3.0=48...(18) HA VAL 53 - HG3 PRO 52 far 0 76 0 - 5.3-6.9 Violated in 0 structures by 0.00 A. Peak 1374 from aliabs.peaks (2.05, 2.00, 27.30 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 - HG3 PRO 52 far 0 63 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1375 from aliabs.peaks (1.94, 2.00, 27.30 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 67 0 - 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 1376 from aliabs.peaks (1.94, 2.00, 27.30 ppm; 2.65 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 64 0 - 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 1377 from aliabs.peaks (2.00, 2.00, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HG3 PRO 52 OK 100 100 - 100 HB2 GLN 111 + HB2 GLN 111 OK 97 97 - 100 Peak 1378 from aliabs.peaks (3.27, 2.00, 27.30 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 TYR 112 + HB2 GLN 111 OK 53 91 100 59 4.1-4.6 7366/7359=53, 7379/7388=11 Violated in 0 structures by 0.00 A. Peak 1379 from aliabs.peaks (3.54, 2.00, 27.30 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1382 from aliabs.peaks (4.08, 4.08, 62.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 Peak 1383 from aliabs.peaks (2.13, 4.08, 62.29 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 PRO 118 - HA VAL 53 far 0 92 0 - 9.2-10.9 HG2 PRO 118 - HA VAL 53 far 0 78 0 - 9.5-11.0 HG2 GLN 111 - HA VAL 53 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 1384 from aliabs.peaks (0.94, 4.08, 62.29 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 100 100 2.3-2.7 3.2=100 QG2 VAL 63 - HA VAL 53 far 0 87 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1385 from aliabs.peaks (1.03, 4.08, 62.29 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.2-2.6 3.2=100 QD2 LEU 116 - HA VAL 53 far 0 99 0 - 7.3-8.7 HG3 LYS 114 - HA VAL 53 far 0 68 0 - 8.2-9.7 QG2 THR 110 - HA VAL 53 far 0 90 0 - 9.0-10.6 QD1 LEU 116 - HA VAL 53 far 0 78 0 - 9.0-9.9 QD2 LEU 69 - HA VAL 53 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1387 from aliabs.peaks (4.08, 2.13, 30.41 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 52 + HB VAL 53 OK 43 76 100 57 4.3-5.1 10694/10489=23, 1383=20...(6) HD3 PRO 118 - HB VAL 53 far 0 98 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 1388 from aliabs.peaks (2.13, 2.13, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HB VAL 73 + HB VAL 73 OK 70 70 - 100 Peak 1389 from aliabs.peaks (0.94, 2.13, 30.41 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 91 + HB VAL 73 OK 70 70 100 100 3.5-3.8 8970/2.1=92, 8588/2.1=51...(32) HB2 LEU 108 - HB VAL 73 far 0 71 0 - 6.8-7.8 QG2 VAL 63 - HB VAL 53 far 0 87 0 - 7.8-9.1 QG1 VAL 63 - HB VAL 53 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1390 from aliabs.peaks (1.03, 2.13, 30.41 ppm; 4.00 A): 2 out of 10 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HB VAL 73 OK 42 51 95 87 4.1-4.7 10227/2.1=47...(6) HB2 LEU 116 - HB VAL 73 far 0 41 0 - 5.2-5.9 QD2 LEU 69 - HB VAL 73 far 0 71 0 - 5.4-5.7 QD2 LEU 116 - HB VAL 53 far 0 99 0 - 6.0-8.0 QD2 LEU 116 - HB VAL 73 far 0 72 0 - 6.1-6.7 QD1 LEU 116 - HB VAL 53 far 0 78 0 - 7.9-9.8 QD2 LEU 69 - HB VAL 53 far 0 99 0 - 9.0-10.8 HG3 LYS 114 - HB VAL 53 far 0 68 0 - 9.7-12.1 HB2 LEU 116 - HB VAL 53 far 0 65 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1392 from aliabs.peaks (4.08, 0.94, 22.18 ppm; 3.46 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.3-2.7 3.2=100 HA GLN 25 - QG1 VAL 63 far 0 37 0 - 4.1-4.5 HA LEU 26 - QG1 VAL 63 far 0 44 0 - 5.0-5.4 HA PRO 52 - QG1 VAL 53 far 0 76 0 - 5.2-5.5 HA LYS 24 - QG1 VAL 63 far 0 29 0 - 6.1-7.0 HA LEU 26 - QG1 VAL 53 far 0 87 0 - 7.8-8.4 HD3 PRO 118 - QG1 VAL 53 far 0 98 0 - 9.1-10.2 HB THR 110 - QG1 VAL 53 far 0 65 0 - 9.5-11.5 HA LYS 24 - QG1 VAL 53 far 0 63 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1393 from aliabs.peaks (2.13, 0.94, 22.18 ppm; 3.35 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 25 + QG1 VAL 63 OK 27 28 100 96 1.9-2.5 9867/2.1=52, ~9830=32...(20) HG LEU 29 - QG1 VAL 63 far 0 31 0 - 6.2-6.7 HG2 GLN 111 - QG1 VAL 53 far 0 100 0 - 7.4-9.3 HB3 GLN 25 - QG1 VAL 53 far 0 60 0 - 8.4-10.6 HG2 PRO 118 - QG1 VAL 53 far 0 78 0 - 8.7-9.8 HG3 PRO 118 - QG1 VAL 53 far 0 92 0 - 8.8-10.0 HG2 GLN 111 - QG1 VAL 63 far 0 58 0 - 9.0-10.7 HG LEU 29 - QG1 VAL 53 far 0 65 0 - 9.0-9.8 HB VAL 53 - QG1 VAL 63 far 0 58 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1394 from aliabs.peaks (0.94, 0.94, 22.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 QG1 VAL 63 + QG1 VAL 63 OK 57 57 - 100 Peak 1395 from aliabs.peaks (1.03, 0.94, 22.18 ppm; 2.86 A): 1 out of 12 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 116 - QG1 VAL 53 far 0 99 0 - 5.1-6.2 QD1 LEU 116 - QG1 VAL 53 far 0 78 0 - 6.5-7.3 QD2 LEU 69 - QG1 VAL 53 far 0 99 0 - 6.9-7.7 QD2 LEU 69 - QG1 VAL 63 far 0 55 0 - 7.9-8.3 QG2 THR 110 - QG1 VAL 53 far 0 90 0 - 8.0-9.4 HG3 LYS 114 - QG1 VAL 53 far 0 68 0 - 8.2-9.3 HB2 LEU 116 - QG1 VAL 53 far 0 65 0 - 8.4-9.2 QG2 VAL 53 - QG1 VAL 63 far 0 58 0 - 8.5-9.5 QD1 LEU 116 - QG1 VAL 63 far 0 38 0 - 8.7-10.0 QD2 LEU 116 - QG1 VAL 63 far 0 56 0 - 8.9-9.9 HG2 ARG 35 - QG1 VAL 63 far 0 29 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1397 from aliabs.peaks (4.08, 1.03, 20.95 ppm; 3.49 A): 2 out of 9 assignments used, quality = 1.00: * HA VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.2-2.6 3.2=100 HB THR 110 + QG2 THR 110 OK 41 41 100 100 2.1-2.1 2.1=100 HA PRO 52 - QG2 VAL 53 poor 19 76 35 72 3.2-4.6 3.6/1396=45...(11) HD3 PRO 118 - QG2 VAL 53 far 0 98 0 - 6.7-8.2 HB THR 110 - QG2 VAL 53 far 0 65 0 - 8.1-12.8 HD3 PRO 118 - QG2 THR 110 far 0 69 0 - 8.4-9.7 HA LEU 26 - QG2 VAL 53 far 0 87 0 - 8.7-10.1 HA VAL 53 - QG2 THR 110 far 0 73 0 - 9.0-10.6 HA LEU 132 - QG2 THR 110 far 0 73 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1398 from aliabs.peaks (2.13, 1.03, 20.95 ppm; 3.36 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 111 - QG2 THR 110 poor 15 73 20 - 3.1-6.3 HG3 PRO 118 - QG2 VAL 53 far 0 92 0 - 6.5-7.7 HG2 PRO 118 - QG2 VAL 53 far 0 78 0 - 6.6-7.6 HG2 GLN 111 - QG2 VAL 53 far 0 100 0 - 7.0-10.9 HB2 GLN 133 - QG2 THR 110 far 0 64 0 - 9.4-10.8 HG LEU 29 - QG2 VAL 53 far 0 65 0 - 9.5-11.2 HG3 PRO 118 - QG2 THR 110 far 0 62 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1399 from aliabs.peaks (0.94, 1.03, 20.95 ppm; 2.74 A): 1 out of 11 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QG2 VAL 53 far 0 87 0 - 6.8-7.6 HB2 LEU 108 - QG2 THR 110 far 0 70 0 - 7.3-8.2 QG1 VAL 53 - QG2 THR 110 far 0 73 0 - 8.0-9.4 QD2 LEU 29 - QG2 VAL 53 far 0 95 0 - 8.2-9.3 HB2 LEU 64 - QG2 THR 110 far 0 57 0 - 8.4-10.3 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 8.5-9.5 HB2 LEU 64 - QG2 VAL 53 far 0 87 0 - 8.6-10.8 QG2 ILE 91 - QG2 THR 110 far 0 69 0 - 9.1-10.1 QG2 VAL 63 - QG2 THR 110 far 0 57 0 - 9.5-11.2 QG2 ILE 91 - QG2 VAL 53 far 0 98 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1400 from aliabs.peaks (1.03, 1.03, 20.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 QG2 THR 110 + QG2 THR 110 OK 60 60 - 100 Peak 1401 from aliabs.peaks (4.71, 4.71, 54.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HA ARG 55 OK 100 100 - 100 HA LEU 116 + HA LEU 116 OK 75 75 - 100 Peak 1402 from aliabs.peaks (1.78, 4.71, 54.66 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 66 - HA LEU 116 far 0 59 0 - 6.5-8.4 HB2 ARG 124 - HA LEU 116 far 0 44 0 - 8.1-8.6 HG2 PRO 57 - HA ARG 55 far 0 89 0 - 8.2-8.6 HG LEU 66 - HA ARG 55 far 0 78 0 - 8.8-9.6 HG2 PRO 57 - HA LEU 116 far 0 68 0 - 9.4-10.3 HG LEU 39 - HA LEU 116 far 0 78 0 - 9.5-10.2 HB2 PRO 12 - HA ARG 55 far 0 73 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 1403 from aliabs.peaks (1.56, 4.71, 54.66 ppm; 5.15 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 LEU 66 - HA LEU 116 far 0 59 0 - 7.2-7.8 HB3 LEU 79 - HA LEU 116 far 0 78 0 - 7.9-9.1 HG3 ARG 124 - HA LEU 116 far 0 55 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 1404 from aliabs.peaks (1.56, 4.71, 54.66 ppm; 5.15 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 HB2 LEU 66 - HA LEU 116 far 0 55 0 - 7.2-7.8 HB3 LEU 79 - HA LEU 116 far 0 80 0 - 7.9-9.1 HG3 ARG 124 - HA LEU 116 far 0 50 0 - 8.0-10.8 HB2 GLU 122 - HA LEU 116 far 0 46 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 1408 from aliabs.peaks (4.71, 1.78, 32.59 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1409 from aliabs.peaks (1.78, 1.78, 32.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 55 + HB3 ARG 55 OK 100 100 - 100 Peak 1410 from aliabs.peaks (1.56, 1.78, 32.59 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1411 from aliabs.peaks (1.56, 1.78, 32.59 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1412 from aliabs.peaks (3.20, 1.78, 32.59 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1413 from aliabs.peaks (3.20, 1.78, 32.59 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1415 from aliabs.peaks (4.71, 1.56, 26.43 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA THR 51 - HG2 ARG 55 far 0 89 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 1416 from aliabs.peaks (1.78, 1.56, 26.43 ppm; 3.25 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 83 - HG3 ARG 109 far 0 35 0 - 4.5-5.3 HB ILE 83 - HG2 ARG 109 far 0 68 0 - 4.5-4.9 HD3 LYS 86 - HG3 ARG 109 far 0 30 0 - 6.8-10.7 HG2 PRO 57 - HG2 ARG 55 far 0 89 0 - 7.0-10.0 HG2 PRO 57 - HG3 ARG 55 far 0 88 0 - 7.5-10.3 HD3 LYS 86 - HG2 ARG 109 far 0 59 0 - 7.5-11.2 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 9.1-12.4 HB3 ARG 145 - HG3 ARG 109 far 0 37 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 1417 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 75 75 - 100 HG3 ARG 109 + HG3 ARG 109 OK 29 29 - 100 Peak 1418 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 75 75 - 100 HG3 ARG 109 + HG3 ARG 109 OK 27 27 - 100 Reference assignment not found: HG3 ARG 55 - HG2 ARG 55 Peak 1419 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 15 assignments used, quality = 1.00: * HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HD3 ARG 140 - HG3 ARG 109 far 0 33 0 - 7.2-10.6 HD2 ARG 140 - HG3 ARG 109 far 0 33 0 - 7.2-10.9 HB3 TYR 117 - HG3 ARG 109 far 0 34 0 - 7.2-10.6 HB3 TYR 117 - HG2 ARG 109 far 0 66 0 - 7.5-9.2 HD2 ARG 144 - HG3 ARG 109 far 0 31 0 - 7.9-24.0 HA VAL 73 - HG2 ARG 109 far 0 76 0 - 8.1-9.6 HD3 ARG 140 - HG2 ARG 109 far 0 64 0 - 8.3-12.1 HD3 ARG 144 - HG3 ARG 109 far 0 35 0 - 8.5-23.4 HD2 ARG 140 - HG2 ARG 109 far 0 64 0 - 8.8-12.3 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 9.1-10.6 HD2 ARG 144 - HG2 ARG 109 far 0 61 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1420 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 15 assignments used, quality = 1.00: * HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 ARG 140 - HG3 ARG 109 far 0 28 0 - 7.2-10.6 HD2 ARG 140 - HG3 ARG 109 far 0 28 0 - 7.2-10.9 HB3 TYR 117 - HG3 ARG 109 far 0 29 0 - 7.2-10.6 HB3 TYR 117 - HG2 ARG 109 far 0 58 0 - 7.5-9.2 HD2 ARG 144 - HG3 ARG 109 far 0 35 0 - 7.9-24.0 HA VAL 73 - HG2 ARG 109 far 0 75 0 - 8.1-9.6 HD3 ARG 140 - HG2 ARG 109 far 0 56 0 - 8.3-12.1 HD3 ARG 144 - HG3 ARG 109 far 0 38 0 - 8.5-23.4 HD2 ARG 140 - HG2 ARG 109 far 0 56 0 - 8.8-12.3 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 9.1-10.6 HD2 ARG 144 - HG2 ARG 109 far 0 68 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1422 from aliabs.peaks (4.71, 1.56, 26.43 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-3.6 3.9=100 HA THR 51 - HG2 ARG 55 far 0 88 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 1423 from aliabs.peaks (1.78, 1.56, 26.43 ppm; 3.24 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 83 - HG2 ARG 109 far 0 67 0 - 4.5-4.9 HG2 PRO 57 - HG2 ARG 55 far 0 88 0 - 7.0-10.0 HG2 PRO 57 - HG3 ARG 55 far 0 89 0 - 7.5-10.3 HD3 LYS 86 - HG2 ARG 109 far 0 58 0 - 7.5-11.2 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 1424 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 74 74 - 100 Reference assignment not found: HG2 ARG 55 - HG3 ARG 55 Peak 1425 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 Peak 1426 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 9 assignments used, quality = 1.00: * HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG2 ARG 109 far 0 64 0 - 7.5-9.2 HA VAL 73 - HG2 ARG 109 far 0 74 0 - 8.1-9.6 HD3 ARG 140 - HG2 ARG 109 far 0 62 0 - 8.3-12.1 HD2 ARG 140 - HG2 ARG 109 far 0 62 0 - 8.8-12.3 HD2 ARG 144 - HG2 ARG 109 far 0 59 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1427 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 9 assignments used, quality = 1.00: * HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HB3 TYR 117 - HG2 ARG 109 far 0 56 0 - 7.5-9.2 HA VAL 73 - HG2 ARG 109 far 0 73 0 - 8.1-9.6 HD3 ARG 140 - HG2 ARG 109 far 0 54 0 - 8.3-12.1 HD2 ARG 140 - HG2 ARG 109 far 0 54 0 - 8.8-12.3 HD2 ARG 144 - HG2 ARG 109 far 0 67 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 1429 from aliabs.peaks (4.71, 3.20, 43.06 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD2 ARG 55 OK 100 100 100 100 3.2-4.9 5.3=97, 1406/1.8=48...(11) HA ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.6-4.9 5.3=97, 1405/1.8=48...(11) HA THR 51 - HD3 ARG 55 far 0 86 0 - 8.2-14.6 HA THR 51 - HD2 ARG 55 far 0 89 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 1430 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.79 A increased from 3.37 A): 2 out of 17 assignments used, quality = 1.00: * HB3 ARG 55 + HD2 ARG 55 OK 99 100 100 99 2.0-4.2 3.9=89, 1416/3.0=37...(11) HB3 ARG 55 + HD3 ARG 55 OK 98 99 100 99 2.1-4.2 3.9=89, 1416/3.0=37...(11) HB3 ARG 145 - HD3 ARG 140 far 0 63 0 - 4.7-20.4 HD3 LYS 86 - HD3 ARG 144 far 0 56 0 - 5.0-16.5 HB3 ARG 145 - HD3 ARG 144 far 0 68 0 - 5.0-8.9 HB3 ARG 145 - HD2 ARG 144 far 0 52 0 - 5.5-9.1 HB3 ARG 145 - HD2 ARG 140 far 0 63 0 - 5.6-19.6 HD3 LYS 86 - HD2 ARG 144 far 0 43 0 - 5.8-16.7 HG2 PRO 57 - HD2 ARG 55 far 0 89 0 - 7.3-11.6 HB3 ARG 145 - HD3 ARG 141 far 0 82 0 - 7.6-17.6 HG2 PRO 57 - HD3 ARG 55 far 0 86 0 - 8.2-11.5 HB3 ARG 145 - HD2 ARG 141 far 0 85 0 - 8.5-17.4 HD3 LYS 86 - HD3 ARG 141 far 0 69 0 - 9.1-13.7 HD3 LYS 86 - HD2 ARG 141 far 0 72 0 - 9.2-12.5 HB ILE 83 - HD2 ARG 140 far 0 60 0 - 9.8-11.9 HB ILE 83 - HD3 ARG 140 far 0 60 0 - 9.9-11.7 HG LEU 66 - HD3 ARG 55 far 0 75 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 1431 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 28 assignments used, quality = 1.00: * HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 3 54 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 54 5 - 3.7-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 69 0 - 4.5-9.5 HG2 ARG 145 - HD3 ARG 144 far 0 69 0 - 5.1-10.3 HG2 ARG 145 - HD3 ARG 140 far 0 65 0 - 5.1-20.5 HG3 ARG 145 - HD2 ARG 140 far 0 65 0 - 6.3-20.3 HG3 ARG 145 - HD3 ARG 140 far 0 65 0 - 6.4-21.5 HG2 ARG 145 - HD2 ARG 140 far 0 65 0 - 6.7-19.9 HG3 ARG 109 - HD3 ARG 140 far 0 50 0 - 7.2-10.6 HG3 ARG 109 - HD2 ARG 140 far 0 50 0 - 7.2-10.9 HG2 ARG 145 - HD2 ARG 141 far 0 86 0 - 7.9-18.1 HG3 ARG 109 - HD2 ARG 144 far 0 41 0 - 7.9-24.0 QB ALA 135 - HD3 ARG 141 far 0 63 0 - 8.0-11.1 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.2-9.9 HG3 ARG 145 - HD2 ARG 141 far 0 86 0 - 8.2-19.1 QB ALA 135 - HD3 ARG 140 far 0 47 0 - 8.3-9.7 HG2 ARG 145 - HD3 ARG 141 far 0 84 0 - 8.3-19.2 HG2 ARG 109 - HD3 ARG 140 far 0 67 0 - 8.3-12.1 QB ALA 135 - HD2 ARG 140 far 0 47 0 - 8.4-9.5 HG3 ARG 109 - HD3 ARG 144 far 0 54 0 - 8.5-23.4 HG2 ARG 109 - HD2 ARG 140 far 0 67 0 - 8.8-12.3 HG3 ARG 145 - HD3 ARG 141 far 0 84 0 - 8.9-18.0 HG2 ARG 109 - HD2 ARG 144 far 0 55 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 38 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1432 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.32 A): 4 out of 28 assignments used, quality = 1.00: * HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 3 52 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 52 5 - 3.7-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 68 0 - 4.5-9.5 HG2 ARG 145 - HD3 ARG 144 far 0 68 0 - 5.1-10.3 HG2 ARG 145 - HD3 ARG 140 far 0 63 0 - 5.1-20.5 HG3 ARG 145 - HD2 ARG 140 far 0 63 0 - 6.3-20.3 HG3 ARG 145 - HD3 ARG 140 far 0 63 0 - 6.4-21.5 HG2 ARG 145 - HD2 ARG 140 far 0 63 0 - 6.7-19.9 HG3 ARG 109 - HD3 ARG 140 far 0 47 0 - 7.2-10.6 HG3 ARG 109 - HD2 ARG 140 far 0 47 0 - 7.2-10.9 HG2 ARG 145 - HD2 ARG 141 far 0 85 0 - 7.9-18.1 HG3 ARG 109 - HD2 ARG 144 far 0 38 0 - 7.9-24.0 QB ALA 135 - HD3 ARG 141 far 0 67 0 - 8.0-11.1 QB ALA 135 - HD2 ARG 141 far 0 70 0 - 8.2-9.9 HG3 ARG 145 - HD2 ARG 141 far 0 85 0 - 8.2-19.1 QB ALA 135 - HD3 ARG 140 far 0 50 0 - 8.3-9.7 HG2 ARG 145 - HD3 ARG 141 far 0 82 0 - 8.3-19.2 HG2 ARG 109 - HD3 ARG 140 far 0 66 0 - 8.3-12.1 QB ALA 135 - HD2 ARG 140 far 0 50 0 - 8.4-9.5 HG3 ARG 109 - HD3 ARG 144 far 0 51 0 - 8.5-23.4 HG2 ARG 109 - HD2 ARG 140 far 0 66 0 - 8.8-12.3 HG3 ARG 145 - HD3 ARG 141 far 0 82 0 - 8.9-18.0 HG2 ARG 109 - HD2 ARG 144 far 0 55 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 41 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1433 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 98 98 - 100 HD2 ARG 141 + HD2 ARG 141 OK 89 89 - 100 HD3 ARG 141 + HD3 ARG 141 OK 85 85 - 100 HD3 ARG 144 + HD3 ARG 144 OK 65 65 - 100 HD2 ARG 140 + HD2 ARG 140 OK 56 56 - 100 HD3 ARG 140 + HD3 ARG 140 OK 56 56 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Peak 1434 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 99 99 - 100 HD2 ARG 141 + HD2 ARG 141 OK 87 87 - 100 HD3 ARG 141 + HD3 ARG 141 OK 81 81 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 HD2 ARG 140 + HD2 ARG 140 OK 49 49 - 100 HD3 ARG 140 + HD3 ARG 140 OK 49 49 - 100 Reference assignment not found: HD3 ARG 55 - HD2 ARG 55 Peak 1436 from aliabs.peaks (4.71, 3.20, 43.06 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.6-4.9 5.3=97, 2.9/1430=51...(11) HA ARG 55 + HD2 ARG 55 OK 99 99 100 100 3.2-4.9 5.3=97, 1406/1.8=48...(11) HA THR 51 - HD3 ARG 55 far 0 89 0 - 8.2-14.6 HA THR 51 - HD2 ARG 55 far 0 86 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 1437 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.77 A increased from 3.35 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 99 100 100 99 2.1-4.2 3.9=87, 1416/3.0=37...(11) HB3 ARG 55 + HD2 ARG 55 OK 98 99 100 99 2.0-4.2 3.9=87, 1416/3.0=37...(11) HD3 LYS 86 - HD3 ARG 144 far 0 66 0 - 5.0-16.5 HB3 ARG 145 - HD3 ARG 144 far 0 79 0 - 5.0-8.9 HB3 ARG 145 - HD2 ARG 144 far 0 68 0 - 5.5-9.1 HD3 LYS 86 - HD2 ARG 144 far 0 56 0 - 5.8-16.7 HG2 PRO 57 - HD2 ARG 55 far 0 86 0 - 7.3-11.6 HB3 ARG 145 - HD3 ARG 141 far 0 73 0 - 7.6-17.6 HG2 PRO 57 - HD3 ARG 55 far 0 89 0 - 8.2-11.5 HB3 ARG 145 - HD2 ARG 141 far 0 81 0 - 8.5-17.4 HD3 LYS 86 - HD3 ARG 141 far 0 61 0 - 9.1-13.7 HD3 LYS 86 - HD2 ARG 141 far 0 68 0 - 9.2-12.5 HG LEU 66 - HD3 ARG 55 far 0 78 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 1438 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 18 assignments used, quality = 1.00: * HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 3 69 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 69 5 - 3.7-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 81 0 - 4.5-9.5 HG2 ARG 145 - HD3 ARG 144 far 0 81 0 - 5.1-10.3 HG2 ARG 145 - HD2 ARG 141 far 0 82 0 - 7.9-18.1 HG3 ARG 109 - HD2 ARG 144 far 0 54 0 - 7.9-24.0 QB ALA 135 - HD3 ARG 141 far 0 55 0 - 8.0-11.1 QB ALA 135 - HD2 ARG 141 far 0 62 0 - 8.2-9.9 HG3 ARG 145 - HD2 ARG 141 far 0 82 0 - 8.2-19.1 HG2 ARG 145 - HD3 ARG 141 far 0 75 0 - 8.3-19.2 HG3 ARG 109 - HD3 ARG 144 far 0 64 0 - 8.5-23.4 HG3 ARG 145 - HD3 ARG 141 far 0 75 0 - 8.9-18.0 HG2 ARG 109 - HD2 ARG 144 far 0 71 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 51 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1439 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 18 assignments used, quality = 1.00: * HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 3 68 5 - 3.0-10.2 HG2 ARG 145 - HD2 ARG 144 far 3 68 5 - 3.7-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 79 0 - 4.5-9.5 HG2 ARG 145 - HD3 ARG 144 far 0 79 0 - 5.1-10.3 HG2 ARG 145 - HD2 ARG 141 far 0 81 0 - 7.9-18.1 HG3 ARG 109 - HD2 ARG 144 far 0 51 0 - 7.9-24.0 QB ALA 135 - HD3 ARG 141 far 0 59 0 - 8.0-11.1 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.2-9.9 HG3 ARG 145 - HD2 ARG 141 far 0 81 0 - 8.2-19.1 HG2 ARG 145 - HD3 ARG 141 far 0 73 0 - 8.3-19.2 HG3 ARG 109 - HD3 ARG 144 far 0 60 0 - 8.5-23.4 HG3 ARG 145 - HD3 ARG 141 far 0 73 0 - 8.9-18.0 HG2 ARG 109 - HD2 ARG 144 far 0 71 0 - 9.6-22.7 QB ALA 135 - HD2 ARG 144 far 0 54 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1440 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 99 99 - 100 HD2 ARG 141 + HD2 ARG 141 OK 85 85 - 100 HD3 ARG 141 + HD3 ARG 141 OK 76 76 - 100 HD3 ARG 144 + HD3 ARG 144 OK 76 76 - 100 HD2 ARG 144 + HD2 ARG 144 OK 58 58 - 100 Reference assignment not found: HD2 ARG 55 - HD3 ARG 55 Peak 1441 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 98 98 - 100 HD2 ARG 141 + HD2 ARG 141 OK 83 83 - 100 HD3 ARG 144 + HD3 ARG 144 OK 81 81 - 100 HD3 ARG 141 + HD3 ARG 141 OK 72 72 - 100 HD2 ARG 144 + HD2 ARG 144 OK 65 65 - 100 Peak 1444 from aliabs.peaks (4.34, 4.34, 56.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 56 + HA ILE 56 OK 100 100 - 100 Peak 1446 from aliabs.peaks (0.89, 4.34, 56.11 ppm; 5.35 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HA ILE 56 OK 100 100 100 100 2.2-2.6 3.2=100 QD1 LEU 64 - HA ILE 56 far 0 78 0 - 6.7-7.3 HB2 LEU 64 - HA ILE 56 far 0 60 0 - 6.9-8.0 QD1 LEU 97 - HA ILE 56 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1452 from aliabs.peaks (1.99, 1.99, 36.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 56 + HB ILE 56 OK 100 100 - 100 Peak 1453 from aliabs.peaks (0.89, 1.99, 36.97 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HB ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 64 - HB ILE 56 far 0 78 0 - 6.8-7.9 HB2 LEU 64 - HB ILE 56 far 0 60 0 - 6.8-8.4 QD1 LEU 97 - HB ILE 56 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1454 from aliabs.peaks (1.19, 1.99, 36.97 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 97 97 100 100 4.4-5.2 ~10911=94, ~10595=91...(27) HG13 ILE 56 + HB ILE 56 OK 95 95 100 100 2.6-3.0 3.0=100 QG2 THR 18 - HB ILE 56 far 5 100 5 - 4.9-12.6 QG2 THR 107 - HB ILE 56 far 0 63 0 - 7.9-9.2 QD1 LEU 69 - HB ILE 56 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1455 from aliabs.peaks (1.20, 1.99, 36.97 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.6-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 100 100 100 100 4.4-5.2 ~10911=94, ~10595=91...(27) HG12 ILE 56 + HB ILE 56 OK 95 95 100 100 2.3-3.0 3.0=100 QG2 THR 18 - HB ILE 56 far 5 90 5 - 4.9-12.6 QG2 THR 107 - HB ILE 56 far 0 92 0 - 7.9-9.2 QD1 LEU 69 - HB ILE 56 far 0 83 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1456 from aliabs.peaks (0.65, 1.99, 36.97 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 64 - HB ILE 56 far 5 100 5 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 1458 from aliabs.peaks (4.34, 0.89, 17.29 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.2-2.6 3.2=100 HA ASP 65 - QG2 ILE 56 far 0 83 0 - 4.4-5.2 HA ARG 144 - QG2 ILE 136 far 0 36 0 - 7.6-14.2 HA THR 18 - QG2 ILE 56 far 0 68 0 - 7.7-12.9 HA PRO 12 - QG2 ILE 56 far 0 97 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 1459 from aliabs.peaks (1.99, 0.89, 17.29 ppm; 2.73 A): 3 out of 13 assignments used, quality = 1.00: * HB ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 63 + QG2 ILE 56 OK 60 89 95 72 2.0-3.5 3.0/10608=16...(16) QE MET 59 + QG2 ILE 101 OK 45 80 65 86 2.6-4.7 9200/10181=30...(20) QE MET 113 - QG2 ILE 136 poor 12 48 25 - 3.1-4.0 QE MET 59 - QG2 ILE 56 far 0 81 0 - 5.7-7.3 HB2 GLN 111 - QG2 ILE 56 far 0 99 0 - 6.0-6.9 QE MET 11 - QG2 ILE 101 far 0 98 0 - 7.3-10.8 HB2 GLN 111 - QG2 ILE 101 far 0 99 0 - 7.7-8.5 HB2 GLU 142 - QG2 ILE 136 far 0 60 0 - 7.8-8.5 QE MET 11 - QG2 ILE 56 far 0 99 0 - 7.8-12.2 QE MET 59 - QG2 ILE 136 far 0 42 0 - 9.1-10.1 HB2 GLN 111 - QG2 ILE 136 far 0 59 0 - 9.7-10.7 HB3 MET 11 - QG2 ILE 101 far 0 73 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 1460 from aliabs.peaks (0.89, 0.89, 17.29 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 60 60 - 100 Peak 1461 from aliabs.peaks (1.19, 0.89, 17.29 ppm; 3.38 A): 4 out of 14 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 HG13 ILE 56 + QG2 ILE 56 OK 95 95 100 100 2.4-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 94 97 100 96 2.7-3.6 ~10911=26, 2.1/3215=26...(24) QG2 THR 107 + QG2 ILE 101 OK 27 62 55 78 3.5-4.1 2.1/10429=28, ~9179=18...(14) QG2 THR 92 - QG2 ILE 101 far 0 59 0 - 4.4-4.9 QG2 THR 107 - QG2 ILE 56 far 0 63 0 - 5.6-6.5 QG2 THR 18 - QG2 ILE 56 far 0 100 0 - 5.7-11.6 QD1 LEU 69 - QG2 ILE 56 far 0 99 0 - 6.3-7.1 HB3 LEU 108 - QG2 ILE 101 far 0 99 0 - 7.1-7.9 QD1 LEU 69 - QG2 ILE 101 far 0 99 0 - 7.3-7.7 QG2 THR 92 - QG2 ILE 56 far 0 60 0 - 8.1-8.7 QG2 THR 107 - QG2 ILE 136 far 0 31 0 - 8.3-9.0 HB3 LEU 108 - QG2 ILE 136 far 0 60 0 - 8.4-9.2 HB3 LEU 108 - QG2 ILE 56 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1462 from aliabs.peaks (1.20, 0.89, 17.29 ppm; 3.19 A): 3 out of 12 assignments used, quality = 1.00: * HG13 ILE 56 + QG2 ILE 56 OK 99 100 100 99 2.4-3.2 3.2=99 QD1 LEU 26 + QG2 ILE 56 OK 94 100 100 94 2.7-3.6 2.1/3215=23, ~10911=22...(23) HG12 ILE 56 + QG2 ILE 56 OK 94 95 100 99 2.1-3.2 3.2=99 QG2 THR 107 - QG2 ILE 101 poor 18 91 25 80 3.5-4.1 11044/9169=27...(14) QG2 THR 107 - QG2 ILE 56 far 0 92 0 - 5.6-6.5 QG2 THR 18 - QG2 ILE 56 far 0 90 0 - 5.7-11.6 QD1 LEU 69 - QG2 ILE 56 far 0 83 0 - 6.3-7.1 HB3 LEU 108 - QG2 ILE 101 far 0 98 0 - 7.1-7.9 QD1 LEU 69 - QG2 ILE 101 far 0 82 0 - 7.3-7.7 QG2 THR 107 - QG2 ILE 136 far 0 51 0 - 8.3-9.0 HB3 LEU 108 - QG2 ILE 136 far 0 58 0 - 8.4-9.2 HB3 LEU 108 - QG2 ILE 56 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1463 from aliabs.peaks (0.65, 0.89, 17.29 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 56 + QG2 ILE 56 OK 100 100 100 100 1.8-2.4 1463=100, 1479/3.2=31...(20) QD2 LEU 64 + QG2 ILE 56 OK 40 100 45 90 3.2-4.0 1843/11010=38...(19) QD2 LEU 79 - QG2 ILE 136 far 0 54 0 - 6.1-6.7 QD2 LEU 64 - QG2 ILE 101 far 0 99 0 - 6.1-7.0 HB3 LEU 116 - QG2 ILE 56 far 0 73 0 - 9.4-10.4 QD2 LEU 64 - QG2 ILE 136 far 0 60 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1466 from aliabs.peaks (1.99, 1.19, 26.58 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 63 + HG12 ILE 56 OK 89 89 100 100 4.4-5.2 ~9866=97, ~11202=77...(11) HB ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.6-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 69 69 100 100 5.3-5.8 ~9866=97, 8356/1.8=83...(11) HB2 GLN 111 - HG12 ILE 56 far 0 99 0 - 8.2-11.1 QE MET 59 - HG12 ILE 56 far 0 81 0 - 8.5-11.6 HB2 GLN 111 - HG13 ILE 56 far 0 81 0 - 8.8-10.0 QE MET 59 - HG13 ILE 56 far 0 61 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1467 from aliabs.peaks (0.89, 1.19, 26.58 ppm; 5.40 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.4-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 78 0 - 6.2-8.7 QD1 LEU 64 - HG13 ILE 56 far 0 59 0 - 6.7-7.9 HB2 LEU 64 - HG12 ILE 56 far 0 60 0 - 7.5-9.7 HB2 LEU 64 - HG13 ILE 56 far 0 44 0 - 8.0-9.1 HB3 LEU 42 - HG13 ILE 56 far 0 61 0 - 8.6-10.1 HB3 LEU 42 - HG12 ILE 56 far 0 81 0 - 8.9-11.3 QD1 LEU 97 - HG12 ILE 56 far 0 100 0 - 9.4-11.3 QD1 LEU 97 - HG13 ILE 56 far 0 83 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1468 from aliabs.peaks (1.19, 1.19, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 75 75 - 100 Peak 1469 from aliabs.peaks (1.20, 1.19, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 56 + HG12 ILE 56 OK 95 95 - 100 HG13 ILE 56 + HG13 ILE 56 OK 84 84 - 100 Reference assignment not found: HG13 ILE 56 - HG12 ILE 56 Peak 1470 from aliabs.peaks (0.65, 1.19, 26.58 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG13 ILE 56 far 0 83 0 - 5.5-6.7 QD2 LEU 64 - HG12 ILE 56 far 0 100 0 - 5.5-7.7 Violated in 0 structures by 0.00 A. Peak 1473 from aliabs.peaks (1.99, 1.20, 26.58 ppm; 6.36 A): 4 out of 8 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.6-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 89 89 100 100 5.3-5.8 ~9866=93, 8356/1.8=82...(11) HB ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.3-3.0 3.0=100 HB VAL 63 + HG12 ILE 56 OK 68 69 100 100 4.4-5.2 ~9866=93, ~11202=70...(10) HB2 GLN 111 - HG12 ILE 56 far 0 81 0 - 8.2-11.1 QE MET 59 - HG12 ILE 56 far 0 61 0 - 8.5-11.6 HB2 GLN 111 - HG13 ILE 56 far 0 99 0 - 8.8-10.0 QE MET 59 - HG13 ILE 56 far 0 81 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1474 from aliabs.peaks (0.89, 1.20, 26.58 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.1-3.2 3.2=100 QD1 LEU 64 + HG13 ILE 56 OK 35 78 45 100 6.7-7.9 ~10622=76, ~11010=76...(13) QD1 LEU 64 - HG12 ILE 56 far 9 59 15 - 6.2-8.7 HB2 LEU 64 - HG12 ILE 56 far 0 44 0 - 7.5-9.7 HB2 LEU 64 - HG13 ILE 56 far 0 60 0 - 8.0-9.1 HB3 LEU 42 - HG13 ILE 56 far 0 81 0 - 8.6-10.1 HB3 LEU 42 - HG12 ILE 56 far 0 61 0 - 8.9-11.3 QD1 LEU 97 - HG12 ILE 56 far 0 83 0 - 9.4-11.3 QD1 LEU 97 - HG13 ILE 56 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1475 from aliabs.peaks (1.19, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG13 ILE 56 + HG13 ILE 56 OK 95 95 - 100 HG12 ILE 56 + HG12 ILE 56 OK 84 84 - 100 Reference assignment not found: HG12 ILE 56 - HG13 ILE 56 Peak 1476 from aliabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 75 75 - 100 Peak 1477 from aliabs.peaks (0.65, 1.20, 26.58 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG13 ILE 56 far 0 100 0 - 5.5-6.7 QD2 LEU 64 - HG12 ILE 56 far 0 83 0 - 5.5-7.7 Violated in 0 structures by 0.00 A. Peak 1479 from aliabs.peaks (4.34, 0.65, 10.93 ppm; 5.85 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.3-3.9 4.2=100 HA ASP 65 + QD1 ILE 56 OK 79 83 100 96 4.7-5.7 10901/10595=77...(7) HA THR 18 - QD1 ILE 56 far 0 68 0 - 6.6-12.7 HA PRO 12 - QD1 ILE 56 far 0 97 0 - 9.2-16.9 Violated in 0 structures by 0.00 A. Peak 1480 from aliabs.peaks (1.99, 0.65, 10.93 ppm; 5.52 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 HB VAL 63 + QD1 ILE 56 OK 89 89 100 100 3.0-4.5 2.1/9866=87...(14) HB2 GLN 111 - QD1 ILE 56 far 0 99 0 - 6.8-9.2 QE MET 59 - QD1 ILE 56 far 0 81 0 - 7.8-9.2 QE MET 11 - QD1 ILE 56 far 0 99 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 1481 from aliabs.peaks (0.89, 0.65, 10.93 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.8-2.4 3.1=100 QD1 LEU 64 - QD1 ILE 56 far 0 78 0 - 4.8-6.4 HB2 LEU 64 - QD1 ILE 56 far 0 60 0 - 5.9-7.5 QD1 LEU 97 - QD1 ILE 56 far 0 100 0 - 6.9-8.9 HB3 LEU 42 - QD1 ILE 56 far 0 81 0 - 7.1-8.5 QD1 ILE 101 - QD1 ILE 56 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1482 from aliabs.peaks (1.19, 0.65, 10.93 ppm; 5.13 A): 3 out of 7 assignments used, quality = 1.00: * HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 97 97 100 100 1.8-2.1 2.1/10595=100...(34) HG13 ILE 56 + QD1 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 QG2 THR 18 - QD1 ILE 56 far 5 100 5 - 5.3-11.3 QG2 THR 107 - QD1 ILE 56 far 0 63 0 - 6.9-9.0 QD1 LEU 69 - QD1 ILE 56 far 0 99 0 - 6.9-8.7 QG2 THR 92 - QD1 ILE 56 far 0 60 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1483 from aliabs.peaks (1.20, 0.65, 10.93 ppm; 5.42 A): 3 out of 6 assignments used, quality = 1.00: * HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 100 100 100 100 1.8-2.1 2.1/10595=100...(34) HG12 ILE 56 + QD1 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 QG2 THR 18 - QD1 ILE 56 far 5 90 5 - 5.3-11.3 QG2 THR 107 - QD1 ILE 56 far 0 92 0 - 6.9-9.0 QD1 LEU 69 - QD1 ILE 56 far 0 83 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 1484 from aliabs.peaks (0.65, 0.65, 10.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 56 + QD1 ILE 56 OK 100 100 - 100 Peak 1485 from aliabs.peaks (4.34, 3.36, 49.79 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.2 3.8=100 HA ILE 56 + HD3 PRO 57 OK 97 97 100 100 2.3-2.3 3.8=100 HA ASP 65 - HD2 PRO 57 far 0 83 0 - 6.8-7.4 HA ASP 65 - HD3 PRO 57 far 0 77 0 - 8.5-9.1 HA THR 18 - HD3 PRO 57 far 0 63 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 1486 from aliabs.peaks (3.36, 4.34, 56.11 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.2 3.8=100 HD3 PRO 57 + HA ILE 56 OK 99 99 100 100 2.3-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1487 from aliabs.peaks (4.34, 3.37, 49.79 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 97 97 100 100 2.1-2.2 3.8=100 HA ASP 65 - HD2 PRO 57 far 0 77 0 - 6.8-7.4 HA ASP 65 - HD3 PRO 57 far 0 83 0 - 8.5-9.1 HA THR 18 - HD3 PRO 57 far 0 68 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 1488 from aliabs.peaks (3.37, 4.34, 56.11 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.3-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 99 99 100 100 2.1-2.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1489 from aliabs.peaks (4.42, 3.36, 49.79 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.6-3.6 3.6=100 HA ILE 58 + HD2 PRO 57 OK 59 85 100 69 5.6-5.7 8362/8359=34...(4) HA ILE 58 + HD3 PRO 57 OK 56 79 100 70 6.6-6.6 8362/8359=34...(4) Violated in 0 structures by 0.00 A. Peak 1490 from aliabs.peaks (1.66, 3.36, 49.79 ppm; 6.52 A): 5 out of 9 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.9-3.9 3.0=100 HB3 LEU 64 + HD2 PRO 57 OK 60 60 100 100 3.2-4.4 ~9879=86, ~11011=85...(38) HB3 LEU 64 + HD3 PRO 57 OK 55 55 100 100 4.5-5.5 ~9879=86, ~11011=85...(37) HB2 LYS 114 + HD3 PRO 57 OK 35 95 100 37 5.1-6.9 9353/9346=36 HB2 LYS 114 - HD2 PRO 57 poor 10 99 25 40 6.2-8.2 9353/9346=39 HB3 LEU 26 - HD2 PRO 57 far 0 97 0 - 8.0-8.9 HB2 LEU 95 - HD2 PRO 57 far 0 99 0 - 9.2-9.9 HB3 LEU 26 - HD3 PRO 57 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1491 from aliabs.peaks (2.19, 3.36, 49.79 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-3.0 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 92 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 1492 from aliabs.peaks (1.80, 3.36, 49.79 ppm; 5.66 A): 4 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 63 83 100 77 5.0-6.1 1414/4.7=60, 8249/4.2=25...(4) HB3 ARG 55 + HD2 PRO 57 OK 21 89 30 77 5.9-6.7 1414/4.7=60, 8249/4.2=25...(4) HB3 MET 59 - HD2 PRO 57 far 0 78 0 - 7.1-8.8 HB3 MET 59 - HD3 PRO 57 far 0 72 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1493 from aliabs.peaks (1.52, 3.36, 49.79 ppm; 6.64 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-3.0 2.3=100 HD3 LYS 114 - HD3 PRO 57 far 3 58 5 - 6.9-9.1 HD3 LYS 114 - HD2 PRO 57 far 0 63 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1494 from aliabs.peaks (3.36, 3.36, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 95 95 - 100 Peak 1495 from aliabs.peaks (3.37, 3.36, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HD2 PRO 57 OK 99 99 - 100 HD3 PRO 57 + HD3 PRO 57 OK 97 97 - 100 Reference assignment not found: HD3 PRO 57 - HD2 PRO 57 Peak 1497 from aliabs.peaks (4.42, 3.37, 49.79 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 57 + HD2 PRO 57 OK 97 97 100 100 4.1-4.1 3.6=100 HA ILE 58 + HD3 PRO 57 OK 61 85 100 72 6.6-6.6 8270/4.2=33...(4) HA ILE 58 + HD2 PRO 57 OK 52 79 100 66 5.6-5.7 8270/4.2=33...(4) Violated in 0 structures by 0.00 A. Peak 1498 from aliabs.peaks (1.66, 3.37, 49.79 ppm; 6.52 A): 5 out of 9 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 4.0-4.0 3.0=100 HB3 LEU 64 + HD3 PRO 57 OK 60 60 100 100 4.5-5.5 ~9879=86, ~11011=85...(37) HB3 LEU 64 + HD2 PRO 57 OK 55 55 100 100 3.2-4.4 ~9879=86, ~11011=85...(38) HB2 LYS 114 + HD3 PRO 57 OK 39 99 100 40 5.1-6.9 9353/9346=38 HB2 LYS 114 - HD2 PRO 57 poor 9 95 25 40 6.2-8.2 9353/9346=39 HB3 LEU 26 - HD2 PRO 57 far 0 92 0 - 8.0-8.9 HB2 LEU 95 - HD2 PRO 57 far 0 94 0 - 9.2-9.9 HB3 LEU 26 - HD3 PRO 57 far 0 97 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1499 from aliabs.peaks (2.19, 3.37, 49.79 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 3.9-3.9 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 86 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 1500 from aliabs.peaks (1.80, 3.37, 49.79 ppm; 5.66 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 68 89 100 77 5.0-6.1 1414/4.7=60, 8249/4.2=25...(4) HB3 ARG 55 - HD2 PRO 57 poor 19 83 30 77 5.9-6.7 1414/4.7=60, 8249/4.2=25...(4) HB3 MET 59 - HD2 PRO 57 far 0 72 0 - 7.1-8.8 HB3 MET 59 - HD3 PRO 57 far 0 78 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1501 from aliabs.peaks (1.52, 3.37, 49.79 ppm; 6.64 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.3-2.3 2.3=100 HD3 LYS 114 - HD3 PRO 57 far 3 63 5 - 6.9-9.1 HD3 LYS 114 - HD2 PRO 57 far 0 58 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1502 from aliabs.peaks (3.36, 3.37, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 57 + HD3 PRO 57 OK 99 99 - 100 HD2 PRO 57 + HD2 PRO 57 OK 97 97 - 100 Reference assignment not found: HD2 PRO 57 - HD3 PRO 57 Peak 1503 from aliabs.peaks (3.37, 3.37, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 95 95 - 100 Peak 1505 from aliabs.peaks (4.42, 4.42, 62.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 57 + HA PRO 57 OK 100 100 - 100 Peak 1506 from aliabs.peaks (1.66, 4.42, 62.46 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 64 - HA PRO 57 far 0 60 0 - 4.9-5.4 HB2 LYS 114 - HA PRO 57 far 0 99 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 1507 from aliabs.peaks (2.19, 4.42, 62.46 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1508 from aliabs.peaks (1.80, 4.42, 62.46 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 ARG 55 - HA PRO 57 poor 5 89 25 24 5.1-6.0 8249/10425=12...(3) HB3 MET 59 - HA PRO 57 far 0 78 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 1509 from aliabs.peaks (1.52, 4.42, 62.46 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HD3 LYS 114 - HA PRO 57 far 0 63 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 1510 from aliabs.peaks (3.36, 4.42, 62.46 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1511 from aliabs.peaks (3.37, 4.42, 62.46 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 57 + HA PRO 57 OK 99 99 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1513 from aliabs.peaks (4.42, 1.66, 31.82 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HA ILE 58 - HB2 PRO 57 far 0 85 0 - 4.9-5.0 HA ASP 30 - HB VAL 71 far 0 63 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1514 from aliabs.peaks (1.66, 1.66, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 57 + HB2 PRO 57 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 92 92 - 100 Peak 1515 from aliabs.peaks (2.19, 1.66, 31.82 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HB VAL 71 far 0 89 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 1516 from aliabs.peaks (1.80, 1.66, 31.82 ppm; 3.45 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 72 + HB VAL 71 OK 37 91 40 100 4.0-4.1 3.4/6741=46...(33) HB3 MET 59 - HB2 PRO 57 far 0 78 0 - 5.0-6.1 HB3 MET 68 - HB VAL 71 far 0 68 0 - 5.1-5.2 HG LEU 72 - HB VAL 71 far 0 82 0 - 5.5-5.7 HB3 ARG 55 - HB2 PRO 57 far 0 89 0 - 7.6-8.1 HG LEU 39 - HB VAL 71 far 0 58 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1517 from aliabs.peaks (1.52, 1.66, 31.82 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 LYS 114 - HB2 PRO 57 far 0 63 0 - 7.3-9.8 HB2 LEU 29 - HB VAL 71 far 0 84 0 - 7.3-8.7 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 8.7-9.4 HG3 LYS 76 - HB VAL 71 far 0 85 0 - 8.9-9.4 HG13 ILE 101 - HB2 PRO 57 far 0 65 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1518 from aliabs.peaks (3.36, 1.66, 31.82 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 99 99 100 100 3.9-3.9 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 77 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1519 from aliabs.peaks (3.37, 1.66, 31.82 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 99 99 100 100 4.0-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 61 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1521 from aliabs.peaks (4.42, 2.19, 31.82 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HA ILE 58 - HB3 PRO 57 far 0 85 0 - 6.0-6.1 HA ASP 40 - HB2 MET 46 far 0 97 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 1522 from aliabs.peaks (1.66, 2.19, 31.82 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 64 - HB3 PRO 57 far 0 60 0 - 4.6-5.1 HB2 LYS 114 - HB3 PRO 57 far 0 99 0 - 5.6-7.4 HD2 LYS 48 - HB2 MET 46 far 0 98 0 - 6.5-9.7 HD3 LYS 48 - HB2 MET 46 far 0 91 0 - 7.1-8.2 HB2 LYS 114 - HB2 MET 46 far 0 98 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 1523 from aliabs.peaks (2.19, 2.19, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 Peak 1524 from aliabs.peaks (1.80, 2.19, 31.82 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 ARG 55 - HB3 PRO 57 far 0 89 0 - 6.3-7.1 HB3 MET 59 - HB3 PRO 57 far 0 78 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 1525 from aliabs.peaks (1.52, 2.19, 31.82 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 LYS 114 - HB3 PRO 57 far 0 63 0 - 6.2-8.6 HB2 GLU 122 - HB2 MET 46 far 0 96 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1526 from aliabs.peaks (3.36, 2.19, 31.82 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1527 from aliabs.peaks (3.37, 2.19, 31.82 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1529 from aliabs.peaks (4.42, 1.80, 27.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG2 PRO 57 OK 100 100 100 100 4.0-4.0 3.8=100 HA ILE 58 - HG2 PRO 57 far 0 85 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 1530 from aliabs.peaks (1.66, 1.80, 27.60 ppm; 4.11 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 64 + HG2 PRO 57 OK 60 60 100 100 3.6-4.4 3.1/9879=71, ~10628=42...(30) HB2 LYS 114 - HG2 PRO 57 far 0 99 0 - 4.7-6.5 HB2 LEU 95 - HG2 PRO 57 far 0 99 0 - 9.5-10.3 HG LEU 97 - HG2 PRO 57 far 0 68 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1531 from aliabs.peaks (2.19, 1.80, 27.60 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HG2 PRO 57 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1532 from aliabs.peaks (1.80, 1.80, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 57 + HG2 PRO 57 OK 100 100 - 100 Peak 1533 from aliabs.peaks (1.52, 1.80, 27.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 114 - HG2 PRO 57 far 0 63 0 - 6.4-8.5 Violated in 0 structures by 0.00 A. Peak 1534 from aliabs.peaks (3.36, 1.80, 27.60 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1535 from aliabs.peaks (3.37, 1.80, 27.60 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1537 from aliabs.peaks (4.42, 1.52, 27.60 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HA ILE 58 + HG3 PRO 57 OK 44 85 100 52 5.1-5.3 11243/11012=27...(4) Violated in 0 structures by 0.00 A. Peak 1538 from aliabs.peaks (1.66, 1.52, 27.60 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 LEU 64 + HG3 PRO 57 OK 60 60 100 100 1.9-2.7 3.1/11012=62...(32) HB2 LYS 114 - HG3 PRO 57 far 0 99 0 - 6.4-8.3 HB2 LEU 95 - HG3 PRO 57 far 0 99 0 - 8.1-8.9 HG LEU 97 - HG3 PRO 57 far 0 68 0 - 8.3-9.5 HB3 LEU 26 - HG3 PRO 57 far 0 97 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1539 from aliabs.peaks (2.19, 1.52, 27.60 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLN 25 - HG3 PRO 57 far 0 92 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1540 from aliabs.peaks (1.80, 1.52, 27.60 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HG3 PRO 57 far 0 78 0 - 5.3-6.8 HB3 ARG 55 - HG3 PRO 57 far 0 89 0 - 7.6-8.2 HB3 MET 68 - HG3 PRO 57 far 0 76 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1541 from aliabs.peaks (1.52, 1.52, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 57 + HG3 PRO 57 OK 100 100 - 100 Peak 1542 from aliabs.peaks (3.36, 1.52, 27.60 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 99 99 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from aliabs.peaks (3.37, 1.52, 27.60 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 99 99 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from aliabs.peaks (4.43, 4.43, 57.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 58 + HA ILE 58 OK 100 100 - 100 Peak 1547 from aliabs.peaks (1.73, 4.43, 57.91 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 58 + HA ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 12 - HA ILE 58 far 0 65 0 - 7.1-14.5 HG LEU 66 - HA ILE 58 far 0 60 0 - 7.9-9.8 HB3 LEU 95 - HA ILE 58 far 0 60 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1548 from aliabs.peaks (0.57, 4.43, 57.91 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 58 + HA ILE 58 OK 100 100 100 100 2.3-2.4 3.2=100 QD1 ILE 58 + HA ILE 58 OK 65 65 100 100 2.0-2.4 4.1=81, 3.1/1562=69...(11) Violated in 0 structures by 0.00 A. Peak 1549 from aliabs.peaks (1.24, 4.43, 57.91 ppm; 5.63 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.2 4.1=100 HG13 ILE 58 + HA ILE 58 OK 99 99 100 100 3.7-3.8 4.1=100 QG2 THR 107 - HA ILE 58 poor 14 71 70 28 5.7-6.9 9865/4.8=23, 10916/11243=5 HG12 ILE 101 - HA ILE 58 far 0 98 0 - 7.7-8.9 HG2 LYS 61 - HA ILE 58 far 0 93 0 - 7.8-9.4 HG3 LYS 61 - HA ILE 58 far 0 81 0 - 7.8-9.2 HB3 LEU 97 - HA ILE 58 far 0 76 0 - 9.4-10.7 QG2 THR 102 - HA ILE 58 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1550 from aliabs.peaks (1.25, 4.43, 57.91 ppm; 5.64 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HG12 ILE 58 + HA ILE 58 OK 99 99 100 100 2.8-3.2 4.1=100 HG12 ILE 101 - HA ILE 58 far 0 92 0 - 7.7-8.9 HG2 LYS 61 - HA ILE 58 far 0 99 0 - 7.8-9.4 HG3 LYS 61 - HA ILE 58 far 0 92 0 - 7.8-9.2 HB3 LEU 97 - HA ILE 58 far 0 89 0 - 9.4-10.7 QG2 THR 102 - HA ILE 58 far 0 78 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1551 from aliabs.peaks (0.54, 4.43, 57.91 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 58 + HA ILE 58 OK 100 100 100 100 2.0-2.4 1586=100, 3.1/1562=59...(12) QG2 ILE 58 + HA ILE 58 OK 65 65 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 1554 from aliabs.peaks (4.43, 1.73, 38.88 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 58 + HB ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 57 + HB ILE 58 OK 63 85 100 74 4.7-4.7 10594/3.2=30...(7) Violated in 0 structures by 0.00 A. Peak 1555 from aliabs.peaks (1.73, 1.73, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 58 + HB ILE 58 OK 100 100 - 100 Peak 1556 from aliabs.peaks (0.57, 1.73, 38.88 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 58 + HB ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HB ILE 58 OK 65 65 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1557 from aliabs.peaks (1.24, 1.73, 38.88 ppm; 4.69 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.6 2.9=100 HG13 ILE 58 + HB ILE 58 OK 99 99 100 100 2.3-2.5 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 93 0 - 6.6-8.4 QG2 THR 107 - HB ILE 58 far 0 71 0 - 6.7-7.3 HG3 LYS 61 - HB ILE 58 far 0 81 0 - 6.9-8.6 HG12 ILE 101 - HB ILE 58 far 0 98 0 - 8.3-9.5 QG2 THR 102 - HB ILE 58 far 0 63 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 1558 from aliabs.peaks (1.25, 1.73, 38.88 ppm; 4.69 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HG12 ILE 58 + HB ILE 58 OK 99 99 100 100 2.4-2.6 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 99 0 - 6.6-8.4 HG3 LYS 61 - HB ILE 58 far 0 92 0 - 6.9-8.6 HG12 ILE 101 - HB ILE 58 far 0 92 0 - 8.3-9.5 QG2 THR 102 - HB ILE 58 far 0 78 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 1559 from aliabs.peaks (0.54, 1.73, 38.88 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 58 + HB ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 58 + HB ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1562 from aliabs.peaks (4.43, 0.57, 16.74 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.4 3.2=96, 1586/3.1=46...(12) HA PRO 57 - QG2 ILE 58 far 0 85 0 - 5.5-5.6 HB THR 18 - QG2 ILE 58 far 0 100 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 1563 from aliabs.peaks (1.73, 0.57, 16.74 ppm; 2.94 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PRO 12 - QG2 ILE 58 far 0 65 0 - 4.4-9.6 HB3 LEU 95 - QG2 ILE 58 far 0 60 0 - 8.6-9.0 HG LEU 66 - QG2 ILE 58 far 0 60 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1564 from aliabs.peaks (0.57, 0.57, 16.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 58 + QG2 ILE 58 OK 100 100 - 100 Peak 1565 from aliabs.peaks (1.24, 0.57, 16.74 ppm; 3.51 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 99 99 100 100 2.3-2.6 3.2=100 HG2 LYS 61 - QG2 ILE 58 far 0 93 0 - 4.4-5.6 HG3 LYS 61 - QG2 ILE 58 far 0 81 0 - 4.5-5.7 QG2 THR 107 - QG2 ILE 58 far 0 71 0 - 6.2-6.9 HG12 ILE 101 - QG2 ILE 58 far 0 98 0 - 6.4-7.2 QG2 THR 102 - QG2 ILE 58 far 0 63 0 - 7.7-10.4 HB3 LEU 97 - QG2 ILE 58 far 0 76 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1566 from aliabs.peaks (1.25, 0.57, 16.74 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.6 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 99 99 100 100 3.2-3.2 3.2=100 HG2 LYS 61 - QG2 ILE 58 far 0 99 0 - 4.4-5.6 HG3 LYS 61 - QG2 ILE 58 far 0 92 0 - 4.5-5.7 HG12 ILE 101 - QG2 ILE 58 far 0 92 0 - 6.4-7.2 QG2 THR 102 - QG2 ILE 58 far 0 78 0 - 7.7-10.4 HB3 LEU 97 - QG2 ILE 58 far 0 89 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1567 from aliabs.peaks (0.54, 0.57, 16.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QG2 ILE 58 + QG2 ILE 58 OK 65 65 - 100 Reference assignment not found: QD1 ILE 58 - QG2 ILE 58 Peak 1570 from aliabs.peaks (4.43, 1.24, 26.45 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.8-3.2 4.1=100 HA ILE 58 + HG13 ILE 58 OK 98 98 100 100 3.7-3.8 4.1=100 HA PRO 57 + HG12 ILE 58 OK 80 85 100 94 4.1-4.2 10594/2.1=54, ~10419=43...(6) HA PRO 57 + HG13 ILE 58 OK 76 81 100 94 5.4-5.9 10594/2.1=54, ~10419=43...(6) HB THR 18 - HG13 ILE 58 far 0 98 0 - 9.1-14.1 HB THR 18 - HG12 ILE 58 far 0 100 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 1571 from aliabs.peaks (1.73, 1.24, 26.45 ppm; 4.79 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.4-2.6 2.9=100 HB ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.3-2.5 2.9=100 HB2 PRO 12 - HG13 ILE 58 far 3 61 5 - 4.9-13.2 HB2 PRO 12 - HG12 ILE 58 far 0 65 0 - 6.4-14.7 HG LEU 66 - HG12 ILE 58 far 0 60 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1572 from aliabs.peaks (0.57, 1.24, 26.45 ppm; 4.58 A): 4 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HG12 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.3-2.6 3.2=100 QD1 ILE 58 + HG12 ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 61 61 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1573 from aliabs.peaks (1.24, 1.24, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 97 97 - 100 Peak 1574 from aliabs.peaks (1.25, 1.24, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 58 + HG12 ILE 58 OK 99 99 - 100 HG13 ILE 58 + HG13 ILE 58 OK 98 98 - 100 Reference assignment not found: HG13 ILE 58 - HG12 ILE 58 Peak 1575 from aliabs.peaks (0.54, 1.24, 26.45 ppm; 4.24 A): 4 out of 4 assignments used, quality = 1.00: * QD1 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG12 ILE 58 OK 65 65 100 100 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 61 61 100 100 2.3-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 1578 from aliabs.peaks (4.43, 1.25, 26.45 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG13 ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HA ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.8-3.2 4.1=100 HA PRO 57 + HG13 ILE 58 OK 80 85 100 94 5.4-5.9 10594/2.1=54, ~10419=43...(6) HA PRO 57 + HG12 ILE 58 OK 76 81 100 94 4.1-4.2 10594/2.1=54, ~10419=43...(6) HB THR 18 - HG13 ILE 58 far 0 100 0 - 9.1-14.1 HB THR 18 - HG12 ILE 58 far 0 98 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 1579 from aliabs.peaks (1.73, 1.25, 26.45 ppm; 4.79 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HB ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.4-2.6 2.9=100 HB2 PRO 12 - HG13 ILE 58 far 3 65 5 - 4.9-13.2 HB2 PRO 12 - HG12 ILE 58 far 0 61 0 - 6.4-14.7 HG LEU 66 - HG12 ILE 58 far 0 56 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1580 from aliabs.peaks (0.57, 1.25, 26.45 ppm; 4.58 A): 4 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.3-2.6 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 98 98 100 100 3.2-3.2 3.2=100 QD1 ILE 58 + HG13 ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 61 61 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1581 from aliabs.peaks (1.24, 1.25, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 58 + HG13 ILE 58 OK 99 99 - 100 HG12 ILE 58 + HG12 ILE 58 OK 98 98 - 100 Reference assignment not found: HG12 ILE 58 - HG13 ILE 58 Peak 1582 from aliabs.peaks (1.25, 1.25, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 97 97 - 100 Peak 1583 from aliabs.peaks (0.54, 1.25, 26.45 ppm; 4.24 A): 4 out of 4 assignments used, quality = 1.00: * QD1 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG13 ILE 58 OK 65 65 100 100 2.3-2.6 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 61 61 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1586 from aliabs.peaks (4.43, 0.54, 10.83 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.99: * HA ILE 58 + QD1 ILE 58 OK 99 100 100 99 2.0-2.4 4.1=58, 1562/3.1=57...(12) HA PRO 57 - QD1 ILE 58 far 0 85 0 - 4.5-5.3 HB THR 18 - QD1 ILE 58 far 0 100 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 1587 from aliabs.peaks (1.73, 0.54, 10.83 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 58 + QD1 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 PRO 12 - QD1 ILE 58 far 3 65 5 - 4.1-11.2 HG LEU 66 - QD1 ILE 58 far 0 60 0 - 6.9-8.4 HB3 LEU 95 - QD1 ILE 58 far 0 60 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 1588 from aliabs.peaks (0.57, 0.54, 10.83 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD1 ILE 58 + QD1 ILE 58 OK 65 65 - 100 Reference assignment not found: QG2 ILE 58 - QD1 ILE 58 Peak 1589 from aliabs.peaks (1.24, 0.54, 10.83 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 58 + QD1 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 THR 107 - QD1 ILE 58 far 0 71 0 - 6.4-7.4 HG3 LYS 61 - QD1 ILE 58 far 0 81 0 - 6.9-8.3 HG2 LYS 61 - QD1 ILE 58 far 0 93 0 - 7.2-7.8 HG12 ILE 101 - QD1 ILE 58 far 0 98 0 - 8.4-9.4 QG2 THR 102 - QD1 ILE 58 far 0 63 0 - 9.7-12.2 HB3 LEU 97 - QD1 ILE 58 far 0 76 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1590 from aliabs.peaks (1.25, 0.54, 10.83 ppm; 4.01 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 58 + QD1 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 HG3 LYS 61 - QD1 ILE 58 far 0 92 0 - 6.9-8.3 HG2 LYS 61 - QD1 ILE 58 far 0 99 0 - 7.2-7.8 HG12 ILE 101 - QD1 ILE 58 far 0 92 0 - 8.4-9.4 QG2 THR 102 - QD1 ILE 58 far 0 78 0 - 9.7-12.2 HB3 LEU 97 - QD1 ILE 58 far 0 89 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1591 from aliabs.peaks (0.54, 0.54, 10.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 58 + QD1 ILE 58 OK 100 100 - 100 Peak 1594 from aliabs.peaks (4.57, 4.57, 54.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 Peak 1595 from aliabs.peaks (1.91, 4.57, 54.70 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HB ILE 101 - HA MET 59 far 0 99 0 - 5.8-6.9 HB2 GLN 62 - HA MET 59 far 0 92 0 - 7.1-7.3 HB3 GLN 111 - HA MET 59 far 0 93 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 1596 from aliabs.peaks (1.78, 4.57, 54.70 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 PRO 57 - HA MET 59 far 0 78 0 - 7.5-8.0 HB2 PRO 12 - HA MET 59 far 0 85 0 - 9.3-15.3 HG LEU 95 - HA MET 59 far 0 85 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1597 from aliabs.peaks (2.40, 4.57, 54.70 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.9 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-4.1 3.7=100 HG2 GLN 25 - HA MET 59 far 0 68 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1598 from aliabs.peaks (2.40, 4.57, 54.70 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-4.1 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.9 3.7=100 HG2 GLN 25 - HA MET 59 far 0 60 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1599 from aliabs.peaks (2.01, 4.57, 54.70 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HA MET 59 OK 100 100 100 100 3.9-4.6 1634=100, 1607/3.0=72...(12) QE MET 11 - HA MET 59 far 0 95 0 - 7.7-10.9 HB2 GLN 111 - HA MET 59 far 0 93 0 - 7.7-9.2 HB VAL 63 - HA MET 59 far 0 100 0 - 7.9-8.2 HB ILE 56 - HA MET 59 far 0 81 0 - 8.8-9.6 Violated in 2 structures by 0.00 A. Peak 1602 from aliabs.peaks (4.57, 1.91, 35.50 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 97 - HB2 MET 59 far 0 100 0 - 5.7-7.0 HA PRO 98 - HB2 MET 59 far 0 85 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1603 from aliabs.peaks (1.91, 1.91, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 Peak 1604 from aliabs.peaks (1.78, 1.91, 35.50 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 57 - HB2 MET 59 far 0 78 0 - 5.8-7.0 HG LEU 95 - HB2 MET 59 far 0 85 0 - 7.2-9.2 HG LEU 66 - HB2 MET 59 far 0 89 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 1605 from aliabs.peaks (2.40, 1.91, 35.50 ppm; 6.23 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 68 0 - 7.8-12.3 HG3 GLN 25 - HB2 MET 59 far 0 100 0 - 8.8-11.9 HB ILE 91 - HB2 MET 59 far 0 99 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1606 from aliabs.peaks (2.40, 1.91, 35.50 ppm; 6.23 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 60 0 - 7.8-12.3 HG3 GLN 25 - HB2 MET 59 far 0 100 0 - 8.8-11.9 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1607 from aliabs.peaks (2.01, 1.91, 35.50 ppm; 5.73 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB2 MET 59 OK 100 100 100 100 1.9-3.8 4.2=100 HB2 GLN 111 - HB2 MET 59 poor 14 93 35 42 5.7-7.6 3.0/3648=19...(4) HB VAL 63 - HB2 MET 59 far 0 100 0 - 6.9-8.8 HB ILE 56 - HB2 MET 59 far 0 81 0 - 7.9-9.6 QE MET 11 - HB2 MET 59 far 0 95 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 1610 from aliabs.peaks (4.57, 1.78, 35.50 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 97 + HB3 MET 59 OK 36 100 50 73 4.3-5.8 3217/8300=29...(8) HA PRO 98 - HB3 MET 59 far 0 85 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 1611 from aliabs.peaks (1.91, 1.78, 35.50 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 101 + HB3 MET 59 OK 23 99 25 95 4.5-7.2 ~10140=35, 2.1/10621=21...(27) HB2 GLN 62 - HB3 MET 59 far 0 92 0 - 6.5-7.2 HB3 GLN 111 - HB3 MET 59 far 0 93 0 - 6.9-9.2 HB3 LEU 69 - HB3 MET 59 far 0 99 0 - 9.7-11.7 HG3 PRO 12 - HB3 MET 59 far 0 97 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 1612 from aliabs.peaks (1.78, 1.78, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1613 from aliabs.peaks (2.40, 1.78, 35.50 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLN 25 - HB3 MET 59 far 3 68 5 - 7.2-11.6 HG3 GLN 25 - HB3 MET 59 far 0 100 0 - 7.9-11.3 HB ILE 91 - HB3 MET 59 far 0 99 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1614 from aliabs.peaks (2.40, 1.78, 35.50 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 3 60 5 - 7.2-11.6 HG3 GLN 25 - HB3 MET 59 far 0 100 0 - 7.9-11.3 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1615 from aliabs.peaks (2.01, 1.78, 35.50 ppm; 5.29 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 2.0-3.7 4.2=100 HB2 GLN 111 - HB3 MET 59 far 0 93 0 - 6.7-8.6 HB VAL 63 - HB3 MET 59 far 0 100 0 - 7.2-8.9 HB ILE 56 - HB3 MET 59 far 0 81 0 - 8.4-10.4 QE MET 11 - HB3 MET 59 far 0 95 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 1618 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 3 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.1-3.9 3.7=100 HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-4.1 3.7=100 HA LEU 97 + HG2 MET 59 OK 26 100 30 86 4.1-7.6 3217/9127=31...(14) HA LEU 97 - HG3 MET 59 far 15 99 15 - 4.4-7.5 HA PRO 98 - HG2 MET 59 far 0 85 0 - 7.4-11.1 HA PRO 98 - HG3 MET 59 far 0 84 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1619 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.22 A): 3 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.8-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 44 98 45 99 3.7-6.7 3362/9181=37, ~9186=29...(37) HB ILE 101 - HG2 MET 59 poor 20 99 20 - 4.1-7.7 HB3 GLN 111 - HG2 MET 59 far 0 93 0 - 6.0-8.5 HB2 GLN 62 - HG3 MET 59 far 0 91 0 - 6.5-9.0 HB2 GLN 62 - HG2 MET 59 far 0 92 0 - 7.1-9.2 HB3 GLN 111 - HG3 MET 59 far 0 92 0 - 7.2-9.3 HB3 LEU 69 - HG3 MET 59 far 0 98 0 - 9.5-12.2 HB3 LEU 69 - HG2 MET 59 far 0 99 0 - 9.6-10.9 QE MET 68 - HG2 MET 59 far 0 100 0 - 9.9-12.0 QE MET 68 - HG3 MET 59 far 0 100 0 - 9.9-12.5 HG3 PRO 12 - HG2 MET 59 far 0 97 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 1620 from aliabs.peaks (1.78, 2.40, 32.36 ppm; 4.44 A): 2 out of 8 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 78 0 - 5.5-8.5 HG LEU 95 - HG2 MET 59 far 0 85 0 - 6.4-9.1 HG2 PRO 57 - HG3 MET 59 far 0 77 0 - 6.4-9.1 HG LEU 95 - HG3 MET 59 far 0 84 0 - 6.7-9.6 HG LEU 66 - HG2 MET 59 far 0 89 0 - 7.8-11.7 HG LEU 66 - HG3 MET 59 far 0 88 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 1621 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Peak 1622 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Reference assignment not found: HG3 MET 59 - HG2 MET 59 Peak 1623 from aliabs.peaks (2.01, 2.40, 32.36 ppm; 4.12 A): 2 out of 10 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.3 3.4=100 HB2 GLN 111 - HG2 MET 59 far 0 93 0 - 5.2-7.8 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.1-9.7 HB2 GLN 111 - HG3 MET 59 far 0 92 0 - 6.4-8.7 HB ILE 56 - HG2 MET 59 far 0 81 0 - 6.8-11.2 HB VAL 63 - HG3 MET 59 far 0 99 0 - 7.0-9.7 HB ILE 56 - HG3 MET 59 far 0 80 0 - 8.0-11.5 QE MET 11 - HG2 MET 59 far 0 95 0 - 8.5-13.5 QE MET 11 - HG3 MET 59 far 0 94 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1626 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 3 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-4.1 3.7=100 HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.1-3.9 3.7=100 HA LEU 97 + HG2 MET 59 OK 25 99 30 85 4.1-7.6 3217/9127=28...(14) HA LEU 97 - HG3 MET 59 far 15 100 15 - 4.4-7.5 HA PRO 98 - HG2 MET 59 far 0 84 0 - 7.4-11.1 HA PRO 98 - HG3 MET 59 far 0 85 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1627 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.23 A): 3 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-2.8 3.0=100 HB ILE 101 + HG3 MET 59 OK 44 99 45 99 3.7-6.7 3362/9181=36, ~9186=29...(37) HB ILE 101 - HG2 MET 59 poor 20 98 20 - 4.1-7.7 HB3 GLN 111 - HG2 MET 59 far 0 92 0 - 6.0-8.5 HB2 GLN 62 - HG3 MET 59 far 0 92 0 - 6.5-9.0 HB2 GLN 62 - HG2 MET 59 far 0 91 0 - 7.1-9.2 HB3 GLN 111 - HG3 MET 59 far 0 93 0 - 7.2-9.3 HB3 LEU 69 - HG3 MET 59 far 0 99 0 - 9.5-12.2 HB3 LEU 69 - HG2 MET 59 far 0 98 0 - 9.6-10.9 QE MET 68 - HG2 MET 59 far 0 100 0 - 9.9-12.0 QE MET 68 - HG3 MET 59 far 0 100 0 - 9.9-12.5 HG3 PRO 12 - HG2 MET 59 far 0 96 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 1628 from aliabs.peaks (1.78, 2.40, 32.36 ppm; 4.45 A): 2 out of 8 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 77 0 - 5.5-8.5 HG LEU 95 - HG2 MET 59 far 0 84 0 - 6.4-9.1 HG2 PRO 57 - HG3 MET 59 far 0 78 0 - 6.4-9.1 HG LEU 95 - HG3 MET 59 far 0 85 0 - 6.7-9.6 HG LEU 66 - HG2 MET 59 far 0 88 0 - 7.8-11.7 HG LEU 66 - HG3 MET 59 far 0 89 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 1629 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 Reference assignment not found: HG2 MET 59 - HG3 MET 59 Peak 1630 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 Peak 1631 from aliabs.peaks (2.01, 2.40, 32.36 ppm; 4.13 A): 2 out of 10 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.3 3.4=100 QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG2 MET 59 far 0 92 0 - 5.2-7.8 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.1-9.7 HB2 GLN 111 - HG3 MET 59 far 0 93 0 - 6.4-8.7 HB ILE 56 - HG2 MET 59 far 0 80 0 - 6.8-11.2 HB VAL 63 - HG3 MET 59 far 0 100 0 - 7.0-9.7 HB ILE 56 - HG3 MET 59 far 0 81 0 - 8.0-11.5 QE MET 11 - HG2 MET 59 far 0 94 0 - 8.5-13.5 QE MET 11 - HG3 MET 59 far 0 95 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1634 from aliabs.peaks (4.57, 2.01, 17.26 ppm; 4.54 A): 1 out of 7 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 3.9-4.6 1599=99, 3.0/1607=71...(12) HA LEU 97 - QE MET 59 poor 20 100 20 - 4.9-6.2 HA HIS 10 - QE MET 11 far 0 47 0 - 5.8-6.9 HA PRO 98 - QE MET 59 far 0 85 0 - 6.9-8.7 HA MET 59 - QE MET 11 far 0 61 0 - 7.7-10.9 HA LEU 97 - QE MET 11 far 0 60 0 - 8.6-12.2 HA PRO 98 - QE MET 11 far 0 46 0 - 9.7-12.7 Violated in 3 structures by 0.01 A. Peak 1635 from aliabs.peaks (1.91, 2.01, 17.26 ppm; 3.94 A): 3 out of 14 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 99 100 100 99 1.9-3.8 1607=88, 1.8/1636=57...(15) HB ILE 101 + QE MET 59 OK 93 99 95 99 3.3-5.2 9199/9200=67...(24) HG3 PRO 12 + QE MET 11 OK 53 56 95 99 2.9-4.7 2.3/11046=39...(20) HB2 GLN 62 - QE MET 11 far 8 51 15 - 3.6-8.6 HB3 GLN 111 - QE MET 59 far 0 93 0 - 4.9-6.3 HB3 LEU 69 - QE MET 59 far 0 99 0 - 6.1-8.2 HB3 ARG 89 - QE MET 59 far 0 96 0 - 7.3-8.9 QE MET 68 - QE MET 59 far 0 100 0 - 7.4-8.9 HB2 ARG 89 - QE MET 59 far 0 81 0 - 7.6-9.3 HB2 GLN 62 - QE MET 59 far 0 92 0 - 7.7-9.2 HB3 LYS 24 - QE MET 11 far 0 52 0 - 8.0-16.9 HB3 LYS 93 - QE MET 59 far 0 81 0 - 8.0-9.3 HB2 MET 59 - QE MET 11 far 0 61 0 - 8.8-12.6 HG13 ILE 83 - QE MET 59 far 0 89 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1636 from aliabs.peaks (1.78, 2.01, 17.26 ppm; 3.88 A): 2 out of 7 assignments used, quality = 0.99: * HB3 MET 59 + QE MET 59 OK 98 100 100 98 2.0-3.7 4.2=78, 1.8/1607=69...(12) HB2 PRO 12 + QE MET 11 OK 34 46 75 98 3.5-4.8 1.8/11046=42...(18) HG LEU 95 - QE MET 59 far 0 85 0 - 4.7-6.2 HG2 PRO 57 - QE MET 59 far 0 78 0 - 5.2-6.8 HG LEU 66 - QE MET 59 far 0 89 0 - 7.7-10.0 HG LEU 72 - QE MET 59 far 0 99 0 - 8.5-9.8 HB3 MET 59 - QE MET 11 far 0 61 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 1637 from aliabs.peaks (2.40, 2.01, 17.26 ppm; 4.08 A): 3 out of 11 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.3 3.4=100 HG3 MET 11 + QE MET 11 OK 36 36 100 100 2.4-3.4 3.3=100 HB ILE 91 - QE MET 59 far 0 99 0 - 5.3-6.5 HG2 GLN 25 - QE MET 11 far 0 35 0 - 6.0-13.2 HG3 GLN 25 - QE MET 11 far 0 61 0 - 7.5-14.6 HG2 GLN 25 - QE MET 59 far 0 68 0 - 8.3-10.7 HG2 MET 59 - QE MET 11 far 0 61 0 - 8.5-13.5 HG3 GLN 25 - QE MET 59 far 0 100 0 - 8.7-11.0 HG3 MET 59 - QE MET 11 far 0 61 0 - 9.0-12.5 QE MET 46 - QE MET 59 far 0 73 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1638 from aliabs.peaks (2.40, 2.01, 17.26 ppm; 4.07 A): 3 out of 11 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.3 3.4=100 HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 MET 11 + QE MET 11 OK 32 32 100 100 2.4-3.4 3.3=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.3-6.5 HG2 GLN 25 - QE MET 11 far 0 30 0 - 6.0-13.2 HG3 GLN 25 - QE MET 11 far 0 61 0 - 7.5-14.6 HG2 GLN 25 - QE MET 59 far 0 60 0 - 8.3-10.7 HG2 MET 59 - QE MET 11 far 0 61 0 - 8.5-13.5 HG3 GLN 25 - QE MET 59 far 0 100 0 - 8.7-11.0 HG3 MET 59 - QE MET 11 far 0 61 0 - 9.0-12.5 QE MET 46 - QE MET 59 far 0 81 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1639 from aliabs.peaks (2.01, 2.01, 17.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 QE MET 11 + QE MET 11 OK 54 54 - 100 Peak 1642 from aliabs.peaks (3.96, 3.96, 53.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + HA ALA 60 OK 100 100 - 100 Peak 1643 from aliabs.peaks (1.34, 3.96, 53.08 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + HA ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1646 from aliabs.peaks (3.96, 1.34, 16.46 ppm; 2.61 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 60 + QB ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 103 - QB ALA 60 far 0 100 0 - 8.4-11.1 HA LEU 29 - QB ALA 60 far 0 96 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1647 from aliabs.peaks (1.34, 1.34, 16.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + QB ALA 60 OK 100 100 - 100 Peak 1650 from aliabs.peaks (3.60, 3.60, 57.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + HA LYS 61 OK 100 100 - 100 Peak 1651 from aliabs.peaks (1.96, 3.60, 57.58 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 PRO 12 - HA LYS 61 far 0 98 0 - 6.0-9.2 HB3 MET 11 - HA LYS 61 far 0 99 0 - 7.5-11.0 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1652 from aliabs.peaks (2.08, 3.60, 57.58 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 76 0 - 6.2-6.3 HG3 PRO 98 - HA LYS 61 far 0 65 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 1653 from aliabs.peaks (1.25, 3.60, 57.58 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.6-3.6 3.8=97, 1.8/1683=37...(27) HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.4-3.9 3.8=97, 1.8/1683=38...(27) HG13 ILE 58 - HA LYS 61 far 0 99 0 - 5.2-6.0 HG12 ILE 58 - HA LYS 61 far 0 93 0 - 6.3-6.9 HG12 ILE 101 - HA LYS 61 far 0 76 0 - 7.1-8.0 QG2 THR 102 - HA LYS 61 far 0 93 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1654 from aliabs.peaks (1.26, 3.60, 57.58 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.4-3.9 3.8=97, 1.8/1683=38...(27) HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.6-3.6 3.8=97, 1.8/1683=37...(27) HG13 ILE 58 - HA LYS 61 far 0 92 0 - 5.2-6.0 HG12 ILE 58 - HA LYS 61 far 0 81 0 - 6.3-6.9 HG12 ILE 101 - HA LYS 61 far 0 57 0 - 7.1-8.0 QG2 THR 102 - HA LYS 61 far 0 99 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1655 from aliabs.peaks (1.60, 3.60, 57.58 ppm; 4.77 A increased from 4.49 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-5.0 5.2=77, 1717/3.0=44...(36) * HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 3.0-5.0 5.2=77, 1707/3.0=42...(36) HB2 LEU 97 - HA LYS 61 far 0 98 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1656 from aliabs.peaks (1.59, 3.60, 57.58 ppm; 4.77 A increased from 4.49 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-5.0 5.2=77, 1717/3.0=44...(36) HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 3.0-5.0 5.2=77, 1707/3.0=42...(36) HB2 LEU 97 - HA LYS 61 far 0 97 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1661 from aliabs.peaks (3.60, 1.96, 30.20 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-2.5 3.0=100 HD2 PRO 12 - HB2 LYS 61 far 0 76 0 - 5.2-8.5 Violated in 0 structures by 0.00 A. Peak 1662 from aliabs.peaks (1.96, 1.96, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 61 + HB2 LYS 61 OK 100 100 - 100 Peak 1663 from aliabs.peaks (2.08, 1.96, 30.20 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB2 LYS 61 far 0 76 0 - 6.1-6.6 HG3 PRO 98 - HB2 LYS 61 far 0 65 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 1664 from aliabs.peaks (1.25, 1.96, 30.20 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 99 0 - 6.9-7.9 HG12 ILE 58 - HB2 LYS 61 far 0 93 0 - 8.3-8.9 HG12 ILE 101 - HB2 LYS 61 far 0 76 0 - 8.3-9.1 QG2 THR 102 - HB2 LYS 61 far 0 93 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1665 from aliabs.peaks (1.26, 1.96, 30.20 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 92 0 - 6.9-7.9 HG12 ILE 58 - HB2 LYS 61 far 0 81 0 - 8.3-8.9 HG12 ILE 101 - HB2 LYS 61 far 0 57 0 - 8.3-9.1 QG2 THR 102 - HB2 LYS 61 far 0 99 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1666 from aliabs.peaks (1.60, 1.96, 30.20 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=100 * HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.4-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1667 from aliabs.peaks (1.59, 1.96, 30.20 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=100 HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.4-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1668 from aliabs.peaks (2.92, 1.96, 30.20 ppm; 5.73 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-5.0 4.8=100 HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.5 4.8=100 HB3 HIS 14 - HB2 LYS 61 far 15 99 15 - 2.4-8.1 Violated in 0 structures by 0.00 A. Peak 1669 from aliabs.peaks (2.91, 1.96, 30.20 ppm; 5.73 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.5 4.8=100 HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-5.0 4.8=100 HB3 HIS 14 - HB2 LYS 61 far 15 97 15 - 2.4-8.1 Violated in 0 structures by 0.00 A. Peak 1672 from aliabs.peaks (3.60, 2.08, 30.20 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 12 - HB3 LYS 61 far 0 76 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 1673 from aliabs.peaks (1.96, 2.08, 30.20 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 142 + HB3 GLU 142 OK 34 34 100 100 1.8-1.8 1.8=100 HG2 PRO 12 - HB3 LYS 61 far 0 98 0 - 4.4-8.9 HB3 LEU 132 - HB2 GLU 131 far 0 79 0 - 4.9-6.4 HB3 MET 11 - HB3 LYS 61 far 0 99 0 - 6.7-10.7 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 7.5-8.9 HG13 ILE 83 - HB2 GLU 131 far 0 58 0 - 8.7-11.2 HB ILE 136 - HB2 GLU 131 far 0 73 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 1674 from aliabs.peaks (2.08, 2.08, 30.20 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 61 + HB3 LYS 61 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 97 97 - 100 HB3 GLU 142 + HB3 GLU 142 OK 56 56 - 100 Peak 1675 from aliabs.peaks (1.25, 2.08, 30.20 ppm; 4.21 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 14 93 15 - 4.8-6.4 HG12 ILE 101 - HB3 LYS 61 far 0 76 0 - 7.4-8.0 HG13 ILE 58 - HB3 LYS 61 far 0 99 0 - 7.7-8.7 HG12 ILE 58 - HB3 LYS 61 far 0 93 0 - 8.9-9.4 QG2 THR 102 - HB3 LYS 61 far 0 93 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 1676 from aliabs.peaks (1.26, 2.08, 30.20 ppm; 4.21 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 15 97 15 - 4.8-6.4 HG12 ILE 101 - HB3 LYS 61 far 0 57 0 - 7.4-8.0 HG13 ILE 58 - HB3 LYS 61 far 0 92 0 - 7.7-8.7 HG12 ILE 58 - HB3 LYS 61 far 0 81 0 - 8.9-9.4 QG2 THR 102 - HB3 LYS 61 far 0 99 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 1677 from aliabs.peaks (1.60, 2.08, 30.20 ppm; 4.15 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.2 3.6=100 HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.6-4.0 3.6=100 HG3 ARG 144 - HB3 GLU 142 far 5 45 10 - 2.4-9.8 HG2 ARG 144 - HB3 GLU 142 far 3 61 5 - 4.1-9.2 HG2 ARG 141 - HB3 GLU 142 far 0 58 0 - 5.9-8.5 HB2 LEU 126 - HB2 GLU 131 far 0 58 0 - 8.5-10.9 HB2 LEU 97 - HB3 LYS 61 far 0 98 0 - 8.7-9.4 HB2 LEU 79 - HB2 GLU 131 far 0 97 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1678 from aliabs.peaks (1.59, 2.08, 30.20 ppm; 4.15 A): 2 out of 10 assignments used, quality = 1.00: HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.2 3.6=100 * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.6-4.0 3.6=100 HG3 ARG 144 - HB3 GLU 142 far 4 44 10 - 2.4-9.8 HG2 ARG 144 - HB3 GLU 142 far 3 61 5 - 4.1-9.2 HG2 ARG 141 - HB3 GLU 142 far 0 57 0 - 5.9-8.5 HG2 ARG 145 - HB3 GLU 142 far 0 31 0 - 8.0-14.5 HB2 LEU 126 - HB2 GLU 131 far 0 60 0 - 8.5-10.9 HB2 LEU 97 - HB3 LYS 61 far 0 97 0 - 8.7-9.4 HG3 ARG 145 - HB3 GLU 142 far 0 31 0 - 9.0-14.1 HB2 LEU 79 - HB2 GLU 131 far 0 97 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1679 from aliabs.peaks (2.92, 2.08, 30.20 ppm; 5.20 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.9 4.8=100 HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 HB3 HIS 14 - HB3 LYS 61 far 15 99 15 - 3.4-9.6 HB3 ASN 130 - HB2 GLU 131 far 4 77 5 - 4.1-6.2 Violated in 0 structures by 0.00 A. Peak 1680 from aliabs.peaks (2.91, 2.08, 30.20 ppm; 5.20 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-4.9 4.8=100 HB3 HIS 14 - HB3 LYS 61 far 15 97 15 - 3.4-9.6 HB3 ASN 130 - HB2 GLU 131 far 3 68 5 - 4.1-6.2 Violated in 0 structures by 0.00 A. Peak 1683 from aliabs.peaks (3.60, 1.25, 25.30 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.6-3.6 3.8=97, 1653/1.8=38...(27) HA LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.9 3.8=97, 1653/1.8=38...(27) HD2 PRO 12 - HG2 LYS 61 far 0 76 0 - 5.1-9.9 HD2 PRO 12 - HG3 LYS 61 far 0 70 0 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 1684 from aliabs.peaks (1.96, 1.25, 25.30 ppm; 3.89 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HG2 PRO 12 - HG2 LYS 61 far 5 98 5 - 4.4-10.6 HB3 MET 11 - HG2 LYS 61 far 0 99 0 - 5.1-10.9 HG2 PRO 12 - HG3 LYS 61 far 0 94 0 - 5.4-11.0 HB3 MET 11 - HG3 LYS 61 far 0 95 0 - 5.7-11.0 HB3 PRO 98 - HG3 LYS 61 far 0 96 0 - 6.9-10.3 HB3 PRO 98 - HG2 LYS 61 far 0 99 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1685 from aliabs.peaks (2.08, 1.25, 25.30 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 0 60 0 - 5.5-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 65 0 - 5.7-8.1 HB3 GLN 62 - HG3 LYS 61 far 0 70 0 - 7.3-8.0 HB3 GLN 62 - HG2 LYS 61 far 0 76 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 1686 from aliabs.peaks (1.25, 1.25, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 95 95 - 100 Peak 1687 from aliabs.peaks (1.26, 1.25, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 61 + HG2 LYS 61 OK 99 99 - 100 HG3 LYS 61 + HG3 LYS 61 OK 97 97 - 100 Reference assignment not found: HG3 LYS 61 - HG2 LYS 61 Peak 1688 from aliabs.peaks (1.60, 1.25, 25.30 ppm; 3.77 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 94 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 98 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1689 from aliabs.peaks (1.59, 1.25, 25.30 ppm; 3.77 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 93 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 97 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1690 from aliabs.peaks (2.92, 1.25, 25.30 ppm; 4.39 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.7 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.1-4.0 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.1-3.8 3.8=100 HB3 HIS 14 - HG2 LYS 61 far 5 99 5 - 3.2-10.3 HB3 HIS 14 - HG3 LYS 61 far 5 96 5 - 4.4-10.1 Violated in 0 structures by 0.00 A. Peak 1691 from aliabs.peaks (2.91, 1.25, 25.30 ppm; 4.39 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.1-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.7 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.1-3.8 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.0-4.2 3.8=100 HB3 HIS 14 - HG2 LYS 61 far 5 97 5 - 3.2-10.3 HB3 HIS 14 - HG3 LYS 61 far 5 93 5 - 4.4-10.1 Violated in 0 structures by 0.00 A. Peak 1694 from aliabs.peaks (3.60, 1.26, 25.30 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.9 3.8=100 HA LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.6-3.6 3.8=100 HD2 PRO 12 - HG2 LYS 61 far 0 70 0 - 5.1-9.9 HD2 PRO 12 - HG3 LYS 61 far 0 76 0 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 1695 from aliabs.peaks (1.96, 1.26, 25.30 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HG2 PRO 12 - HG2 LYS 61 far 9 94 10 - 4.4-10.6 HB3 MET 11 - HG2 LYS 61 far 0 95 0 - 5.1-10.9 HG2 PRO 12 - HG3 LYS 61 far 0 98 0 - 5.4-11.0 HB3 MET 11 - HG3 LYS 61 far 0 99 0 - 5.7-11.0 HB3 PRO 98 - HG3 LYS 61 far 0 99 0 - 6.9-10.3 HB3 PRO 98 - HG2 LYS 61 far 0 96 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1696 from aliabs.peaks (2.08, 1.26, 25.30 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 0 65 0 - 5.5-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 60 0 - 5.7-8.1 HB3 GLN 62 - HG3 LYS 61 far 0 76 0 - 7.3-8.0 HB3 GLN 62 - HG2 LYS 61 far 0 70 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 1697 from aliabs.peaks (1.25, 1.26, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 61 + HG3 LYS 61 OK 99 99 - 100 HG2 LYS 61 + HG2 LYS 61 OK 97 97 - 100 Reference assignment not found: HG2 LYS 61 - HG3 LYS 61 Peak 1698 from aliabs.peaks (1.26, 1.26, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 95 95 - 100 Peak 1699 from aliabs.peaks (1.60, 1.26, 25.30 ppm; 3.85 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 98 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 94 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1700 from aliabs.peaks (1.59, 1.26, 25.30 ppm; 3.85 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 97 0 - 8.3-10.4 HB2 LEU 97 - HG2 LYS 61 far 0 93 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1701 from aliabs.peaks (2.92, 1.26, 25.30 ppm; 4.59 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.1-3.8 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.3-3.7 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 96 96 100 100 2.1-4.0 3.8=100 HB3 HIS 14 - HG3 LYS 61 far 5 99 5 - 4.4-10.1 HB3 HIS 14 - HG2 LYS 61 far 5 96 5 - 3.2-10.3 Violated in 0 structures by 0.00 A. Peak 1702 from aliabs.peaks (2.91, 1.26, 25.30 ppm; 4.59 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.1-3.8 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.1-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 96 96 100 100 2.3-3.7 3.8=100 HB3 HIS 14 - HG3 LYS 61 far 5 97 5 - 4.4-10.1 HB3 HIS 14 - HG2 LYS 61 far 5 93 5 - 3.2-10.3 Violated in 0 structures by 0.00 A. Peak 1705 from aliabs.peaks (3.60, 1.60, 28.90 ppm; 4.73 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 3.0-5.0 5.2=75, 3.0/1707=42...(36) HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-5.0 5.2=75, 3.0/1717=44...(36) HD2 PRO 12 - HD2 LYS 61 far 8 76 10 - 5.2-10.4 HD2 PRO 12 - HD3 LYS 61 far 0 76 0 - 5.3-10.3 Violated in 0 structures by 0.00 A. Peak 1706 from aliabs.peaks (1.96, 1.60, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=97, 1.8/1707=36...(44) * HB2 LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.4-4.2 3.6=97, 1.8/1707=36...(44) HB3 MET 11 - HD2 LYS 61 far 5 99 5 - 3.6-10.4 HB3 MET 11 - HD3 LYS 61 far 5 99 5 - 3.3-10.2 HG2 PRO 12 - HD2 LYS 61 far 0 98 0 - 4.3-10.3 HG2 PRO 12 - HD3 LYS 61 far 0 98 0 - 4.9-11.8 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.2-11.2 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 1707 from aliabs.peaks (2.08, 1.60, 28.90 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-4.2 3.6=98, 1.8/1717=36...(41) HB3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.6-4.0 3.6=98, 1.8/1706=38...(41) HG3 PRO 98 - HD3 LYS 61 far 0 65 0 - 5.8-8.9 HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 6.3-9.0 HB3 GLN 62 - HD2 LYS 61 far 0 76 0 - 7.5-9.5 HB3 GLN 62 - HD3 LYS 61 far 0 76 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1708 from aliabs.peaks (1.25, 1.60, 28.90 ppm; 3.55 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.0-9.4 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 7.0-10.9 HG12 ILE 101 - HD2 LYS 61 far 0 76 0 - 7.3-9.4 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 7.4-11.9 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 7.6-10.7 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1709 from aliabs.peaks (1.26, 1.60, 28.90 ppm; 3.56 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.0-9.4 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 7.0-10.9 HG12 ILE 101 - HD2 LYS 61 far 0 57 0 - 7.3-9.4 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 7.4-11.9 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 7.6-10.7 HG12 ILE 58 - HD3 LYS 61 far 0 80 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 81 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1710 from aliabs.peaks (1.60, 1.60, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 Peak 1711 from aliabs.peaks (1.59, 1.60, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 Reference assignment not found: HD3 LYS 61 - HD2 LYS 61 Peak 1712 from aliabs.peaks (2.92, 1.60, 28.90 ppm; 3.47 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 HIS 14 - HD2 LYS 61 far 0 99 0 - 5.5-10.1 HB3 HIS 14 - HD3 LYS 61 far 0 99 0 - 5.6-10.1 Violated in 0 structures by 0.00 A. Peak 1713 from aliabs.peaks (2.91, 1.60, 28.90 ppm; 3.46 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 HIS 14 - HD2 LYS 61 far 0 97 0 - 5.5-10.1 HB3 HIS 14 - HD3 LYS 61 far 0 97 0 - 5.6-10.1 Violated in 0 structures by 0.00 A. Peak 1716 from aliabs.peaks (3.60, 1.59, 28.90 ppm; 4.73 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-5.0 5.2=75, 3.0/1717=44...(36) HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 3.0-5.0 5.2=75, 3.0/1718=42...(36) HD2 PRO 12 - HD2 LYS 61 far 8 76 10 - 5.2-10.4 HD2 PRO 12 - HD3 LYS 61 far 0 76 0 - 5.3-10.3 Violated in 0 structures by 0.00 A. Peak 1717 from aliabs.peaks (1.96, 1.59, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.0-3.8 3.6=97, 1.8/1718=36...(44) HB2 LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.4-4.2 3.6=97, 1.8/1718=36...(44) HB3 MET 11 - HD3 LYS 61 far 5 99 5 - 3.3-10.2 HB3 MET 11 - HD2 LYS 61 far 5 99 5 - 3.6-10.4 HG2 PRO 12 - HD2 LYS 61 far 0 98 0 - 4.3-10.3 HG2 PRO 12 - HD3 LYS 61 far 0 98 0 - 4.9-11.8 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.2-11.2 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 1718 from aliabs.peaks (2.08, 1.59, 28.90 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.6-4.0 3.6=98, 1.8/1706=38...(41) HB3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-4.2 3.6=98, 1.8/1717=36...(41) HG3 PRO 98 - HD3 LYS 61 far 0 65 0 - 5.8-8.9 HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 6.3-9.0 HB3 GLN 62 - HD2 LYS 61 far 0 76 0 - 7.5-9.5 HB3 GLN 62 - HD3 LYS 61 far 0 76 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1719 from aliabs.peaks (1.25, 1.59, 28.90 ppm; 3.55 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.0-9.4 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 7.0-10.9 HG12 ILE 101 - HD2 LYS 61 far 0 76 0 - 7.3-9.4 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 7.4-11.9 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 7.6-10.7 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1720 from aliabs.peaks (1.26, 1.59, 28.90 ppm; 3.56 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.0-9.4 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 7.0-10.9 HG12 ILE 101 - HD2 LYS 61 far 0 57 0 - 7.3-9.4 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 7.4-11.9 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 7.6-10.7 HG12 ILE 58 - HD3 LYS 61 far 0 81 0 - 7.9-11.8 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 8.4-12.4 HG12 ILE 58 - HD2 LYS 61 far 0 80 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1721 from aliabs.peaks (1.60, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 Reference assignment not found: HD2 LYS 61 - HD3 LYS 61 Peak 1722 from aliabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 Peak 1723 from aliabs.peaks (2.92, 1.59, 28.90 ppm; 3.47 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 14 - HD2 LYS 61 far 0 99 0 - 5.5-10.1 HB3 HIS 14 - HD3 LYS 61 far 0 99 0 - 5.6-10.1 Violated in 0 structures by 0.00 A. Peak 1724 from aliabs.peaks (2.91, 1.59, 28.90 ppm; 3.47 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 HIS 14 - HD2 LYS 61 far 0 97 0 - 5.5-10.1 HB3 HIS 14 - HD3 LYS 61 far 0 97 0 - 5.6-10.1 Violated in 0 structures by 0.00 A. Peak 1727 from aliabs.peaks (3.60, 2.92, 41.80 ppm; 5.45 A increased from 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-5.7 5.8=81, 9853/1.8=43...(32) HA LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.4-5.4 5.8=81, 3.0/1728=49...(32) HD2 PRO 12 - HE3 LYS 61 poor 15 74 20 - 4.9-9.3 HD2 PRO 12 - HE2 LYS 61 far 4 76 5 - 5.7-9.4 Violated in 0 structures by 0.00 A. Peak 1728 from aliabs.peaks (1.96, 2.92, 41.80 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.1-4.5 4.8=58, 1.8/1729=37...(38) * HB2 LYS 61 + HE2 LYS 61 OK 85 100 85 100 2.1-5.0 4.8=58, 1706/3.0=35...(38) HB3 MET 11 - HE2 LYS 61 far 5 99 5 - 4.1-10.1 HG2 PRO 12 - HE3 LYS 61 far 0 97 0 - 4.8-9.6 HB3 MET 11 - HE3 LYS 61 far 0 98 0 - 4.9-10.1 HB3 PRO 98 - HE3 LYS 61 far 0 98 0 - 5.1-10.8 HG2 PRO 12 - HE2 LYS 61 far 0 98 0 - 5.8-11.1 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 5.9-11.1 Violated in 0 structures by 0.00 A. Peak 1729 from aliabs.peaks (2.08, 2.92, 41.80 ppm; 4.24 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.0-4.7 4.8=68, 1.8/1728=44...(37) * HB3 LYS 61 + HE2 LYS 61 OK 90 100 90 100 2.1-4.9 4.8=68, 1.8/1728=38...(37) HG3 PRO 98 - HE3 LYS 61 far 6 64 10 - 4.1-9.0 HG3 PRO 98 - HE2 LYS 61 far 3 65 5 - 4.4-9.5 HB3 GLN 62 - HE2 LYS 61 far 0 76 0 - 6.9-10.3 HB3 GLN 62 - HE3 LYS 61 far 0 74 0 - 6.9-10.1 Violated in 1 structures by 0.00 A. Peak 1730 from aliabs.peaks (1.25, 2.92, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 61 + HE2 LYS 61 OK 99 100 100 99 2.3-3.7 3.8=82, 3.0/1728=22...(24) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 99 2.1-4.0 3.8=82, 3.0/1728=26...(24) HG3 LYS 61 + HE3 LYS 61 OK 97 98 100 99 2.1-3.8 3.8=82, 3.0/1728=26...(24) HG3 LYS 61 + HE2 LYS 61 OK 93 99 95 99 2.0-4.2 3.8=82, 3.0/1728=22...(24) HG12 ILE 101 - HE3 LYS 61 far 0 74 0 - 5.4-10.2 HG12 ILE 101 - HE2 LYS 61 far 0 76 0 - 6.0-10.2 QG2 THR 102 - HE3 LYS 61 far 0 92 0 - 6.2-12.8 HG13 ILE 58 - HE2 LYS 61 far 0 99 0 - 6.2-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 97 0 - 7.0-10.8 HG12 ILE 58 - HE2 LYS 61 far 0 93 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 93 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 92 0 - 7.7-11.7 QG2 THR 99 - HE3 LYS 61 far 0 93 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 97 0 - 9.2-13.9 QG2 THR 99 - HE2 LYS 61 far 0 95 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 98 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1731 from aliabs.peaks (1.26, 2.92, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 99 99 100 99 2.1-3.8 3.8=83, 3.0/1728=26...(24) HG2 LYS 61 + HE2 LYS 61 OK 98 99 100 99 2.3-3.7 3.8=83, 3.0/1728=22...(24) HG2 LYS 61 + HE3 LYS 61 OK 97 98 100 99 2.1-4.0 3.8=83, 3.0/1728=26...(24) * HG3 LYS 61 + HE2 LYS 61 OK 94 100 95 99 2.0-4.2 3.8=83, 3.0/1728=22...(24) HG12 ILE 101 - HE3 LYS 61 far 0 56 0 - 5.4-10.2 HG12 ILE 101 - HE2 LYS 61 far 0 57 0 - 6.0-10.2 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 6.2-12.8 HG13 ILE 58 - HE2 LYS 61 far 0 92 0 - 6.2-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 90 0 - 7.0-10.8 HG12 ILE 58 - HE2 LYS 61 far 0 81 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 99 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 79 0 - 7.7-11.7 QG2 THR 99 - HE3 LYS 61 far 0 98 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 99 0 - 9.2-13.9 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1732 from aliabs.peaks (1.60, 2.92, 41.80 ppm; 3.05 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 7.7-12.2 HB2 LEU 97 - HE2 LYS 61 far 0 98 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1733 from aliabs.peaks (1.59, 2.92, 41.80 ppm; 3.05 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.7-12.2 HB2 LEU 97 - HE2 LYS 61 far 0 97 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1734 from aliabs.peaks (2.92, 2.92, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 99 99 - 100 Peak 1735 from aliabs.peaks (2.91, 2.92, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 99 99 - 100 Reference assignment not found: HE3 LYS 61 - HE2 LYS 61 Peak 1738 from aliabs.peaks (3.60, 2.91, 41.80 ppm; 5.45 A increased from 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-5.4 5.8=81, 3.0/1739=49...(32) HA LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-5.7 5.8=81, 9853/1.8=43...(32) HD2 PRO 12 - HE3 LYS 61 poor 15 76 20 - 4.9-9.3 HD2 PRO 12 - HE2 LYS 61 far 4 74 5 - 5.7-9.4 Violated in 0 structures by 0.00 A. Peak 1739 from aliabs.peaks (1.96, 2.91, 41.80 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.1-4.5 4.8=58, 1.8/1740=37...(38) HB2 LYS 61 + HE2 LYS 61 OK 84 99 85 100 2.1-5.0 4.8=58, 1706/3.0=35...(38) HB3 MET 11 - HE2 LYS 61 far 5 98 5 - 4.1-10.1 HG2 PRO 12 - HE3 LYS 61 far 0 98 0 - 4.8-9.6 HB3 MET 11 - HE3 LYS 61 far 0 99 0 - 4.9-10.1 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 5.1-10.8 HG2 PRO 12 - HE2 LYS 61 far 0 97 0 - 5.8-11.1 HB3 PRO 98 - HE2 LYS 61 far 0 98 0 - 5.9-11.1 Violated in 0 structures by 0.00 A. Peak 1740 from aliabs.peaks (2.08, 2.91, 41.80 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=69, 1.8/1739=45...(37) HB3 LYS 61 + HE2 LYS 61 OK 89 99 90 100 2.1-4.9 4.8=69, 1.8/1739=38...(37) HG3 PRO 98 - HE3 LYS 61 far 7 65 10 - 4.1-9.0 HG3 PRO 98 - HE2 LYS 61 far 3 64 5 - 4.4-9.5 HB3 GLN 62 - HE2 LYS 61 far 0 74 0 - 6.9-10.3 HB3 GLN 62 - HE3 LYS 61 far 0 76 0 - 6.9-10.1 Violated in 1 structures by 0.00 A. Peak 1741 from aliabs.peaks (1.25, 2.91, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 61 + HE3 LYS 61 OK 99 100 100 99 2.1-4.0 3.8=82, 3.0/1739=26...(24) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 99 2.3-3.7 3.8=82, 3.0/1739=22...(24) HG3 LYS 61 + HE3 LYS 61 OK 98 99 100 99 2.1-3.8 3.8=82, 3.0/1739=26...(24) HG3 LYS 61 + HE2 LYS 61 OK 92 98 95 99 2.0-4.2 3.8=82, 3.0/1739=22...(24) HG12 ILE 101 - HE3 LYS 61 far 0 76 0 - 5.4-10.2 HG12 ILE 101 - HE2 LYS 61 far 0 74 0 - 6.0-10.2 QG2 THR 102 - HE3 LYS 61 far 0 93 0 - 6.2-12.8 HG13 ILE 58 - HE2 LYS 61 far 0 97 0 - 6.2-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 99 0 - 7.0-10.8 HG12 ILE 58 - HE2 LYS 61 far 0 92 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 92 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 93 0 - 7.7-11.7 QG2 THR 99 - HE3 LYS 61 far 0 95 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 98 0 - 9.2-13.9 QG2 THR 99 - HE2 LYS 61 far 0 93 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 97 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1742 from aliabs.peaks (1.26, 2.91, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: * HG3 LYS 61 + HE3 LYS 61 OK 99 100 100 99 2.1-3.8 3.8=83, 3.0/1739=26...(24) HG2 LYS 61 + HE3 LYS 61 OK 98 99 100 99 2.1-4.0 3.8=83, 3.0/1739=26...(24) HG2 LYS 61 + HE2 LYS 61 OK 97 98 100 99 2.3-3.7 3.8=83, 3.0/1739=22...(24) HG3 LYS 61 + HE2 LYS 61 OK 94 99 95 99 2.0-4.2 3.8=83, 3.0/1739=22...(24) HG12 ILE 101 - HE3 LYS 61 far 0 57 0 - 5.4-10.2 HG12 ILE 101 - HE2 LYS 61 far 0 56 0 - 6.0-10.2 QG2 THR 102 - HE3 LYS 61 far 0 99 0 - 6.2-12.8 HG13 ILE 58 - HE2 LYS 61 far 0 90 0 - 6.2-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 92 0 - 7.0-10.8 HG12 ILE 58 - HE2 LYS 61 far 0 79 0 - 7.2-12.0 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 7.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 81 0 - 7.7-11.7 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 9.2-13.9 HB3 LEU 97 - HE3 LYS 61 far 0 100 0 - 9.2-13.9 QG2 THR 99 - HE2 LYS 61 far 0 98 0 - 9.7-14.0 HB3 LEU 97 - HE2 LYS 61 far 0 99 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1743 from aliabs.peaks (1.60, 2.91, 41.80 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-2.8 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 98 0 - 7.7-12.2 HB2 LEU 97 - HE2 LYS 61 far 0 97 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1744 from aliabs.peaks (1.59, 2.91, 41.80 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-2.8 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 7.7-12.2 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1745 from aliabs.peaks (2.92, 2.91, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE2 LYS 61 + HE2 LYS 61 OK 99 99 - 100 Reference assignment not found: HE2 LYS 61 - HE3 LYS 61 Peak 1746 from aliabs.peaks (2.91, 2.91, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE2 LYS 61 + HE2 LYS 61 OK 99 99 - 100 Peak 1749 from aliabs.peaks (4.64, 4.64, 53.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 62 + HA GLN 62 OK 100 100 - 100 Peak 1750 from aliabs.peaks (1.90, 4.64, 53.28 ppm; 6.16 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.5-2.6 3.0=100 HG3 PRO 12 - HA GLN 62 poor 17 68 25 - 4.3-13.6 HB2 MET 59 - HA GLN 62 far 9 92 10 - 6.7-8.1 HB3 LYS 24 - HA GLN 62 far 0 100 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 1751 from aliabs.peaks (2.06, 4.64, 53.28 ppm; 5.56 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LYS 61 + HA GLN 62 OK 56 76 100 74 4.6-5.0 6587/2.9=37, ~10528=25...(7) HG3 PRO 98 - HA GLN 62 far 0 100 0 - 8.7-9.4 HG2 PRO 98 - HA GLN 62 far 0 90 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1752 from aliabs.peaks (2.26, 4.64, 53.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HB3 PRO 12 - HA GLN 62 lone 1 78 60 2 4.2-13.2 Violated in 0 structures by 0.00 A. Peak 1753 from aliabs.peaks (2.26, 4.64, 53.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HB3 PRO 12 - HA GLN 62 lone 1 81 60 2 4.2-13.2 Violated in 0 structures by 0.00 A. Peak 1757 from aliabs.peaks (4.64, 1.90, 32.69 ppm; 5.12 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.5-2.6 3.0=100 HA ASP 16 - HB3 LYS 24 far 4 88 5 - 5.1-16.6 HA ASP 16 - HB2 GLN 62 far 0 89 0 - 6.6-14.5 HA GLN 62 - HB3 LYS 24 far 0 100 0 - 8.5-12.1 HA LEU 87 - HB3 LYS 93 far 0 54 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1758 from aliabs.peaks (1.90, 1.90, 32.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 62 + HB2 GLN 62 OK 100 100 - 100 HB3 LYS 24 + HB3 LYS 24 OK 100 100 - 100 HB3 LYS 93 + HB3 LYS 93 OK 53 53 - 100 Peak 1759 from aliabs.peaks (2.06, 1.90, 32.69 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 61 + HB2 GLN 62 OK 23 76 95 33 3.9-4.1 6587/4.0=13, 8332/8273=9...(6) HB2 LEU 26 - HB3 LYS 24 far 0 82 0 - 6.5-7.4 HG3 PRO 98 - HB2 GLN 62 far 0 100 0 - 6.8-7.9 HB3 GLN 62 - HB3 LYS 24 far 0 100 0 - 7.8-11.9 HG2 PRO 98 - HB2 GLN 62 far 0 90 0 - 8.0-9.2 HG2 PRO 98 - HB3 LYS 93 far 0 44 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1760 from aliabs.peaks (2.26, 1.90, 32.69 ppm; 4.39 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 12 - HB2 GLN 62 far 4 78 5 - 4.6-13.2 HG2 GLU 90 - HB3 LYS 93 far 0 48 0 - 5.5-6.2 HB3 PRO 12 - HB3 LYS 24 far 0 77 0 - 6.6-19.8 HG3 GLU 90 - HB3 LYS 93 far 0 53 0 - 6.8-7.1 HG3 GLU 75 - HB3 LYS 93 far 0 27 0 - 9.0-10.0 HG3 GLN 62 - HB3 LYS 24 far 0 100 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 1761 from aliabs.peaks (2.26, 1.90, 32.69 ppm; 4.39 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 PRO 12 - HB2 GLN 62 far 4 81 5 - 4.6-13.2 HG2 GLU 90 - HB3 LYS 93 far 0 47 0 - 5.5-6.2 HB3 PRO 12 - HB3 LYS 24 far 0 80 0 - 6.6-19.8 HG3 GLU 90 - HB3 LYS 93 far 0 54 0 - 6.8-7.1 HG3 GLU 75 - HB3 LYS 93 far 0 26 0 - 9.0-10.0 HG3 GLN 62 - HB3 LYS 24 far 0 100 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 1765 from aliabs.peaks (4.64, 2.06, 32.69 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.3-2.4 3.0=100 HA ASP 16 - HB3 GLN 62 far 0 89 0 - 5.9-14.5 Violated in 0 structures by 0.00 A. Peak 1766 from aliabs.peaks (1.90, 2.06, 32.69 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB3 GLN 62 far 3 68 5 - 3.5-14.8 HB2 MET 59 - HB3 GLN 62 far 0 92 0 - 6.8-8.6 HB3 LYS 24 - HB3 GLN 62 far 0 100 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 1767 from aliabs.peaks (2.06, 2.06, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 62 + HB3 GLN 62 OK 100 100 - 100 Peak 1768 from aliabs.peaks (2.26, 2.06, 32.69 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 * HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 far 4 78 5 - 4.4-14.5 Violated in 0 structures by 0.00 A. Peak 1769 from aliabs.peaks (2.26, 2.06, 32.69 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 far 4 81 5 - 4.4-14.5 Violated in 0 structures by 0.00 A. Peak 1773 from aliabs.peaks (4.64, 2.26, 33.54 ppm; 4.99 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HA GLN 111 - HB3 MET 113 far 2 43 5 - 5.3-7.8 HA PRO 129 - HB3 MET 113 far 0 62 0 - 6.5-8.6 HA ASP 16 - HG3 GLN 62 far 0 89 0 - 8.3-14.6 HA ASP 16 - HG2 GLN 62 far 0 89 0 - 8.8-14.8 Violated in 0 structures by 0.00 A. Peak 1774 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 - HG3 GLN 62 far 0 92 0 - 4.6-7.3 HB2 MET 59 - HG2 GLN 62 far 0 92 0 - 5.0-6.3 HG3 PRO 12 - HG3 GLN 62 far 0 68 0 - 5.8-16.0 HG3 PRO 12 - HG2 GLN 62 far 0 68 0 - 5.9-14.8 HB3 GLN 111 - HB3 MET 113 far 0 64 0 - 7.2-9.5 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 8.1-8.9 HB3 LEU 69 - HB3 MET 113 far 0 61 0 - 8.8-10.5 HB ILE 101 - HG3 GLN 62 far 0 99 0 - 8.9-9.7 HB3 LYS 24 - HG3 GLN 62 far 0 100 0 - 9.5-13.5 QE MET 68 - HG3 GLN 62 far 0 87 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1775 from aliabs.peaks (2.06, 2.26, 33.54 ppm; 3.70 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 76 0 - 4.6-5.5 HB3 LYS 61 - HG3 GLN 62 far 0 76 0 - 5.1-6.4 HG3 PRO 98 - HG2 GLN 62 far 0 100 0 - 5.4-6.4 HG3 PRO 98 - HG3 GLN 62 far 0 100 0 - 5.8-7.7 HG2 PRO 98 - HG2 GLN 62 far 0 90 0 - 6.3-7.2 HG2 PRO 98 - HG3 GLN 62 far 0 90 0 - 6.8-8.4 HB2 PRO 129 - HB3 MET 113 far 0 36 0 - 8.0-10.0 HD2 ARG 49 - HB3 MET 113 far 0 45 0 - 8.9-14.5 HB2 GLU 131 - HB3 MET 113 far 0 38 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 1776 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 59 59 - 100 Peak 1777 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 58 58 - 100 Reference assignment not found: HG3 GLN 62 - HG2 GLN 62 Peak 1781 from aliabs.peaks (4.64, 2.26, 33.54 ppm; 4.99 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.6-4.2 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.6-3.8 3.9=100 HA GLN 111 - HB3 MET 113 far 2 41 5 - 5.3-7.8 HA PRO 129 - HB3 MET 113 far 0 59 0 - 6.5-8.6 HA ASP 16 - HG3 GLN 62 far 0 89 0 - 8.3-14.6 HA ASP 16 - HG2 GLN 62 far 0 89 0 - 8.8-14.8 Violated in 0 structures by 0.00 A. Peak 1782 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB2 MET 59 - HG3 GLN 62 far 0 92 0 - 4.6-7.3 HB2 MET 59 - HG2 GLN 62 far 0 92 0 - 5.0-6.3 HG3 PRO 12 - HG3 GLN 62 far 0 68 0 - 5.8-16.0 HG3 PRO 12 - HG2 GLN 62 far 0 68 0 - 5.9-14.8 HB3 GLN 111 - HB3 MET 113 far 0 62 0 - 7.2-9.5 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 8.1-8.9 HB3 LEU 69 - HB3 MET 113 far 0 59 0 - 8.8-10.5 HB ILE 101 - HG3 GLN 62 far 0 99 0 - 8.9-9.7 HB3 LYS 24 - HG3 GLN 62 far 0 100 0 - 9.5-13.5 QE MET 68 - HG3 GLN 62 far 0 87 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1783 from aliabs.peaks (2.06, 2.26, 33.54 ppm; 3.70 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 76 0 - 4.6-5.5 HB3 LYS 61 - HG3 GLN 62 far 0 76 0 - 5.1-6.4 HG3 PRO 98 - HG2 GLN 62 far 0 100 0 - 5.4-6.4 HG3 PRO 98 - HG3 GLN 62 far 0 100 0 - 5.8-7.7 HG2 PRO 98 - HG2 GLN 62 far 0 90 0 - 6.3-7.2 HG2 PRO 98 - HG3 GLN 62 far 0 90 0 - 6.8-8.4 HB2 PRO 129 - HB3 MET 113 far 0 35 0 - 8.0-10.0 HD2 ARG 49 - HB3 MET 113 far 0 43 0 - 8.9-14.5 HB2 GLU 131 - HB3 MET 113 far 0 36 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 1784 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 57 57 - 100 Reference assignment not found: HG2 GLN 62 - HG3 GLN 62 Peak 1785 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 56 56 - 100 Peak 1788 from aliabs.peaks (4.02, 4.02, 62.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 63 + HA VAL 63 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 87 87 - 100 HB2 SER 103 + HB2 SER 103 OK 63 63 - 100 Peak 1789 from aliabs.peaks (2.00, 4.02, 62.82 ppm; 3.72 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-2.3 3.0=100 HB ILE 56 + HA VAL 63 OK 57 89 70 91 3.9-4.7 2.1/10608=38...(14) QE MET 59 - HB2 SER 103 far 0 67 0 - 5.2-7.3 QE MET 59 - HA VAL 63 far 0 100 0 - 6.4-7.8 QE MET 11 - HA VAL 63 far 0 98 0 - 6.6-11.7 QE MET 59 - HB3 SER 100 far 0 91 0 - 8.2-10.2 HB2 GLN 111 - HB2 SER 103 far 0 63 0 - 8.7-10.0 HB2 GLN 111 - HA VAL 63 far 0 97 0 - 8.9-9.5 QE MET 113 - HB2 SER 103 far 0 68 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1790 from aliabs.peaks (0.93, 4.02, 62.82 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 63 + HA VAL 63 OK 100 100 100 100 3.0-3.1 3.2=100 QG2 VAL 63 + HA VAL 63 OK 76 76 100 100 2.6-2.8 3.2=100 HB2 LEU 64 - HA VAL 63 far 0 95 0 - 4.9-5.3 QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.2-6.5 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 7.6-8.6 HB2 LEU 108 - HB2 SER 103 far 0 67 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1791 from aliabs.peaks (0.95, 4.02, 62.82 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 63 + HA VAL 63 OK 100 100 100 100 2.6-2.8 3.2=100 QG1 VAL 63 + HA VAL 63 OK 76 76 100 100 3.0-3.1 3.2=100 QD1 LEU 29 - HA VAL 63 far 0 73 0 - 7.4-7.9 QG1 VAL 53 - HA VAL 63 far 0 87 0 - 7.6-8.6 HB2 LEU 108 - HB2 SER 103 far 0 39 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1793 from aliabs.peaks (4.02, 2.00, 31.91 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 63 + HB VAL 63 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1794 from aliabs.peaks (2.00, 2.00, 31.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 63 + HB VAL 63 OK 100 100 - 100 Peak 1795 from aliabs.peaks (0.93, 2.00, 31.91 ppm; 2.80 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 + HB VAL 63 OK 76 76 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB VAL 63 far 0 99 0 - 5.7-6.0 HB2 LEU 64 - HB VAL 63 far 0 95 0 - 6.6-7.1 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 1796 from aliabs.peaks (0.95, 2.00, 31.91 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 + HB VAL 63 OK 76 76 100 100 2.1-2.1 2.1=100 QG1 VAL 53 - HB VAL 63 far 0 87 0 - 6.7-8.0 QD1 LEU 29 - HB VAL 63 far 0 73 0 - 6.9-7.6 HB2 LEU 39 - HB VAL 63 far 0 68 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 1798 from aliabs.peaks (4.02, 0.93, 21.61 ppm; 3.24 A increased from 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 63 + QG1 VAL 63 OK 100 100 100 100 3.0-3.1 3.2=100 HA VAL 63 - QG1 VAL 53 far 0 58 0 - 7.6-8.6 HA LYS 114 - QG1 VAL 53 far 0 38 0 - 7.7-8.6 HA MET 113 - QG1 VAL 53 far 0 35 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1799 from aliabs.peaks (2.00, 0.93, 21.61 ppm; 2.85 A): 1 out of 10 assignments used, quality = 1.00: * HB VAL 63 + QG1 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 56 - QG1 VAL 63 far 0 89 0 - 4.3-4.8 HB ILE 56 - QG1 VAL 53 far 0 45 0 - 4.3-5.7 QE MET 11 - QG1 VAL 63 far 0 98 0 - 4.6-10.0 HG3 PRO 52 - QG1 VAL 53 far 0 57 0 - 6.7-7.8 HB VAL 63 - QG1 VAL 53 far 0 58 0 - 6.7-8.0 QE MET 59 - QG1 VAL 63 far 0 100 0 - 7.2-8.4 HB2 GLN 111 - QG1 VAL 53 far 0 53 0 - 7.5-8.8 QE MET 59 - QG1 VAL 53 far 0 57 0 - 8.8-10.4 HB2 GLN 111 - QG1 VAL 63 far 0 97 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1800 from aliabs.peaks (0.93, 0.93, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 63 + QG1 VAL 63 OK 100 100 - 100 QG1 VAL 53 + QG1 VAL 53 OK 57 57 - 100 Peak 1801 from aliabs.peaks (0.95, 0.93, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 0.87: QG1 VAL 63 + QG1 VAL 63 OK 76 76 - 100 QG1 VAL 53 + QG1 VAL 53 OK 44 44 - 100 Reference assignment not found: QG2 VAL 63 - QG1 VAL 63 Peak 1803 from aliabs.peaks (4.02, 0.95, 20.53 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 63 + QG2 VAL 63 OK 99 100 100 99 2.6-2.8 3.2=96, 8284/8351=41...(7) HA LEU 69 - QG2 VAL 63 far 0 93 0 - 9.2-9.4 HB THR 107 - QG2 VAL 63 far 0 99 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1804 from aliabs.peaks (2.00, 0.95, 20.53 ppm; 2.89 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 56 + QG2 VAL 63 OK 65 89 90 81 2.6-3.6 3.2/9866=31, ~8356=12...(19) QE MET 59 - QG2 VAL 63 far 0 100 0 - 5.9-7.5 QE MET 11 - QG2 VAL 63 far 0 98 0 - 6.6-11.6 HB2 GLN 111 - QG2 VAL 63 far 0 97 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 1805 from aliabs.peaks (0.93, 0.95, 20.53 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QG2 VAL 63 + QG2 VAL 63 OK 76 76 - 100 Reference assignment not found: QG1 VAL 63 - QG2 VAL 63 Peak 1806 from aliabs.peaks (0.95, 0.95, 20.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 63 + QG2 VAL 63 OK 100 100 - 100 Peak 1809 from aliabs.peaks (4.18, 4.18, 53.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HA LEU 64 OK 100 100 - 100 Peak 1810 from aliabs.peaks (0.92, 4.18, 53.78 ppm; 3.98 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 QD1 LEU 97 + HA LEU 64 OK 49 73 100 67 2.8-3.9 2.1/1814=33...(13) QG2 ILE 56 + HA LEU 64 OK 26 60 65 67 4.3-4.7 10622/3.0=34...(10) QD2 LEU 29 - HA LEU 64 far 0 100 0 - 4.8-5.5 QG1 VAL 63 - HA LEU 64 far 0 95 0 - 4.8-5.2 QD1 ILE 101 - HA LEU 64 far 0 71 0 - 5.7-6.5 HB2 LEU 108 - HA LEU 64 far 0 97 0 - 7.0-8.3 QG2 ILE 91 - HA LEU 64 far 0 65 0 - 7.4-7.8 QG2 ILE 101 - HA LEU 64 far 0 65 0 - 7.5-8.1 QG1 VAL 53 - HA LEU 64 far 0 87 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1811 from aliabs.peaks (1.63, 4.18, 53.78 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 64 + HA LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 LEU 97 - HA LEU 64 far 0 76 0 - 5.6-6.6 HB2 PRO 57 - HA LEU 64 far 0 60 0 - 5.9-6.5 HG LEU 108 - HA LEU 64 far 0 81 0 - 7.4-9.1 HB3 LEU 26 - HA LEU 64 far 0 87 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1812 from aliabs.peaks (1.15, 4.18, 53.78 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 64 + HA LEU 64 OK 100 100 100 100 3.5-3.6 3.7=100 QG2 THR 92 - HA LEU 64 far 0 99 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 1813 from aliabs.peaks (0.65, 4.18, 53.78 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 64 + HA LEU 64 OK 100 100 100 100 4.0-4.1 4.0=100 QD1 ILE 56 - HA LEU 64 far 0 100 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 1814 from aliabs.peaks (0.87, 4.18, 53.78 ppm; 3.23 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HA LEU 64 OK 98 100 100 98 2.3-2.8 1849=68, 1850/3.0=62...(11) QD2 LEU 97 + HA LEU 64 OK 65 89 100 73 2.2-3.0 1849=36, 6627/6622=18...(15) QD1 LEU 97 + HA LEU 64 OK 25 65 65 59 2.8-3.9 2.1/1849=26, 1822/3.0=10...(15) QG2 ILE 56 - HA LEU 64 far 0 78 0 - 4.3-4.7 QD1 ILE 101 - HA LEU 64 far 0 68 0 - 5.7-6.5 QG2 ILE 101 - HA LEU 64 far 0 73 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 1817 from aliabs.peaks (4.18, 0.92, 42.22 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from aliabs.peaks (0.92, 0.92, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 64 + HB2 LEU 64 OK 100 100 - 100 Peak 1819 from aliabs.peaks (1.63, 0.92, 42.22 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HB3 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 97 + HB2 LEU 64 OK 73 76 100 97 5.2-7.0 ~1814=31, ~1849=31...(21) HB2 PRO 57 + HB2 LEU 64 OK 60 60 100 100 3.9-5.0 ~9879=90, ~11011=89...(33) HG LEU 108 + HB2 LEU 64 OK 56 81 100 69 5.6-7.3 ~9878=28, ~9266=26...(7) HB2 LYS 114 - HB2 LEU 64 far 0 78 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1820 from aliabs.peaks (1.15, 0.92, 42.22 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 THR 92 - HB2 LEU 64 far 0 99 0 - 5.1-6.0 QB ALA 105 - HB2 LEU 64 far 0 89 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1821 from aliabs.peaks (0.65, 0.92, 42.22 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.3-2.5 3.1=100 QD1 ILE 56 - HB2 LEU 64 far 0 100 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 1822 from aliabs.peaks (0.87, 0.92, 42.22 ppm; 2.86 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.3-2.4 1850=100, 1851/1.8=40...(12) QD1 LEU 97 + HB2 LEU 64 OK 28 65 90 48 2.1-3.9 9129/10634=10, ~1814=6...(16) QD2 LEU 97 + HB2 LEU 64 OK 27 89 65 47 3.0-4.1 1849/3.0=15, 6627/4.4=8...(15) QG2 ILE 56 - HB2 LEU 64 far 0 78 0 - 4.2-5.0 QD1 ILE 101 - HB2 LEU 64 far 0 68 0 - 5.2-6.2 QG2 ILE 101 - HB2 LEU 64 far 0 73 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 1825 from aliabs.peaks (4.18, 1.63, 42.22 ppm; 4.95 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 HA TRP 88 + HB2 LEU 87 OK 23 91 25 99 4.4-6.0 ~7011=53, 8931/8881=50...(14) HA LYS 76 - HB2 LEU 87 poor 13 67 20 - 5.2-6.9 HA PHE 67 - HB3 LEU 26 far 0 34 0 - 7.0-7.6 HA LEU 64 - HB3 LEU 26 far 0 56 0 - 8.8-9.2 HA PHE 43 - HB3 LEU 26 far 0 42 0 - 9.2-9.8 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1826 from aliabs.peaks (0.92, 1.63, 42.22 ppm; 3.63 A): 3 out of 17 assignments used, quality = 1.00: * HB2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 29 + HB3 LEU 26 OK 55 55 100 100 3.9-4.1 8074/3.2=45...(25) QG2 ILE 56 + HB3 LEU 64 OK 45 60 100 75 2.8-3.7 10622=49, 1842/1843=16...(11) QD1 LEU 97 - HB3 LEU 64 poor 18 73 25 - 3.6-5.4 QG2 ILE 56 - HB3 LEU 26 far 0 27 0 - 5.2-6.0 QG2 ILE 91 - HB2 LEU 87 far 0 57 0 - 5.6-8.3 QG1 VAL 63 - HB3 LEU 64 far 0 95 0 - 5.8-6.0 QG1 VAL 63 - HB3 LEU 26 far 0 49 0 - 6.1-6.4 QD1 ILE 101 - HB3 LEU 64 far 0 71 0 - 6.2-7.6 QG1 VAL 53 - HB3 LEU 26 far 0 43 0 - 6.3-7.0 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.3-6.8 HB2 LEU 108 - HB3 LEU 64 far 0 97 0 - 6.5-8.0 QG2 ILE 101 - HB3 LEU 64 far 0 65 0 - 7.0-8.3 QG1 VAL 53 - HB3 LEU 64 far 0 87 0 - 7.1-8.2 QG2 ILE 91 - HB3 LEU 64 far 0 65 0 - 8.0-8.4 HB2 LEU 108 - HB2 LEU 87 far 0 90 0 - 8.7-12.1 QG2 VAL 80 - HB2 LEU 87 far 0 86 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1827 from aliabs.peaks (1.63, 1.63, 42.22 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 HB2 LEU 87 + HB2 LEU 87 OK 91 91 - 100 HB3 LEU 26 + HB3 LEU 26 OK 43 43 - 100 Peak 1828 from aliabs.peaks (1.15, 1.63, 42.22 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 LYS 76 + HB2 LEU 87 OK 20 81 25 100 4.2-6.9 ~8665=32, ~10772=31...(36) QG2 THR 92 - HB3 LEU 64 far 0 99 0 - 6.5-7.5 QB ALA 105 - HB2 LEU 87 far 0 80 0 - 6.7-7.3 HG LEU 64 - HB3 LEU 26 far 0 56 0 - 7.6-8.2 QG2 THR 92 - HB2 LEU 87 far 0 91 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 1829 from aliabs.peaks (0.65, 1.63, 42.22 ppm; 4.64 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.1-2.3 3.1=100 QD1 ILE 56 + HB3 LEU 26 OK 55 55 100 100 3.6-4.7 10595/3.1=83...(28) QD1 ILE 56 - HB3 LEU 64 far 15 100 15 - 4.7-6.3 QD1 ILE 83 - HB2 LEU 87 far 0 55 0 - 7.3-9.7 QD2 LEU 64 - HB3 LEU 26 far 0 56 0 - 8.2-8.7 QD1 LEU 126 - HB2 LEU 87 far 0 93 0 - 8.5-11.1 QD2 LEU 79 - HB2 LEU 87 far 0 80 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 1830 from aliabs.peaks (0.87, 1.63, 42.22 ppm; 3.94 A): 4 out of 11 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 69 78 100 88 2.8-3.7 11010=68, 1838/3.0=23...(14) QD2 LEU 97 + HB3 LEU 64 OK 22 89 30 82 4.2-5.4 1849/3.0=27, 1822/1.8=19...(23) QD1 LEU 97 + HB3 LEU 64 OK 21 65 40 78 3.6-5.4 1822/1.8=18, ~1814=14...(19) QG2 ILE 56 - HB3 LEU 26 far 0 37 0 - 5.2-6.0 QD1 ILE 101 - HB3 LEU 64 far 0 68 0 - 6.2-7.6 QG2 ILE 101 - HB3 LEU 64 far 0 73 0 - 7.0-8.3 HB3 LEU 42 - HB3 LEU 26 far 0 56 0 - 7.3-8.0 QD1 LEU 64 - HB3 LEU 26 far 0 56 0 - 7.5-8.1 QG2 ILE 83 - HB2 LEU 87 far 0 94 0 - 7.5-8.7 QD2 LEU 97 - HB3 LEU 26 far 0 44 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1833 from aliabs.peaks (4.18, 1.15, 27.00 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 64 + HG LEU 64 OK 100 100 100 100 3.5-3.6 3.7=100 HA PHE 67 - HG LEU 64 far 0 73 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 1834 from aliabs.peaks (0.92, 1.15, 27.00 ppm; 4.18 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 56 + HG LEU 64 OK 50 60 100 84 3.1-3.9 10622/3.0=37...(13) QD1 LEU 97 - HG LEU 64 poor 18 73 25 - 4.6-5.6 QD2 LEU 29 - HG LEU 64 far 0 100 0 - 5.3-6.1 HB2 LEU 108 - HG LEU 64 far 0 97 0 - 6.4-7.2 QG1 VAL 53 - HG LEU 64 far 0 87 0 - 6.4-7.4 QG1 VAL 63 - HG LEU 64 far 0 95 0 - 6.4-6.9 QG2 ILE 91 - HG LEU 64 far 0 65 0 - 6.8-7.2 QD1 ILE 101 - HG LEU 64 far 0 71 0 - 7.7-8.5 QG2 ILE 101 - HG LEU 64 far 0 65 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1835 from aliabs.peaks (1.63, 1.15, 27.00 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 64 + HG LEU 64 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 PRO 57 - HG LEU 64 far 0 60 0 - 4.8-5.6 HG LEU 108 - HG LEU 64 far 0 81 0 - 7.3-9.0 HB3 LEU 26 - HG LEU 64 far 0 87 0 - 7.6-8.2 HB2 LYS 114 - HG LEU 64 far 0 78 0 - 8.1-9.7 HB2 LEU 97 - HG LEU 64 far 0 76 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1836 from aliabs.peaks (1.15, 1.15, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 64 + HG LEU 64 OK 100 100 - 100 Peak 1837 from aliabs.peaks (0.65, 1.15, 27.00 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 - HG LEU 64 far 10 100 10 - 3.8-5.9 HB3 LEU 116 - HG LEU 64 far 0 85 0 - 8.5-9.4 QD2 LEU 79 - HG LEU 64 far 0 89 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1838 from aliabs.peaks (0.87, 1.15, 27.00 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 64 OK 54 78 100 69 3.1-3.9 11010/3.0=37...(8) QD1 LEU 97 - HG LEU 64 far 0 65 0 - 4.6-5.6 QD2 LEU 97 - HG LEU 64 far 0 89 0 - 5.1-5.6 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 7.7-8.5 QG2 ILE 101 - HG LEU 64 far 0 73 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1841 from aliabs.peaks (4.18, 0.65, 25.42 ppm; 4.24 A increased from 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 4.0-4.1 4.0=100 HA PHE 67 - QD2 LEU 64 far 0 73 0 - 7.7-8.1 HA TRP 88 - QD2 LEU 64 far 0 99 0 - 8.2-9.1 HA PHE 43 - QD2 LEU 64 far 0 85 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1842 from aliabs.peaks (0.92, 0.65, 25.42 ppm; 3.26 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.3-2.5 3.1=100 QG2 ILE 56 + QD2 LEU 64 OK 42 60 80 87 3.2-4.0 11020/9879=27...(20) QD1 LEU 97 - QD2 LEU 64 poor 13 73 30 59 3.4-4.5 9129/11013=22...(17) HB2 LEU 108 - QD2 LEU 64 far 5 97 5 - 3.8-4.6 QG2 ILE 91 - QD2 LEU 64 far 0 65 0 - 5.4-5.7 QG1 VAL 53 - QD2 LEU 64 far 0 87 0 - 5.6-6.6 QD1 ILE 101 - QD2 LEU 64 far 0 71 0 - 5.8-6.6 QG2 ILE 101 - QD2 LEU 64 far 0 65 0 - 6.1-7.0 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 6.2-6.8 QG1 VAL 63 - QD2 LEU 64 far 0 95 0 - 6.6-6.9 QG2 ILE 136 - QD2 LEU 64 far 0 71 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1843 from aliabs.peaks (1.63, 0.65, 25.42 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.3 3.1=97, 1851/2.1=43...(21) HB2 PRO 57 + QD2 LEU 64 OK 59 60 100 99 2.7-3.3 2.3/9879=55...(28) HG LEU 108 - QD2 LEU 64 far 0 81 0 - 4.4-5.9 HB2 LYS 114 - QD2 LEU 64 far 0 78 0 - 5.6-6.9 HB2 LEU 97 - QD2 LEU 64 far 0 76 0 - 6.3-7.6 HB3 LEU 26 - QD2 LEU 64 far 0 87 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 1844 from aliabs.peaks (1.15, 0.65, 25.42 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 - QD2 LEU 64 far 0 99 0 - 5.1-5.6 QB ALA 105 - QD2 LEU 64 far 0 89 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 1845 from aliabs.peaks (0.65, 0.65, 25.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + QD2 LEU 64 OK 100 100 - 100 Peak 1846 from aliabs.peaks (0.87, 0.65, 25.42 ppm; 2.60 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.0 2.1=100 QG2 ILE 56 - QD2 LEU 64 far 0 78 0 - 3.2-4.0 QD1 LEU 97 - QD2 LEU 64 far 0 65 0 - 3.4-4.5 QD2 LEU 97 - QD2 LEU 64 far 0 89 0 - 4.6-5.2 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 5.8-6.6 QG2 ILE 101 - QD2 LEU 64 far 0 73 0 - 6.1-7.0 HB3 LEU 42 - QD2 LEU 64 far 0 100 0 - 9.3-10.1 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 9.5-10.1 QG2 ILE 136 - QD2 LEU 64 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1849 from aliabs.peaks (4.18, 0.87, 22.38 ppm; 2.99 A): 2 out of 6 assignments used, quality = 0.97: * HA LEU 64 + QD1 LEU 64 OK 95 100 100 95 2.3-2.8 3.0/1850=54, 1814=47...(11) HA LEU 64 + QD2 LEU 97 OK 44 68 100 65 2.2-3.0 1814=32, 6622/6627=16...(13) HA PHE 67 - QD1 LEU 64 far 0 73 0 - 6.1-6.9 HA TRP 88 - QD1 LEU 64 far 0 99 0 - 7.4-8.3 HA TRP 88 - QD2 LEU 97 far 0 65 0 - 8.8-9.5 HA PHE 67 - QD2 LEU 97 far 0 42 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1850 from aliabs.peaks (0.92, 0.87, 22.38 ppm; 2.50 A): 2 out of 20 assignments used, quality = 0.92: * HB2 LEU 64 + QD1 LEU 64 OK 86 100 100 86 2.3-2.4 3.2=48, 1.8/1851=30...(10) QD1 LEU 97 + QD2 LEU 97 OK 42 42 100 100 1.9-2.0 2.1=100 QD1 ILE 101 - QD2 LEU 97 poor 14 41 35 - 2.9-3.6 HB2 LEU 64 - QD2 LEU 97 far 10 68 15 - 3.0-4.1 QD1 LEU 97 - QD1 LEU 64 poor 7 73 40 23 2.5-3.5 3228=6, 1810/3.9=5...(9) HB2 LEU 108 - QD1 LEU 64 far 0 97 0 - 3.5-4.3 QG2 ILE 56 - QD1 LEU 64 far 0 60 0 - 4.2-4.9 QG2 ILE 91 - QD1 LEU 64 far 0 65 0 - 4.3-4.5 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.6-5.4 QD2 LEU 29 - QD2 LEU 97 far 0 67 0 - 5.1-5.6 QG1 VAL 63 - QD2 LEU 97 far 0 60 0 - 5.4-6.1 QG2 ILE 101 - QD2 LEU 97 far 0 37 0 - 5.4-5.8 QD1 ILE 101 - QD1 LEU 64 far 0 71 0 - 5.5-6.0 HB2 LEU 108 - QD2 LEU 97 far 0 63 0 - 5.8-7.3 QG2 ILE 56 - QD2 LEU 97 far 0 34 0 - 5.8-6.4 QG2 ILE 91 - QD2 LEU 97 far 0 37 0 - 5.9-6.3 QG1 VAL 63 - QD1 LEU 64 far 0 95 0 - 6.0-6.4 QG2 ILE 101 - QD1 LEU 64 far 0 65 0 - 6.8-7.4 QG1 VAL 53 - QD1 LEU 64 far 0 87 0 - 6.9-7.7 QG1 VAL 53 - QD2 LEU 97 far 0 53 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1851 from aliabs.peaks (1.63, 0.87, 22.38 ppm; 3.16 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 64 + QD1 LEU 64 OK 100 100 100 100 3.2-3.2 3.2=97, 1.8/1850=86...(16) HB2 LEU 97 + QD2 LEU 97 OK 44 44 100 100 2.4-2.6 3.1=100 HB3 LEU 64 - QD2 LEU 97 far 0 68 0 - 4.2-5.4 HG LEU 108 - QD1 LEU 64 far 0 81 0 - 4.3-5.9 HB2 PRO 57 - QD1 LEU 64 far 0 60 0 - 5.1-5.6 HB2 LEU 97 - QD1 LEU 64 far 0 76 0 - 5.4-6.4 HG LEU 108 - QD2 LEU 97 far 0 48 0 - 5.8-6.9 HB2 PRO 57 - QD2 LEU 97 far 0 34 0 - 6.8-7.4 HB3 LEU 26 - QD1 LEU 64 far 0 87 0 - 7.5-8.1 HB2 LYS 114 - QD1 LEU 64 far 0 78 0 - 7.7-9.1 HB3 LEU 26 - QD2 LEU 97 far 0 53 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1852 from aliabs.peaks (1.15, 0.87, 22.38 ppm; 2.77 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 64 + QD1 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 - QD2 LEU 97 far 0 65 0 - 3.8-4.1 QG2 THR 92 - QD1 LEU 64 far 0 99 0 - 4.2-4.6 HG LEU 64 - QD2 LEU 97 far 0 68 0 - 5.1-5.6 QB ALA 105 - QD1 LEU 64 far 0 89 0 - 7.9-8.3 QB ALA 105 - QD2 LEU 97 far 0 54 0 - 8.1-8.7 HG2 LYS 76 - QD1 LEU 64 far 0 90 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1853 from aliabs.peaks (0.65, 0.87, 22.38 ppm; 2.65 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-2.0 2.1=100 QD2 LEU 64 - QD2 LEU 97 far 0 68 0 - 4.6-5.2 QD1 ILE 56 - QD1 LEU 64 far 0 100 0 - 4.8-6.4 HB3 LEU 116 - QD1 LEU 64 far 0 85 0 - 6.7-7.9 QD1 ILE 56 - QD2 LEU 97 far 0 67 0 - 7.0-8.0 QD2 LEU 79 - QD1 LEU 64 far 0 89 0 - 7.8-8.3 QD1 ILE 83 - QD1 LEU 64 far 0 63 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1854 from aliabs.peaks (0.87, 0.87, 22.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 64 + QD1 LEU 64 OK 100 100 - 100 QD2 LEU 97 + QD2 LEU 97 OK 54 54 - 100 Peak 1857 from aliabs.peaks (4.36, 4.36, 52.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 Peak 1858 from aliabs.peaks (2.48, 4.36, 52.38 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1859 from aliabs.peaks (3.04, 4.36, 52.38 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 67 - HA ASP 65 far 0 92 0 - 5.5-6.2 HB2 TYR 27 - HA ASP 65 far 0 85 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1862 from aliabs.peaks (4.36, 2.48, 38.87 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 30 - HB2 ASP 65 far 0 68 0 - 6.8-8.3 HA ASN 96 - HB2 ASP 65 far 0 95 0 - 7.2-8.5 HA TYR 70 - HB2 ASP 65 far 0 89 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1863 from aliabs.peaks (2.48, 2.48, 38.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 Peak 1864 from aliabs.peaks (3.04, 2.48, 38.87 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 - HB2 ASP 65 far 0 92 0 - 5.2-7.5 HB2 TYR 27 - HB2 ASP 65 far 0 85 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1867 from aliabs.peaks (4.36, 3.04, 38.87 ppm; 5.05 A): 1 out of 9 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 65 - HB2 PHE 67 far 4 41 10 - 5.5-6.2 HA ASP 30 - HB3 ASP 65 far 0 68 0 - 6.2-8.8 HA ASN 96 - HB3 ASP 65 far 0 95 0 - 7.5-8.6 HA ASP 30 - HB2 PHE 67 far 0 22 0 - 7.8-9.1 HA TYR 70 - HB2 PHE 67 far 0 32 0 - 8.3-8.6 HA ASP 65 - HB2 TYR 27 far 0 61 0 - 9.0-10.2 HA TYR 70 - HB3 ASP 65 far 0 89 0 - 9.1-10.0 HA ASP 30 - HB2 TYR 27 far 0 35 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1868 from aliabs.peaks (2.48, 3.04, 38.87 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 + HB2 TYR 27 OK 33 38 95 93 3.2-4.8 ~8050=44, 8049/1.8=44...(9) HB2 ASP 65 - HB2 PHE 67 far 0 41 0 - 5.2-7.5 HB2 ASP 65 - HB2 TYR 27 far 0 61 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1869 from aliabs.peaks (3.04, 3.04, 38.87 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 45 45 - 100 HB2 PHE 67 + HB2 PHE 67 OK 34 34 - 100 Peak 1871 from aliabs.peaks (7.64, 3.84, 56.99 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.7-2.9 2.8=100 H LEU 97 - HA LEU 66 far 0 85 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1872 from aliabs.peaks (3.84, 3.84, 56.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 66 + HA LEU 66 OK 100 100 - 100 Peak 1873 from aliabs.peaks (1.58, 3.84, 56.99 ppm; 5.25 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 108 - HA LEU 66 far 0 68 0 - 8.6-9.8 HB2 LEU 79 - HA LEU 66 far 0 93 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1874 from aliabs.peaks (1.47, 3.84, 56.99 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 LEU 29 - HA LEU 66 far 0 89 0 - 7.4-8.3 HB3 LYS 114 - HA LEU 66 far 0 95 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1875 from aliabs.peaks (1.76, 3.84, 56.99 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 66 + HA LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HG LEU 39 - HA LEU 66 far 0 96 0 - 6.8-7.1 HG LEU 95 - HA LEU 66 far 0 100 0 - 7.6-8.0 HB3 MET 59 - HA LEU 66 far 0 89 0 - 8.5-10.8 HB3 ARG 35 - HA LEU 66 far 0 99 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 1876 from aliabs.peaks (0.60, 3.84, 56.99 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HA LEU 66 OK 100 100 100 100 1.8-2.1 1907=100, 1906/2.8=61...(20) QG1 VAL 71 - HA LEU 66 far 0 99 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 1877 from aliabs.peaks (0.69, 3.84, 56.99 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-3.8 4.0=100 QD2 LEU 39 + HA LEU 66 OK 98 98 100 100 3.9-4.1 11496/3.0=67, 8117=65...(21) HB3 LEU 116 - HA LEU 66 far 0 92 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 1879 from aliabs.peaks (8.63, 3.84, 56.99 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.3-3.6 6660/3.6=75...(12) H LEU 42 - HA LEU 66 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1880 from aliabs.peaks (1.38, 3.84, 56.99 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.2-2.6 1.8/1881=86, 3.2/8462=71...(15) HG LEU 116 + HA LEU 66 OK 83 83 100 100 3.6-4.6 2.1/9372=83, 2.1/9375=50...(18) HB3 LEU 39 - HA LEU 66 far 0 99 0 - 7.1-8.5 HB2 ARG 35 - HA LEU 66 far 0 78 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 1881 from aliabs.peaks (1.90, 3.84, 56.99 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 66 OK 100 100 100 100 3.2-3.7 3.2/8462=67, 3.2/8465=58...(16) HB3 GLN 111 - HA LEU 66 far 0 99 0 - 5.8-6.8 QE MET 68 - HA LEU 66 far 0 97 0 - 7.1-7.3 HB2 MET 59 - HA LEU 66 far 0 99 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 1883 from aliabs.peaks (3.84, 1.58, 43.18 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 68 - HB2 LEU 66 far 0 78 0 - 7.6-7.8 HA LYS 36 - HB2 LEU 66 far 0 78 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1884 from aliabs.peaks (1.58, 1.58, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB2 LEU 66 OK 100 100 - 100 Peak 1885 from aliabs.peaks (1.47, 1.58, 43.18 ppm; 5.78 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HB2 LEU 66 far 0 89 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1886 from aliabs.peaks (1.76, 1.58, 43.18 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.4-2.5 2.9=100 HG LEU 39 + HB2 LEU 66 OK 96 96 100 100 4.6-4.9 2.1/11496=97, ~11497=95...(32) HB3 ARG 35 - HB2 LEU 66 far 15 99 15 - 7.0-9.5 HG LEU 95 - HB2 LEU 66 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1887 from aliabs.peaks (0.60, 1.58, 43.18 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 100 100 100 100 3.2-3.2 3.1=100 QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 1888 from aliabs.peaks (0.69, 1.58, 43.18 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-2.5 3.1=100 QD2 LEU 39 + HB2 LEU 66 OK 98 98 100 100 1.8-2.0 11496=94, 11497/1.8=78...(34) HB3 LEU 116 - HB2 LEU 66 far 0 92 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 1891 from aliabs.peaks (3.84, 1.47, 43.18 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.5-2.6 3.0=100 HA MET 68 - HB3 LEU 66 far 0 78 0 - 7.5-7.8 HD2 PRO 118 - HB3 LEU 66 far 0 89 0 - 8.6-9.4 HA LYS 36 - HB3 LEU 66 far 0 78 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1892 from aliabs.peaks (1.58, 1.47, 43.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1893 from aliabs.peaks (1.47, 1.47, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB3 LEU 66 OK 100 100 - 100 Peak 1894 from aliabs.peaks (1.76, 1.47, 43.18 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 39 + HB3 LEU 66 OK 96 96 100 100 5.3-5.7 ~11496=98, 2.1/11497=85...(34) HB3 ARG 35 - HB3 LEU 66 far 0 99 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 1895 from aliabs.peaks (0.60, 1.47, 43.18 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.3-2.5 3.1=100 QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 1896 from aliabs.peaks (0.69, 1.47, 43.18 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 39 + HB3 LEU 66 OK 98 98 100 100 2.5-2.9 11496/1.8=93, 11497=83...(38) HB3 LEU 116 + HB3 LEU 66 OK 60 92 65 100 5.1-5.8 3.1/10690=69, ~11090=54...(33) Violated in 0 structures by 0.00 A. Peak 1899 from aliabs.peaks (3.84, 1.76, 26.41 ppm; 6.80 A): 4 out of 10 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HA LEU 66 + HG LEU 39 OK 85 85 100 100 6.8-7.1 8117/2.1=96, ~11496=88...(17) HA MET 68 + HG LEU 95 OK 73 73 100 100 6.6-6.8 ~8443=89, ~9979=88...(21) HA LYS 36 + HG LEU 39 OK 60 60 100 100 4.3-4.6 9790/2.1=94...(17) HA MET 68 - HG LEU 39 far 0 60 0 - 7.4-7.8 HA LEU 66 - HG LEU 95 far 0 97 0 - 7.6-8.0 HA LEU 72 - HG LEU 95 far 0 58 0 - 8.3-8.6 HA ALA 104 - HG LEU 95 far 0 95 0 - 8.7-9.5 HD2 PRO 118 - HG LEU 66 far 0 89 0 - 8.8-11.1 HA MET 68 - HG LEU 66 far 0 78 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1900 from aliabs.peaks (1.58, 1.76, 26.41 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-2.5 2.9=100 HB2 LEU 66 + HG LEU 39 OK 85 85 100 100 4.6-4.9 11496/2.1=98, ~11497=95...(32) HB2 LEU 97 + HG LEU 95 OK 68 68 100 100 5.5-5.7 ~10096=98, ~10117=96...(29) HG3 LYS 36 + HG LEU 39 OK 25 85 45 66 6.9-8.6 3.8/8134=42, ~8114=29...(4) HG LEU 108 - HG LEU 95 lone 1 63 90 2 6.9-7.7 HG2 ARG 55 - HG LEU 66 far 0 78 0 - 9.1-12.4 HG LEU 108 - HG LEU 66 far 0 68 0 - 9.8-12.3 HB2 LEU 66 - HG LEU 95 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1901 from aliabs.peaks (1.47, 1.76, 26.41 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 66 + HG LEU 39 OK 85 85 100 100 5.3-5.7 ~11496=98, 11497/2.1=90...(33) HB3 LEU 29 + HG LEU 39 OK 70 70 100 100 4.9-6.8 ~11064=79, ~10976=74...(11) HG12 ILE 91 + HG LEU 95 OK 55 58 100 94 6.8-7.1 3.0/11493=40, ~8615=32...(10) HB3 LEU 29 - HG LEU 95 far 0 83 0 - 7.8-9.6 HB3 LEU 29 - HG LEU 66 far 0 89 0 - 8.2-9.3 HB3 LYS 114 - HG LEU 66 far 0 95 0 - 8.6-10.2 HG13 ILE 101 - HG LEU 95 far 0 63 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1902 from aliabs.peaks (1.76, 1.76, 26.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 HG LEU 95 + HG LEU 95 OK 97 97 - 100 HG LEU 39 + HG LEU 39 OK 77 77 - 100 Peak 1903 from aliabs.peaks (0.60, 1.76, 26.41 ppm; 4.52 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG LEU 39 far 0 85 0 - 6.8-7.1 QD1 LEU 66 - HG LEU 95 far 0 97 0 - 7.7-8.3 QG1 VAL 71 - HG LEU 95 far 0 95 0 - 8.0-8.2 QG1 VAL 71 - HG LEU 39 far 0 82 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 1904 from aliabs.peaks (0.69, 1.76, 26.41 ppm; 5.23 A): 4 out of 9 assignments used, quality = 1.00: * QD2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 98 98 100 100 3.5-4.1 11496/2.9=86...(32) QD2 LEU 39 + HG LEU 39 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 66 + HG LEU 39 OK 72 85 85 100 5.5-6.2 ~11496=59, ~11497=54...(27) HB3 LEU 116 - HG LEU 66 far 0 92 0 - 6.7-8.0 QD2 LEU 66 - HG LEU 95 far 0 97 0 - 7.6-10.2 QD2 LEU 87 - HG LEU 95 far 0 66 0 - 8.8-11.1 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 9.0-9.7 QD2 LEU 39 - HG LEU 95 far 0 94 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 1906 from aliabs.peaks (7.64, 0.60, 21.23 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD1 LEU 66 OK 100 100 100 100 3.3-3.7 4.5=100 H LEU 97 - QD1 LEU 66 far 0 85 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1907 from aliabs.peaks (3.84, 0.60, 21.23 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.8-2.1 1876=77, 2.8/1906=52...(19) HD2 PRO 118 - QD1 LEU 66 far 0 89 0 - 6.6-7.7 HA MET 68 - QD1 LEU 66 far 0 78 0 - 7.4-7.7 HA THR 110 - QD1 LEU 66 far 0 81 0 - 7.7-8.5 HA ALA 104 - QD1 LEU 66 far 0 99 0 - 9.7-10.4 HA LYS 36 - QD1 LEU 66 far 0 78 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1908 from aliabs.peaks (1.58, 0.60, 21.23 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 108 - QD1 LEU 66 far 0 68 0 - 7.2-8.3 HG2 ARG 55 - QD1 LEU 66 far 0 78 0 - 7.8-10.9 HB2 LEU 79 - QD1 LEU 66 far 0 93 0 - 8.1-8.7 HG3 ARG 55 - QD1 LEU 66 far 0 73 0 - 8.8-11.0 HB2 LEU 97 - QD1 LEU 66 far 0 73 0 - 9.2-10.4 HG3 ARG 109 - QD1 LEU 66 far 0 100 0 - 9.2-11.2 HG2 ARG 109 - QD1 LEU 66 far 0 85 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1909 from aliabs.peaks (1.47, 0.60, 21.23 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.3-2.5 3.1=100 HB3 LYS 114 - QD1 LEU 66 far 0 95 0 - 6.0-7.2 HD3 LYS 114 - QD1 LEU 66 far 0 71 0 - 7.4-8.7 HB3 LEU 29 - QD1 LEU 66 far 0 89 0 - 7.9-8.7 HG12 ILE 91 - QD1 LEU 66 far 0 63 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1910 from aliabs.peaks (1.76, 0.60, 21.23 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 66 far 0 89 0 - 6.7-9.1 HG LEU 39 - QD1 LEU 66 far 0 96 0 - 6.8-7.1 HG LEU 95 - QD1 LEU 66 far 0 100 0 - 7.7-8.3 HB3 ARG 55 - QD1 LEU 66 far 0 78 0 - 8.3-9.2 HB3 ARG 35 - QD1 LEU 66 far 0 99 0 - 8.8-10.9 HB ILE 58 - QD1 LEU 66 far 0 60 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1911 from aliabs.peaks (0.60, 0.60, 21.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 1912 from aliabs.peaks (0.69, 0.60, 21.23 ppm; 2.60 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 39 - QD1 LEU 66 far 0 98 0 - 4.0-4.2 HB3 LEU 116 - QD1 LEU 66 far 0 92 0 - 4.5-5.1 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 8.6-9.5 QD2 LEU 87 - QD1 LEU 66 far 0 71 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 1913 from aliabs.peaks (7.31, 0.60, 21.23 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 67 + QD1 LEU 66 OK 100 100 100 100 4.5-4.6 3.6/1907=85, 6651=81...(16) QD TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.8-3.3 2.5/9898=84, 2.2/9903=83...(24) Violated in 0 structures by 0.00 A. Peak 1914 from aliabs.peaks (7.64, 0.69, 24.82 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-3.9 4.5=100 H LEU 97 - QD2 LEU 66 far 0 85 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1915 from aliabs.peaks (3.84, 0.69, 24.82 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.5-3.8 4.0=100 HD2 PRO 118 - QD2 LEU 66 far 0 89 0 - 7.0-9.2 HA MET 68 - QD2 LEU 66 far 0 78 0 - 7.6-8.8 HA LYS 36 - QD2 LEU 66 far 0 78 0 - 7.9-9.0 HA THR 110 - QD2 LEU 66 far 0 81 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1916 from aliabs.peaks (1.58, 0.69, 24.82 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-2.5 3.1=100 HG2 ARG 55 - QD2 LEU 66 far 0 78 0 - 6.9-9.9 HG3 ARG 55 - QD2 LEU 66 far 0 73 0 - 8.0-10.0 HG LEU 108 - QD2 LEU 66 far 0 68 0 - 8.2-10.2 HB2 LEU 97 - QD2 LEU 66 far 0 73 0 - 8.9-12.2 HB2 LEU 79 - QD2 LEU 66 far 0 93 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1917 from aliabs.peaks (1.47, 0.69, 24.82 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LYS 114 - QD2 LEU 66 far 0 95 0 - 6.3-8.4 HB3 LEU 29 - QD2 LEU 66 far 0 89 0 - 6.8-8.6 HD3 LYS 114 - QD2 LEU 66 far 0 71 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 1918 from aliabs.peaks (1.76, 0.69, 24.82 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 39 - QD2 LEU 66 far 0 96 0 - 5.5-6.2 HB3 MET 59 - QD2 LEU 66 far 0 89 0 - 6.6-10.9 HB3 ARG 55 - QD2 LEU 66 far 0 78 0 - 7.5-8.4 HG LEU 95 - QD2 LEU 66 far 0 100 0 - 7.6-10.2 HB3 ARG 35 - QD2 LEU 66 far 0 99 0 - 7.9-10.1 HB ILE 58 - QD2 LEU 66 far 0 60 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1919 from aliabs.peaks (0.60, 0.69, 24.82 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 71 - QD2 LEU 66 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1920 from aliabs.peaks (0.69, 0.69, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1921 from aliabs.peaks (7.31, 0.69, 24.82 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 67 + QD2 LEU 66 OK 100 100 100 100 3.9-4.7 6650/2.1=82, 6649/3.1=81...(14) QD TYR 115 + QD2 LEU 66 OK 100 100 100 100 1.8-4.2 2.2/11522=82...(32) H ASP 30 - QD2 LEU 66 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1922 from aliabs.peaks (7.31, 4.20, 58.65 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 67 + HA PHE 67 OK 100 100 100 100 2.7-2.8 2.8=100 H ASP 30 - HA PHE 67 far 0 100 0 - 7.5-8.6 QD TYR 115 - HA PHE 67 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 1923 from aliabs.peaks (4.20, 4.20, 58.65 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 67 + HA PHE 67 OK 100 100 - 100 HA LYS 93 + HA LYS 93 OK 41 41 - 100 Peak 1924 from aliabs.peaks (3.02, 4.20, 58.65 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 ASP 65 + HA PHE 67 OK 91 92 100 99 5.8-7.0 ~8398=78, 6666/3.6=45...(13) HB3 ASP 65 - HA LYS 93 far 0 47 0 - 8.5-10.2 HE2 LYS 34 - HA PHE 67 far 0 60 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1925 from aliabs.peaks (2.95, 4.20, 58.65 ppm; 5.25 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PHE 67 + HA PHE 67 OK 100 100 100 100 3.0-3.0 3.0=100 HE2 LYS 93 + HA LYS 93 OK 57 57 100 100 4.6-5.7 5.9=70, 3.8/3046=66...(31) HE3 LYS 93 + HA LYS 93 OK 51 51 100 100 4.4-5.6 5.9=70, 3.8/3046=66...(31) HA VAL 71 - HA PHE 67 far 0 63 0 - 6.5-6.7 HB2 ASP 30 - HA PHE 67 far 0 83 0 - 7.6-9.4 HB2 TYR 119 - HA PHE 67 far 0 92 0 - 7.7-8.7 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 1926 from aliabs.peaks (6.83, 4.20, 58.65 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + HA PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 1929 from aliabs.peaks (7.10, 4.20, 58.65 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * H MET 68 + HA PHE 67 OK 100 100 100 100 3.6-3.6 3.6=100 QD TYR 70 + HA PHE 67 OK 26 85 35 86 4.4-5.4 4.4/6700=49, 2.6/1932=40...(6) Violated in 0 structures by 0.00 A. Peak 1930 from aliabs.peaks (7.51, 4.20, 58.65 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HA PHE 67 OK 100 100 100 100 3.8-4.0 6700=100, 6678/3.6=70...(16) Violated in 0 structures by 0.00 A. Peak 1931 from aliabs.peaks (3.15, 4.20, 58.65 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HA PHE 67 OK 100 100 100 100 3.4-4.5 6711/6700=96...(10) Violated in 0 structures by 0.00 A. Peak 1932 from aliabs.peaks (2.73, 4.20, 58.65 ppm; 5.57 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TYR 70 + HA PHE 67 OK 99 100 100 99 3.4-4.4 6712/6700=79...(14) HB2 ASN 96 + HA LYS 93 OK 25 46 55 97 6.0-6.4 3.0/9085=83...(4) HE2 LYS 76 - HA LYS 93 far 0 29 0 - 9.0-10.6 HB3 GLU 120 - HA PHE 67 far 0 100 0 - 9.0-12.4 HB3 ASP 40 - HA PHE 67 far 0 71 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1934 from aliabs.peaks (4.20, 3.02, 38.31 ppm; 6.41 A): 3 out of 5 assignments used, quality = 1.00: * HA PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.3-2.5 3.0=100 HA PHE 67 + HB3 ASP 65 OK 41 41 100 99 5.8-7.0 ~8398=72, 3.6/6666=42...(13) HA LEU 64 + HB3 ASP 65 OK 23 25 100 94 4.5-5.7 3.6/6630=86...(4) HA LYS 93 - HB3 ASP 65 far 0 29 0 - 8.5-10.2 HA LEU 64 - HB2 PHE 67 far 0 73 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1935 from aliabs.peaks (3.02, 3.02, 38.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 67 + HB2 PHE 67 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 34 34 - 100 Peak 1936 from aliabs.peaks (2.95, 3.02, 38.31 ppm; 4.18 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PHE 67 + HB2 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB3 ASP 65 OK 30 41 85 85 3.7-5.5 1943=38, 10536/8068=31...(12) HB2 ASP 30 - HB2 PHE 67 far 0 83 0 - 6.2-8.3 HB2 ASP 30 - HB3 ASP 65 far 0 29 0 - 7.1-9.1 HA VAL 71 - HB2 PHE 67 far 0 63 0 - 8.1-8.5 HB3 TYR 27 - HB2 PHE 67 far 0 89 0 - 9.0-9.6 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.0-10.1 HB2 TYR 119 - HB2 PHE 67 far 0 92 0 - 9.5-10.7 HA VAL 71 - HB3 ASP 65 far 0 20 0 - 9.6-10.2 HB3 TYR 27 - HB3 ASP 65 far 0 32 0 - 9.9-12.1 HB2 TYR 115 - HB3 ASP 65 far 0 41 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1941 from aliabs.peaks (7.31, 2.95, 38.31 ppm; 4.78 A): 3 out of 8 assignments used, quality = 1.00: * H PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.3-2.6 3.7=100 QE PHE 106 + HB2 PHE 106 OK 55 55 100 100 4.4-4.4 4.4=100 H ASP 30 + HB3 PHE 67 OK 47 100 75 63 4.7-5.6 6134/10536=42...(6) H ASP 30 - HB3 TYR 27 far 0 33 0 - 7.2-8.1 QD TYR 115 - HB2 TYR 119 far 0 70 0 - 8.7-9.4 QD TYR 115 - HB3 PHE 67 far 0 100 0 - 9.4-10.6 H PHE 67 - HB2 TYR 119 far 0 71 0 - 9.5-10.6 H PHE 67 - HB3 TYR 27 far 0 33 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1943 from aliabs.peaks (3.02, 2.95, 38.31 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PHE 67 + HB3 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 65 + HB3 PHE 67 OK 62 92 85 79 3.7-5.5 8068/10536=28...(12) HE2 LYS 36 - HB3 TYR 27 far 0 33 0 - 5.6-10.1 HE3 LYS 36 - HB3 TYR 27 far 0 33 0 - 6.7-10.9 HB2 PHE 67 - HB3 TYR 27 far 0 33 0 - 9.0-9.6 HB2 PHE 67 - HB2 TYR 119 far 0 71 0 - 9.5-10.7 HB3 ASP 65 - HB3 TYR 27 far 0 27 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1944 from aliabs.peaks (2.95, 2.95, 38.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PHE 67 + HB3 PHE 67 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 77 77 - 100 HB2 TYR 119 + HB2 TYR 119 OK 59 59 - 100 HB3 TYR 27 + HB3 TYR 27 OK 25 25 - 100 Peak 1948 from aliabs.peaks (7.10, 2.95, 38.31 ppm; 4.67 A): 3 out of 5 assignments used, quality = 1.00: * H MET 68 + HB3 PHE 67 OK 100 100 100 100 2.3-2.6 4.4=100 QE PHE 45 + HB2 TYR 119 OK 51 61 85 99 4.4-5.6 9428/3.0=60, 9427/3.9=48...(12) QD PHE 106 + HB2 PHE 106 OK 41 41 100 100 2.3-2.4 2.5=100 QD TYR 70 - HB2 TYR 119 poor 15 53 100 28 2.7-4.2 ~4752=27 QD TYR 70 - HB3 PHE 67 far 0 85 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 1949 from aliabs.peaks (7.10, 3.86, 55.29 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HA MET 68 OK 100 100 100 100 2.8-2.8 2.9=100 QD PHE 106 - HA ALA 104 far 0 35 0 - 5.3-7.2 QD TYR 70 - HA MET 68 far 0 85 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 1950 from aliabs.peaks (3.86, 3.86, 55.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 68 + HA MET 68 OK 100 100 - 100 HA ALA 104 + HA ALA 104 OK 58 58 - 100 Peak 1951 from aliabs.peaks (1.67, 3.86, 55.29 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.6-2.6 3.0=100 HB VAL 71 + HA MET 68 OK 99 99 100 100 2.4-2.6 2085=99, 2.1/8506=90...(10) HB2 LEU 95 - HA MET 68 far 0 99 0 - 5.8-6.3 HG LEU 97 - HA ALA 104 far 0 60 0 - 6.6-7.7 HB2 PRO 57 - HA ALA 104 far 0 58 0 - 7.5-8.7 HG2 ARG 89 - HA ALA 104 far 0 65 0 - 8.6-10.9 HG LEU 97 - HA MET 68 far 0 96 0 - 9.0-9.4 HB3 LEU 26 - HA MET 68 far 0 71 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1952 from aliabs.peaks (1.82, 3.86, 55.29 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 68 + HA MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 72 - HA MET 68 far 0 93 0 - 4.9-5.1 HG2 PRO 57 - HA ALA 104 far 0 44 0 - 9.2-10.5 HB2 LYS 93 - HA MET 68 far 0 83 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1953 from aliabs.peaks (2.43, 3.86, 55.29 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HA MET 68 OK 100 100 100 100 2.9-2.9 3.7=100 HB ILE 91 - HA ALA 104 far 0 40 0 - 8.0-8.7 HB ILE 91 - HA MET 68 far 0 71 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 1954 from aliabs.peaks (2.54, 3.86, 55.29 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HA MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1955 from aliabs.peaks (1.91, 3.86, 55.29 ppm; 4.07 A): 2 out of 7 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.9-2.1 1992=100, 8426/8506=70...(26) HB ILE 101 + HA ALA 104 OK 61 61 100 100 2.4-2.9 9199/2.1=88, 2.1/9169=77...(24) HB2 MET 59 - HA ALA 104 poor 17 67 25 - 4.4-6.6 HB3 LEU 69 - HA MET 68 far 0 97 0 - 6.2-6.3 HB3 ARG 89 - HA ALA 104 far 0 56 0 - 7.8-9.5 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 8.3-10.3 HB3 GLN 111 - HA ALA 104 far 0 54 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1956 from aliabs.peaks (8.63, 3.86, 55.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA MET 68 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1957 from aliabs.peaks (8.32, 3.86, 55.29 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + HA MET 68 OK 100 100 100 100 3.4-3.5 6719=100, 2092/8506=89...(17) Violated in 0 structures by 0.00 A. Peak 1958 from aliabs.peaks (1.67, 3.86, 55.29 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 2.4-2.6 2085=100, 2.1/8506=90...(10) HB2 MET 68 + HA MET 68 OK 99 99 100 100 2.6-2.6 3.0=100 HB2 LEU 95 - HA MET 68 far 0 100 0 - 5.8-6.3 HG LEU 97 - HA ALA 104 far 0 52 0 - 6.6-7.7 HB2 PRO 57 - HA ALA 104 far 0 64 0 - 7.5-8.7 HG2 ARG 89 - HA ALA 104 far 0 67 0 - 8.6-10.9 HG LEU 97 - HA MET 68 far 0 87 0 - 9.0-9.4 HB3 LEU 26 - HA MET 68 far 0 85 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1959 from aliabs.peaks (7.10, 1.67, 30.27 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HB2 MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 QD TYR 70 - HB2 MET 68 far 0 85 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 1960 from aliabs.peaks (3.86, 1.67, 30.27 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HB2 MET 68 OK 100 100 100 100 2.6-2.6 3.0=100 HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.4-6.6 HA LEU 66 - HB2 MET 68 far 0 78 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 1961 from aliabs.peaks (1.67, 1.67, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 68 + HB2 MET 68 OK 100 100 - 100 Peak 1962 from aliabs.peaks (1.82, 1.67, 30.27 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB2 MET 68 far 0 93 0 - 4.2-4.4 HB2 LYS 93 - HB2 MET 68 far 0 83 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 1963 from aliabs.peaks (2.43, 1.67, 30.27 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HB2 MET 68 OK 100 100 100 100 3.0-3.0 2.9=100 HB ILE 91 - HB2 MET 68 far 0 71 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 1964 from aliabs.peaks (2.54, 1.67, 30.27 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB2 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 1965 from aliabs.peaks (1.91, 1.67, 30.27 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.9 1996/2.9=67, 4.2=64...(14) HB3 LEU 69 - HB2 MET 68 far 0 97 0 - 6.2-6.4 HB3 LYS 93 - HB2 MET 68 far 0 73 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1966 from aliabs.peaks (8.63, 1.67, 30.27 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 MET 68 OK 100 100 100 100 3.4-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 1967 from aliabs.peaks (7.10, 1.82, 30.27 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HB3 MET 68 OK 100 100 100 100 2.3-2.4 3.6=100 QD TYR 70 - HB3 MET 68 far 0 85 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 1968 from aliabs.peaks (3.86, 1.82, 30.27 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 68 + HB3 MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 127 + HB VAL 80 OK 76 76 100 100 2.2-3.9 8747/2.1=65, ~9991=52...(14) HA LEU 66 - HB3 MET 68 far 0 78 0 - 5.1-5.6 HA LEU 72 - HB3 MET 68 far 0 99 0 - 7.9-8.0 HA GLN 133 - HB VAL 80 far 0 73 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 1969 from aliabs.peaks (1.67, 1.82, 30.27 ppm; 2.97 A): 3 out of 12 assignments used, quality = 1.00: * HB2 MET 68 + HB3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 141 + HB2 ARG 141 OK 95 95 100 100 2.2-3.0 2.8=100 HB2 LEU 95 + HB3 MET 68 OK 91 99 100 92 2.9-3.3 3.1/8429=22, 1985/2.9=20...(28) HB VAL 71 - HB3 MET 68 far 0 99 0 - 5.1-5.2 HG2 ARG 140 - HB2 ARG 141 far 0 86 0 - 5.4-8.0 HG LEU 97 - HB3 MET 68 far 0 96 0 - 6.3-6.7 HB2 ARG 145 - HB2 ARG 141 far 0 99 0 - 7.1-14.5 HB3 LEU 26 - HB3 MET 68 far 0 71 0 - 8.7-9.1 HG13 ILE 136 - HB VAL 80 far 0 89 0 - 9.0-9.5 HG LEU 26 - HB3 MET 68 far 0 87 0 - 9.0-9.7 HG2 ARG 124 - HB VAL 80 far 0 75 0 - 9.7-11.7 HD3 LYS 93 - HB3 MET 68 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1970 from aliabs.peaks (1.82, 1.82, 30.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB3 MET 68 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 88 88 - 100 Peak 1971 from aliabs.peaks (2.43, 1.82, 30.27 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 HG3 GLU 131 + HB VAL 80 OK 42 56 75 100 4.0-6.7 ~8751=42, ~8759=31...(29) HB ILE 91 - HB3 MET 68 far 0 71 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 1972 from aliabs.peaks (2.54, 1.82, 30.27 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 1973 from aliabs.peaks (1.91, 1.82, 30.27 ppm; 3.94 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 68 + HB3 MET 68 OK 100 100 100 100 3.2-3.2 4.2=84, 1965/1.8=83...(13) HB3 ARG 141 + HB2 ARG 141 OK 63 63 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB2 ARG 141 far 0 94 0 - 5.0-7.5 HG13 ILE 83 - HB VAL 80 far 0 80 0 - 5.3-6.7 HB3 ARG 140 - HB2 ARG 141 far 0 73 0 - 5.6-6.8 HB3 LEU 69 - HB3 MET 68 far 0 97 0 - 5.8-5.9 HB3 LEU 132 - HB VAL 80 far 0 62 0 - 5.9-6.2 HB ILE 136 - HB2 ARG 141 far 0 80 0 - 8.6-11.0 HB2 MET 59 - HB3 MET 68 far 0 100 0 - 9.0-11.7 HB ILE 136 - HB VAL 80 far 0 69 0 - 9.5-9.8 HB3 LYS 93 - HB3 MET 68 far 0 73 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 1974 from aliabs.peaks (8.63, 1.82, 30.27 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 MET 68 OK 100 100 100 100 2.6-2.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 1975 from aliabs.peaks (7.10, 2.43, 31.81 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.7 6674=100, 1983/1.8=77...(17) QD TYR 70 - HG2 MET 68 far 0 85 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1976 from aliabs.peaks (3.86, 2.43, 31.81 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 2.9-2.9 3.7=100 HA LEU 66 - HG2 MET 68 far 0 78 0 - 6.6-7.2 HA LYS 36 - HB3 PRO 33 far 0 100 0 - 8.1-8.9 HA LEU 72 - HG2 MET 68 far 0 99 0 - 8.7-8.9 HA LYS 36 - HG2 MET 68 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1977 from aliabs.peaks (1.67, 2.43, 31.81 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + HG2 MET 68 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 LEU 95 - HG2 MET 68 far 0 99 0 - 4.4-4.9 HB VAL 71 - HG2 MET 68 far 0 99 0 - 5.2-5.4 HB3 LEU 26 - HG2 MET 68 far 0 71 0 - 8.1-8.7 HG LEU 97 - HG2 MET 68 far 0 96 0 - 8.2-8.6 HG LEU 26 - HG2 MET 68 far 0 87 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1978 from aliabs.peaks (1.82, 2.43, 31.81 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 HB2 MET 11 + HG2 MET 11 OK 90 90 100 100 2.5-3.0 3.0=100 HD3 LYS 36 - HB3 PRO 33 far 5 100 5 - 3.7-5.3 HD2 LYS 34 - HB3 PRO 33 far 0 59 0 - 4.3-4.6 HD3 LYS 34 - HB3 PRO 33 far 0 77 0 - 5.0-6.1 HB3 LEU 72 - HG2 MET 68 far 0 93 0 - 7.0-7.2 HB2 LYS 24 - HG2 MET 11 far 0 90 0 - 9.0-24.2 HB2 LYS 93 - HG2 MET 68 far 0 83 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1979 from aliabs.peaks (2.43, 2.43, 31.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG2 MET 68 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 99 99 - 100 HG2 MET 11 + HG2 MET 11 OK 88 88 - 100 Peak 1980 from aliabs.peaks (2.54, 2.43, 31.81 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1981 from aliabs.peaks (1.91, 2.43, 31.81 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 3.3-3.3 3.3=100 HG3 PRO 12 - HG2 MET 11 far 0 89 0 - 4.5-6.4 HB2 GLN 62 - HG2 MET 11 far 0 75 0 - 6.2-13.1 HB3 LYS 24 - HG2 MET 11 far 0 77 0 - 7.5-22.8 HB3 LEU 69 - HG2 MET 68 far 0 97 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 1982 from aliabs.peaks (8.63, 2.43, 31.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG2 MET 68 OK 100 100 100 100 4.5-4.6 6687=100, 1990/1.8=100...(16) Violated in 0 structures by 0.00 A. Peak 1983 from aliabs.peaks (7.10, 2.54, 31.81 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HG3 MET 68 OK 100 100 100 100 3.7-3.9 6675=87, 6674/1.8=79...(15) QD TYR 70 - HG3 MET 68 far 0 85 0 - 9.6-10.1 Violated in 1 structures by 0.00 A. Peak 1984 from aliabs.peaks (3.86, 2.54, 31.81 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HG3 MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 HA LEU 66 - HG3 MET 68 far 0 78 0 - 7.3-7.9 HA LEU 72 - HG3 MET 68 far 0 99 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 1985 from aliabs.peaks (1.67, 2.54, 31.81 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.5 2.9=100 HB2 LEU 95 + HG3 MET 68 OK 88 99 90 98 3.5-4.1 3.1/8427=51, ~9076=25...(32) HB VAL 71 - HG3 MET 68 far 0 99 0 - 5.6-5.9 HG LEU 97 - HG3 MET 68 far 0 96 0 - 6.9-7.3 HD3 LYS 93 - HG3 MET 68 far 0 99 0 - 8.7-11.3 HB3 LEU 26 - HG3 MET 68 far 0 71 0 - 9.4-9.9 HG LEU 26 - HG3 MET 68 far 0 87 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1986 from aliabs.peaks (1.82, 2.54, 31.81 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HB3 LEU 72 - HG3 MET 68 far 0 93 0 - 6.5-6.8 HB2 LYS 93 - HG3 MET 68 far 0 83 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 1987 from aliabs.peaks (2.43, 2.54, 31.81 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HG3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 91 - HG3 MET 68 far 0 71 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 1988 from aliabs.peaks (2.54, 2.54, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG3 MET 68 OK 100 100 - 100 Peak 1989 from aliabs.peaks (1.91, 2.54, 31.81 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.8-2.8 3.3=100 HB3 LEU 69 - HG3 MET 68 far 0 97 0 - 8.2-8.3 HB3 LYS 93 - HG3 MET 68 far 0 73 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1990 from aliabs.peaks (8.63, 2.54, 31.81 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG3 MET 68 OK 100 100 100 100 5.0-5.1 8466/8427=91...(15) Violated in 0 structures by 0.00 A. Peak 1991 from aliabs.peaks (7.10, 1.91, 15.03 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 100 100 100 100 4.1-4.2 6676=92, 2.9/1992=84...(16) QD TYR 70 - QE MET 68 far 0 85 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 1992 from aliabs.peaks (3.86, 1.91, 15.03 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + QE MET 68 OK 100 100 100 100 1.9-2.1 8506/8426=57...(26) HA LEU 72 - QE MET 68 far 0 99 0 - 4.2-4.6 HA LEU 66 - QE MET 68 far 0 78 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 1993 from aliabs.peaks (1.67, 1.91, 15.03 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: HB VAL 71 + QE MET 68 OK 98 99 100 99 2.0-2.4 2.1/8425=69, 2.1/8426=56...(17) * HB2 MET 68 + QE MET 68 OK 98 100 100 98 1.8-1.9 1965=65, 2.9/1996=52...(14) HB2 LEU 95 - QE MET 68 far 0 99 0 - 4.8-5.2 HG LEU 97 - QE MET 68 far 0 96 0 - 6.7-7.1 HD3 LYS 93 - QE MET 68 far 0 99 0 - 7.3-9.1 HG2 ARG 89 - QE MET 68 far 0 99 0 - 9.6-12.1 HG2 ARG 124 - QE MET 68 far 0 89 0 - 9.8-10.5 HB3 LEU 26 - QE MET 68 far 0 71 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1994 from aliabs.peaks (1.82, 1.91, 15.03 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + QE MET 68 OK 100 100 100 100 3.2-3.2 4.2=84, 1.8/1965=83...(13) HB3 LEU 72 + QE MET 68 OK 92 93 100 99 3.4-3.7 3.1/9943=60, 3.4/8454=58...(18) HB2 LYS 93 - QE MET 68 far 0 83 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1995 from aliabs.peaks (2.43, 1.91, 15.03 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + QE MET 68 OK 100 100 100 100 3.3-3.3 3.3=100 HB ILE 91 - QE MET 68 far 0 71 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 1996 from aliabs.peaks (2.54, 1.91, 15.03 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + QE MET 68 OK 100 100 100 100 2.8-2.8 3.3=100 Violated in 0 structures by 0.00 A. Peak 1997 from aliabs.peaks (1.91, 1.91, 15.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 68 + QE MET 68 OK 100 100 - 100 Peak 1998 from aliabs.peaks (8.63, 1.91, 15.03 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QE MET 68 OK 100 100 100 100 4.3-4.4 3.6/1992=85...(16) Violated in 0 structures by 0.00 A. Peak 1999 from aliabs.peaks (8.63, 4.01, 58.18 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 42 - HA GLU 37 far 4 43 10 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 2000 from aliabs.peaks (4.01, 4.01, 58.18 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 69 + HA LEU 69 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 98 98 - 100 HA LYS 114 + HA LYS 114 OK 65 65 - 100 HA GLU 37 + HA GLU 37 OK 33 33 - 100 Peak 2001 from aliabs.peaks (1.38, 4.01, 58.18 ppm; 4.35 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 3.0=100 HG2 LYS 36 + HA GLU 37 OK 25 32 80 100 2.9-5.5 6220/2.8=58, ~6221=44...(25) HB3 LEU 39 - HA GLU 37 far 0 42 0 - 5.5-7.1 HG LEU 116 - HA LEU 69 far 0 83 0 - 6.4-7.2 HG2 ARG 49 - HA LYS 114 far 0 60 0 - 6.9-9.6 HG LEU 116 - HA LYS 114 far 0 49 0 - 6.9-7.8 HB2 ARG 35 - HA GLU 37 far 0 28 0 - 7.5-8.5 HB VAL 82 - HA LEU 69 far 0 99 0 - 8.1-8.4 HD3 LYS 76 - HA LEU 69 far 0 76 0 - 8.2-10.3 HB3 ARG 49 - HA LYS 114 far 0 51 0 - 8.7-11.2 HG LEU 132 - HA LYS 114 far 0 66 0 - 8.9-10.3 HB2 ARG 109 - HA LYS 114 far 0 66 0 - 9.0-11.5 HB3 ARG 49 - HA GLU 122 far 0 81 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2002 from aliabs.peaks (1.90, 4.01, 58.18 ppm; 4.16 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.9-2.9 3.0=100 QE MET 68 + HA LEU 69 OK 97 97 100 100 4.5-4.7 1998/2.9=54, 1992/4.9=45...(24) HB2 PRO 118 - HA GLU 122 far 0 67 0 - 6.1-7.8 HB3 GLN 111 - HA LYS 114 far 0 65 0 - 7.0-7.8 HB2 PRO 118 - HA LYS 114 far 0 41 0 - 7.2-9.6 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 8.8-9.6 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 9.3-9.7 HB2 MET 59 - HA LEU 69 far 0 99 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2003 from aliabs.peaks (1.86, 4.01, 58.18 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 3.7=100 HB2 LYS 36 - HA GLU 37 far 2 36 5 - 4.3-5.7 HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.1-9.1 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 8.9-9.2 HB3 LEU 126 - HA GLU 122 far 0 98 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2004 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=69...(25) HB2 LEU 72 + HA LEU 69 OK 87 100 90 97 4.5-4.7 1.8/2009=53...(13) HB3 LEU 108 - HA LEU 69 far 0 96 0 - 5.7-7.0 QG2 THR 92 - HA LEU 69 far 0 78 0 - 5.9-6.2 HG2 LYS 76 - HA LEU 69 far 0 93 0 - 7.2-7.7 QD1 LEU 26 - HA GLU 37 far 0 34 0 - 8.3-9.3 QD1 LEU 26 - HA LEU 69 far 0 89 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2005 from aliabs.peaks (1.02, 4.01, 58.18 ppm; 3.93 A increased from 3.70 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 3.7-3.8 3.9=100 QD1 LEU 116 + HA LEU 69 OK 93 93 100 100 3.9-4.2 6709/3.6=62...(21) QG2 THR 110 - HA LYS 114 far 0 42 0 - 4.7-5.8 QG2 VAL 53 - HA LYS 114 far 0 65 0 - 5.4-8.3 QD2 LEU 116 - HA LEU 69 far 0 93 0 - 6.2-6.6 QD2 LEU 116 - HA LYS 114 far 0 58 0 - 6.7-8.0 QD1 LEU 116 - HA LYS 114 far 0 58 0 - 7.7-8.4 QD2 LEU 69 - HA LYS 114 far 0 68 0 - 8.0-8.5 QD2 LEU 116 - HA GLU 37 far 0 37 0 - 9.5-10.2 QG2 VAL 53 - HA GLU 37 far 0 41 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2006 from aliabs.peaks (7.51, 4.01, 58.18 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HA LEU 69 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2007 from aliabs.peaks (8.60, 4.01, 58.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA LEU 69 OK 100 100 100 100 3.7-3.8 3.0/6753=98...(18) H ASP 40 + HA GLU 37 OK 30 30 100 100 3.8-4.2 3.3/877=79, 3.3/883=75...(14) Violated in 0 structures by 0.00 A. Peak 2008 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=69...(25) * HB2 LEU 72 + HA LEU 69 OK 87 100 90 97 4.5-4.7 1.8/2009=53...(13) HB3 LEU 108 - HA LEU 69 far 0 97 0 - 5.7-7.0 QG2 THR 92 - HA LEU 69 far 0 73 0 - 5.9-6.2 HG2 LYS 76 - HA LEU 69 far 0 90 0 - 7.2-7.7 QD1 LEU 26 - HA GLU 37 far 0 36 0 - 8.3-9.3 QD1 LEU 26 - HA LEU 69 far 0 92 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2009 from aliabs.peaks (1.81, 4.01, 58.18 ppm; 4.20 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 69 OK 98 100 100 98 3.3-3.4 8535/11533=44...(17) HB3 MET 68 + HA LEU 69 OK 93 93 100 99 4.4-4.5 6686/2.9=62, ~6685=44...(19) HD3 LYS 36 + HA GLU 37 OK 28 38 75 99 3.3-5.5 6223/2.8=64...(24) HG LEU 72 - HA LEU 69 far 0 71 0 - 5.4-5.5 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 6.5-7.4 HG2 PRO 57 - HA LYS 114 far 0 64 0 - 7.7-9.1 HD2 LYS 34 - HA GLU 37 far 0 36 0 - 8.3-9.9 HD3 LYS 34 - HA GLU 37 far 0 41 0 - 8.4-10.3 HG2 PRO 57 - HA LEU 69 far 0 98 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2010 from aliabs.peaks (3.84, 1.38, 41.39 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.2-2.6 1881/1.8=100...(16) HA MET 68 + HB2 LEU 69 OK 78 78 100 100 5.5-5.5 3.6/6691=100, ~8441=65...(16) HA LEU 72 - HB2 LEU 69 far 0 63 0 - 8.5-8.5 Violated in 0 structures by 0.00 A. Peak 2012 from aliabs.peaks (4.01, 1.38, 41.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.8-2.8 3.0=100 HA MET 113 - HB2 LEU 69 far 0 97 0 - 8.9-9.7 HB THR 107 - HB2 LEU 69 far 0 83 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2013 from aliabs.peaks (1.38, 1.38, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 69 + HB2 LEU 69 OK 100 100 - 100 Peak 2014 from aliabs.peaks (1.90, 1.38, 41.39 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + HB2 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB2 LEU 69 OK 97 97 100 100 5.8-6.0 1998/6691=93, ~9914=55...(10) HB3 GLN 111 + HB2 LEU 69 OK 73 99 85 86 6.7-7.5 11014/11378=67...(5) HB2 MET 59 - HB2 LEU 69 far 0 99 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2015 from aliabs.peaks (1.86, 1.38, 41.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HB2 LEU 69 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2016 from aliabs.peaks (1.18, 1.38, 41.39 ppm; 5.39 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.5-2.5 3.2=100 HB3 LEU 108 - HB2 LEU 69 far 0 96 0 - 6.2-7.6 QD1 LEU 26 - HB2 LEU 69 far 0 89 0 - 6.3-7.0 QG2 THR 92 - HB2 LEU 69 far 0 78 0 - 6.6-7.0 HB2 LEU 72 - HB2 LEU 69 far 0 100 0 - 7.3-7.5 HG12 ILE 56 - HB2 LEU 69 far 0 99 0 - 8.9-11.9 HG13 ILE 56 - HB2 LEU 69 far 0 83 0 - 9.2-11.0 HG2 LYS 76 - HB2 LEU 69 far 0 93 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2017 from aliabs.peaks (1.02, 1.38, 41.39 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.1-2.2 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 93 93 100 100 2.2-2.9 6709/4.6=69...(35) QD2 LEU 116 + HB2 LEU 69 OK 93 93 100 100 4.4-5.0 9378/1.8=80, ~10228=51...(36) QG2 VAL 53 - HB2 LEU 69 far 0 99 0 - 8.4-9.8 QG2 THR 110 - HB2 LEU 69 far 0 73 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2019 from aliabs.peaks (3.84, 1.90, 41.39 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 3.2-3.7 1881=100, 8462/3.2=100...(16) HA MET 68 + HB3 LEU 69 OK 78 78 100 100 6.2-6.3 ~8441=65, 10203/6706=56...(15) HA LEU 72 - HB3 LEU 69 far 0 63 0 - 8.0-8.1 HD2 PRO 118 - HB3 LEU 69 far 0 89 0 - 9.1-9.9 HA THR 110 - HB3 LEU 69 far 0 81 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2020 from aliabs.peaks (8.63, 1.90, 41.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 LEU 69 OK 100 100 100 100 3.2-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2021 from aliabs.peaks (4.01, 1.90, 41.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.9-2.9 3.0=100 HA MET 113 - HB3 LEU 69 far 0 97 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2022 from aliabs.peaks (1.38, 1.90, 41.39 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 + HB3 LEU 69 OK 83 83 100 100 3.6-4.3 ~10228=84, ~10296=83...(28) HB VAL 82 - HB3 LEU 69 far 0 99 0 - 8.5-9.0 HB2 ARG 109 - HB3 LEU 69 far 0 99 0 - 9.7-10.8 HB3 LEU 39 - HB3 LEU 69 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2023 from aliabs.peaks (1.90, 1.90, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 69 + HB3 LEU 69 OK 100 100 - 100 Peak 2024 from aliabs.peaks (1.86, 1.90, 41.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2025 from aliabs.peaks (1.18, 1.90, 41.39 ppm; 5.21 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 69 + HB3 LEU 69 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 LEU 108 - HB3 LEU 69 far 0 96 0 - 6.0-7.3 HB2 LEU 72 - HB3 LEU 69 far 0 100 0 - 7.0-7.2 QG2 THR 92 - HB3 LEU 69 far 0 78 0 - 7.2-7.5 QD1 LEU 26 - HB3 LEU 69 far 0 89 0 - 7.3-8.0 HG2 LYS 76 - HB3 LEU 69 far 0 93 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2026 from aliabs.peaks (1.02, 1.90, 41.39 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.5-2.6 3.2=100 QD1 LEU 116 + HB3 LEU 69 OK 93 93 100 100 1.7-1.9 6709/6706=84...(31) QD2 LEU 116 + HB3 LEU 69 OK 93 93 100 100 4.1-4.4 9403/6706=57, ~10228=55...(37) QG2 VAL 53 - HB3 LEU 69 far 0 99 0 - 8.5-10.0 QG2 THR 110 - HB3 LEU 69 far 0 73 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2029 from aliabs.peaks (4.01, 1.86, 26.80 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HG LEU 69 OK 100 100 100 100 2.8-2.8 3.7=100 HA MET 113 - HG LEU 69 far 0 97 0 - 7.6-8.3 HB THR 107 - HG LEU 69 far 0 83 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2030 from aliabs.peaks (1.38, 1.86, 26.80 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 82 + HG LEU 69 OK 93 99 100 94 7.0-7.3 8814/8597=86...(4) HG LEU 116 + HG LEU 69 OK 83 83 100 100 5.0-6.0 ~10228=94, ~10296=93...(25) HB2 ARG 109 - HG LEU 69 far 0 99 0 - 7.7-8.9 HD3 LYS 76 - HG LEU 69 far 0 76 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2031 from aliabs.peaks (1.90, 1.86, 26.80 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 GLN 111 - HG LEU 69 far 0 99 0 - 6.4-7.4 QE MET 68 - HG LEU 69 far 0 97 0 - 6.8-7.1 HG13 ILE 83 - HG LEU 69 far 0 73 0 - 8.2-9.0 HB2 MET 59 - HG LEU 69 far 0 99 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2032 from aliabs.peaks (1.86, 1.86, 26.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HG LEU 69 OK 100 100 - 100 Peak 2033 from aliabs.peaks (1.18, 1.86, 26.80 ppm; 6.64 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 72 + HG LEU 69 OK 98 100 100 98 6.3-6.5 ~9876=69, ~2127=47...(10) HB3 LEU 108 + HG LEU 69 OK 96 96 100 100 3.7-5.0 ~8477=92, ~8477=91...(27) QG2 THR 92 + HG LEU 69 OK 52 78 100 67 5.6-5.9 ~2997=36, ~2997=30...(4) HG2 LYS 76 - HG LEU 69 far 0 93 0 - 8.2-8.9 QD1 LEU 26 - HG LEU 69 far 0 89 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2034 from aliabs.peaks (1.02, 1.86, 26.80 ppm; 5.20 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 69 OK 93 93 100 100 3.3-3.6 10228/2.1=85...(33) QD2 LEU 116 - HG LEU 69 far 5 93 5 - 5.8-6.2 QG2 THR 110 - HG LEU 69 far 0 73 0 - 8.5-9.6 QG2 VAL 53 - HG LEU 69 far 0 99 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 2036 from aliabs.peaks (8.63, 1.18, 23.77 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.8-2.9 6694=100, 2.9/2037=87...(20) H LEU 69 - QD1 LEU 26 far 0 58 0 - 6.4-7.1 H LEU 42 - QD1 LEU 26 far 0 57 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 2037 from aliabs.peaks (4.01, 1.18, 23.77 ppm; 3.31 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.8-2.0 2008=77, 2.9/6694=46...(23) HB THR 107 - QD1 LEU 69 far 0 83 0 - 6.2-6.7 HA VAL 63 - QD1 LEU 26 far 0 49 0 - 6.3-6.9 HA MET 113 - QD1 LEU 69 far 0 97 0 - 8.3-8.9 HA GLU 37 - QD1 LEU 26 far 0 44 0 - 8.3-9.3 HA VAL 63 - QD1 LEU 69 far 0 93 0 - 8.4-8.7 HA LEU 69 - QD1 LEU 26 far 0 58 0 - 8.5-9.2 HB2 SER 103 - QD1 LEU 69 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2038 from aliabs.peaks (1.38, 1.18, 23.77 ppm; 3.54 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.5-2.5 3.2=100 HB3 LEU 39 + QD1 LEU 26 OK 35 56 65 98 2.6-4.3 3.2/8112=31, ~8121=27...(25) HG LEU 116 - QD1 LEU 69 far 0 83 0 - 5.6-6.3 HG LEU 116 - QD1 LEU 26 far 0 41 0 - 6.0-7.4 HB2 LEU 69 - QD1 LEU 26 far 0 58 0 - 6.3-7.0 HB VAL 82 - QD1 LEU 69 far 0 99 0 - 6.8-7.1 HB2 ARG 35 - QD1 LEU 26 far 0 38 0 - 6.8-8.5 HB2 ARG 109 - QD1 LEU 69 far 0 99 0 - 7.4-8.2 HD3 LYS 76 - QD1 LEU 69 far 0 76 0 - 7.8-9.5 HG2 LYS 36 - QD1 LEU 26 far 0 43 0 - 8.3-9.8 HB2 ARG 35 - QD1 LEU 69 far 0 78 0 - 9.7-12.0 HB3 LEU 39 - QD1 LEU 69 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2039 from aliabs.peaks (1.90, 1.18, 23.77 ppm; 3.54 A): 1 out of 16 assignments used, quality = 1.00: * HB3 LEU 69 + QD1 LEU 69 OK 100 100 100 100 3.2-3.2 3.2=100 QE MET 68 - QD1 LEU 69 far 0 97 0 - 4.7-4.8 HB3 GLN 111 - QD1 LEU 69 far 0 99 0 - 5.9-6.6 HB2 MET 59 - QD1 LEU 69 far 0 99 0 - 5.9-7.4 HB3 GLN 111 - QD1 LEU 26 far 0 56 0 - 7.1-7.8 HB3 LEU 69 - QD1 LEU 26 far 0 58 0 - 7.3-8.0 HB2 LYS 36 - QD1 LEU 26 far 0 26 0 - 7.3-8.7 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.5-7.7 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.0-8.5 HG13 ILE 83 - QD1 LEU 69 far 0 73 0 - 8.0-8.9 HB3 LYS 24 - QD1 LEU 26 far 0 56 0 - 8.1-8.8 QE MET 68 - QD1 LEU 26 far 0 53 0 - 8.2-8.7 HB2 MET 59 - QD1 LEU 26 far 0 56 0 - 8.4-10.8 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 8.5-8.9 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.6-8.9 HG3 PRO 12 - QD1 LEU 26 far 0 44 0 - 9.0-20.6 Violated in 0 structures by 0.00 A. Peak 2040 from aliabs.peaks (1.86, 1.18, 23.77 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 36 - QD1 LEU 26 far 0 48 0 - 7.3-8.7 HB2 LYS 93 - QD1 LEU 69 far 0 89 0 - 7.4-7.6 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 7.7-8.6 HB3 GLU 28 - QD1 LEU 26 far 0 58 0 - 8.1-9.3 HG LEU 69 - QD1 LEU 26 far 0 58 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2041 from aliabs.peaks (1.18, 1.18, 23.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 69 + QD1 LEU 69 OK 100 100 - 100 QD1 LEU 26 + QD1 LEU 26 OK 45 45 - 100 Peak 2042 from aliabs.peaks (1.02, 1.18, 23.77 ppm; 2.78 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 116 - QD1 LEU 69 far 0 93 0 - 3.8-4.1 QG2 VAL 53 - QD1 LEU 26 far 0 55 0 - 4.4-5.6 QD2 LEU 116 - QD1 LEU 26 far 0 49 0 - 4.4-5.3 QD1 LEU 116 - QD1 LEU 26 far 0 49 0 - 5.0-6.3 QD2 LEU 116 - QD1 LEU 69 far 0 93 0 - 5.8-6.1 QD2 LEU 69 - QD1 LEU 26 far 0 58 0 - 5.9-6.4 QG2 THR 110 - QD1 LEU 69 far 0 73 0 - 7.7-8.8 QG2 VAL 53 - QD1 LEU 69 far 0 99 0 - 8.4-9.9 QG2 THR 110 - QD1 LEU 26 far 0 35 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2044 from aliabs.peaks (8.63, 1.02, 26.03 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.8-3.9 6694/2.1=94, 5.0=83...(16) Violated in 0 structures by 0.00 A. Peak 2045 from aliabs.peaks (4.01, 1.02, 26.03 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.7-3.8 3.9=100 HB THR 107 - QD2 LEU 69 far 0 83 0 - 5.9-6.4 HA MET 113 - QD2 LEU 69 far 0 97 0 - 6.3-6.7 HA VAL 63 - QD2 LEU 69 far 0 93 0 - 7.8-8.1 HA LYS 114 - QD2 LEU 69 far 0 99 0 - 8.0-8.5 HB2 SER 103 - QD2 LEU 69 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2046 from aliabs.peaks (1.38, 1.02, 26.03 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.2 3.2=100 HG LEU 116 + QD2 LEU 69 OK 82 83 100 99 3.3-4.1 ~10228=37, ~10296=36...(30) HB2 ARG 109 - QD2 LEU 69 far 0 99 0 - 6.8-7.5 HB VAL 82 - QD2 LEU 69 far 0 99 0 - 7.5-7.8 HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2047 from aliabs.peaks (1.90, 1.02, 26.03 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.5-2.6 3.2=100 HB3 GLN 111 + QD2 LEU 69 OK 70 99 85 83 3.7-4.4 11014/8478=45...(7) HB2 MET 59 - QD2 LEU 69 far 0 99 0 - 5.7-7.2 QE MET 68 - QD2 LEU 69 far 0 97 0 - 6.5-6.6 HG13 ILE 83 - QD2 LEU 69 far 0 73 0 - 7.9-8.6 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 8.7-9.4 HB3 LYS 93 - QD2 LEU 69 far 0 93 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 2048 from aliabs.peaks (1.86, 1.02, 26.03 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 76 - QD2 LEU 69 far 0 100 0 - 9.2-10.0 HB2 LYS 93 - QD2 LEU 69 far 0 89 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 2049 from aliabs.peaks (1.18, 1.02, 26.03 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-2.0 2.1=100 HB3 LEU 108 - QD2 LEU 69 far 5 96 5 - 3.4-4.4 QG2 THR 92 - QD2 LEU 69 far 0 78 0 - 4.5-5.0 QD1 LEU 26 - QD2 LEU 69 far 0 89 0 - 5.9-6.4 HB2 LEU 72 - QD2 LEU 69 far 0 100 0 - 7.1-7.3 HG12 ILE 56 - QD2 LEU 69 far 0 99 0 - 7.2-9.6 HG13 ILE 56 - QD2 LEU 69 far 0 83 0 - 7.3-8.9 HG2 LYS 76 - QD2 LEU 69 far 0 93 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2050 from aliabs.peaks (1.02, 1.02, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 69 + QD2 LEU 69 OK 100 100 - 100 Peak 2052 from aliabs.peaks (7.51, 4.35, 62.26 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HA TYR 70 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2053 from aliabs.peaks (4.35, 4.35, 62.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HA TYR 70 OK 100 100 - 100 Peak 2054 from aliabs.peaks (3.15, 4.35, 62.26 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 79 + HA TYR 70 OK 43 99 100 44 6.2-6.6 8715/8566=30, 2361/8480=18 Violated in 0 structures by 0.00 A. Peak 2055 from aliabs.peaks (2.73, 4.35, 62.26 ppm; 6.35 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 GLU 120 + HA TYR 70 OK 33 100 60 56 4.3-7.7 5606/3.1=20...(8) HG3 MET 113 - HA TYR 70 far 0 83 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 2060 from aliabs.peaks (2.12, 4.35, 62.26 ppm; 6.43 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + HA TYR 70 OK 100 100 100 100 2.5-2.7 6765/6754=95...(13) HB2 GLU 75 - HA TYR 70 far 0 98 0 - 7.6-7.9 HG2 PRO 118 - HA TYR 70 far 0 95 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2062 from aliabs.peaks (7.51, 3.15, 38.83 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.5-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 2063 from aliabs.peaks (4.35, 3.15, 38.83 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASP 65 - HB2 TYR 70 far 0 89 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2064 from aliabs.peaks (3.15, 3.15, 38.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HB2 TYR 70 OK 100 100 - 100 Peak 2065 from aliabs.peaks (2.73, 3.15, 38.83 ppm; 5.22 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 70 + HB2 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HB2 TYR 70 far 0 100 0 - 6.1-8.7 Violated in 0 structures by 0.00 A. Peak 2066 from aliabs.peaks (7.08, 3.15, 38.83 ppm; 5.51 A): 3 out of 3 assignments used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.5-2.8 2.6=100 H MET 68 + HB2 TYR 70 OK 54 85 75 85 5.6-6.7 6678/6711=59...(4) QE PHE 67 + HB2 TYR 70 OK 31 73 55 77 5.6-6.8 8523/8505=36...(5) Violated in 0 structures by 0.00 A. Peak 2070 from aliabs.peaks (7.51, 2.73, 38.83 ppm; 5.67 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.1-2.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2071 from aliabs.peaks (4.35, 2.73, 38.83 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HA THR 18 - HB2 ASN 54 far 1 29 5 - 3.7-18.5 HA ILE 56 - HB2 ASN 54 far 0 59 0 - 7.4-8.7 HA ASP 65 - HB3 TYR 70 far 0 89 0 - 8.5-9.3 HB THR 51 - HB2 ASN 54 far 0 52 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 2072 from aliabs.peaks (3.15, 2.73, 38.83 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 17 - HB2 ASN 54 far 0 52 0 - 7.5-20.2 HA LEU 79 - HB3 TYR 70 far 0 99 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 2073 from aliabs.peaks (2.73, 2.73, 38.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 70 + HB3 TYR 70 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 48 48 - 100 Peak 2076 from aliabs.peaks (8.32, 2.73, 38.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB3 TYR 70 OK 100 100 100 100 3.4-4.0 4.4=100 H GLY 78 - HB3 TYR 70 far 0 83 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2077 from aliabs.peaks (8.32, 2.98, 66.89 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + HA VAL 71 OK 100 100 100 100 2.8-2.9 2.9=100 H GLY 78 - HA VAL 82 far 0 41 0 - 6.0-6.5 H GLY 78 - HA VAL 71 far 0 83 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 2078 from aliabs.peaks (2.98, 2.98, 66.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HA VAL 71 OK 100 100 - 100 HA VAL 82 + HA VAL 82 OK 52 52 - 100 Peak 2079 from aliabs.peaks (1.67, 2.98, 66.89 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 71 + HA VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 124 - HA VAL 71 far 0 97 0 - 5.8-6.7 HB2 MET 68 - HA VAL 71 far 0 99 0 - 7.0-7.1 HG2 ARG 89 - HA VAL 82 far 0 58 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 2080 from aliabs.peaks (0.25, 2.98, 66.89 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HA VAL 71 OK 100 100 100 100 2.4-2.4 2093=100, 2.1/2081=62...(22) Violated in 0 structures by 0.00 A. Peak 2081 from aliabs.peaks (0.59, 2.98, 66.89 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 71 + HA VAL 71 OK 100 100 100 100 2.4-2.5 2099=97, 2.1/2093=70...(23) QD1 LEU 132 - HA VAL 82 far 0 55 0 - 7.6-7.8 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2082 from aliabs.peaks (8.60, 2.98, 66.89 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HA VAL 71 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2083 from aliabs.peaks (8.24, 2.98, 66.89 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + HA VAL 71 OK 100 100 100 100 3.8-4.0 6772=100, 8610/8503=94...(17) H THR 74 - HA VAL 82 far 0 58 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 2084 from aliabs.peaks (3.71, 2.98, 66.89 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 4.9-5.1 2190=100, 2.1/8496=100...(10) HA ILE 91 - HA VAL 71 far 0 100 0 - 7.9-8.3 HA ILE 91 - HA VAL 82 far 0 58 0 - 8.2-8.6 HA ILE 136 - HA VAL 82 far 0 55 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2085 from aliabs.peaks (3.86, 1.67, 31.76 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 2.4-2.6 8506/2.1=95, 8438/2.1=84...(10) HA LEU 72 + HB VAL 71 OK 99 99 100 100 4.2-4.4 2.9/6741=80, ~2103=47...(15) HA ALA 104 - HB2 PRO 57 far 0 85 0 - 7.5-8.7 HA LEU 66 - HB2 PRO 57 far 0 70 0 - 7.8-8.7 HA LEU 66 - HB VAL 71 far 0 78 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2086 from aliabs.peaks (8.32, 1.67, 31.76 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB VAL 71 OK 100 100 100 100 2.4-2.5 3.8=100 H GLY 78 - HB VAL 71 far 0 83 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 2087 from aliabs.peaks (2.98, 1.67, 31.76 ppm; 4.60 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + HB VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 67 - HB VAL 71 far 0 63 0 - 6.2-6.8 HB2 PHE 106 - HB2 ARG 145 far 0 29 0 - 6.5-20.3 HB2 ASP 30 - HB VAL 71 far 0 99 0 - 7.6-8.6 HB2 TYR 115 - HB2 PRO 57 far 0 53 0 - 8.5-10.0 HB2 HIS 14 - HB2 PRO 57 far 0 94 0 - 8.7-16.5 Violated in 0 structures by 0.00 A. Peak 2088 from aliabs.peaks (1.67, 1.67, 31.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 71 + HB VAL 71 OK 100 100 - 100 HB2 PRO 57 + HB2 PRO 57 OK 92 92 - 100 HB2 ARG 145 + HB2 ARG 145 OK 56 56 - 100 Peak 2089 from aliabs.peaks (0.25, 1.67, 31.76 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2090 from aliabs.peaks (0.59, 1.67, 31.76 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB2 PRO 57 far 0 92 0 - 4.9-6.2 QG2 ILE 58 - HB2 PRO 57 far 0 63 0 - 6.1-6.2 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2091 from aliabs.peaks (8.60, 1.67, 31.76 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB VAL 71 OK 100 100 100 100 2.1-2.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 2092 from aliabs.peaks (8.32, 0.25, 22.30 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.2-2.4 6730=100, 6729/2.1=58...(27) H GLY 78 - QG2 VAL 71 far 0 83 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 2093 from aliabs.peaks (2.98, 0.25, 22.30 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.4-2.4 2080=91, 2081/2.1=57...(22) HB3 PHE 67 - QG2 VAL 71 far 0 63 0 - 4.3-4.9 HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 5.5-6.4 HB2 TYR 115 - QG2 VAL 71 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2094 from aliabs.peaks (1.67, 0.25, 22.30 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG2 VAL 71 far 0 99 0 - 4.6-4.8 HG2 ARG 124 - QG2 VAL 71 far 0 97 0 - 6.7-7.5 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 7.4-7.9 HB3 LEU 26 - QG2 VAL 71 far 0 85 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2095 from aliabs.peaks (0.25, 0.25, 22.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG2 VAL 71 OK 100 100 - 100 Peak 2096 from aliabs.peaks (0.59, 0.25, 22.30 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 2097 from aliabs.peaks (8.60, 0.25, 22.30 ppm; 3.84 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.7-3.8 6742=93, 2103/2.1=78...(32) H ASP 40 - QG2 VAL 71 far 0 81 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2098 from aliabs.peaks (8.32, 0.59, 20.28 ppm; 3.83 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.7-3.8 6731=100, 2092/2.1=92...(26) H GLY 78 - QG1 VAL 71 far 0 83 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 2099 from aliabs.peaks (2.98, 0.59, 20.28 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.4-2.5 3.2=100 HB2 ASP 30 - QG1 VAL 71 far 0 99 0 - 6.3-7.2 HB3 PHE 67 - QG1 VAL 71 far 0 63 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 2100 from aliabs.peaks (1.67, 0.59, 20.28 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG1 VAL 71 far 0 99 0 - 4.9-5.1 HG2 ARG 124 - QG1 VAL 71 far 0 97 0 - 7.0-7.9 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 2101 from aliabs.peaks (0.25, 0.59, 20.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2102 from aliabs.peaks (0.59, 0.59, 20.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 71 + QG1 VAL 71 OK 100 100 - 100 Peak 2103 from aliabs.peaks (8.60, 0.59, 20.28 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + QG1 VAL 71 OK 100 100 100 100 2.9-3.0 6743=100, 6741/2.1=75...(31) Violated in 0 structures by 0.00 A. Peak 2104 from aliabs.peaks (8.60, 3.87, 57.42 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HA LEU 72 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2105 from aliabs.peaks (3.87, 3.87, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 72 + HA LEU 72 OK 100 100 - 100 Peak 2106 from aliabs.peaks (1.18, 3.87, 57.42 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.6-2.7 3.0=100 HG2 LYS 76 + HA LEU 72 OK 76 90 100 85 3.6-3.9 8658/8990=34...(11) QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.4-6.5 QG2 THR 92 - HA LEU 72 far 0 73 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 2107 from aliabs.peaks (1.81, 3.87, 57.42 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 72 + HA LEU 72 OK 71 71 100 100 3.6-3.7 3.7=100 HB3 MET 68 - HA LEU 72 far 0 93 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 2108 from aliabs.peaks (1.78, 3.87, 57.42 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HA LEU 72 OK 100 100 100 100 3.6-3.7 3.7=100 HB3 LEU 72 + HA LEU 72 OK 71 71 100 100 2.9-3.0 3.0=100 HG LEU 95 - HA LEU 72 far 0 71 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 2109 from aliabs.peaks (0.79, 3.87, 57.42 ppm; 3.24 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-2.8 2142=82, 2141/2.9=53...(27) QD1 LEU 72 + HA LEU 72 OK 80 81 100 100 1.8-1.9 3.8=62, 2.1/2142=62...(32) QG2 VAL 73 - HA LEU 72 far 0 87 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 99 0 - 5.7-6.0 QG2 THR 74 - HA LEU 72 far 0 98 0 - 5.9-6.0 QD2 LEU 126 - HA LEU 72 far 0 90 0 - 7.9-8.4 QD1 LEU 108 - HA LEU 72 far 0 68 0 - 8.1-8.6 QD1 LEU 79 - HA LEU 72 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 2110 from aliabs.peaks (0.77, 3.87, 57.42 ppm; 3.24 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.8-1.9 3.8=62, 2.1/2142=62...(32) QD2 LEU 72 + HA LEU 72 OK 80 81 100 99 2.7-2.8 2142=58, 2141/2.9=38...(27) QG2 VAL 73 - HA LEU 72 far 0 100 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 65 0 - 5.7-6.0 QD1 LEU 108 - HA LEU 72 far 0 100 0 - 8.1-8.6 QD2 LEU 108 - HA LEU 72 far 0 97 0 - 8.3-9.9 QD1 LEU 79 - HA LEU 72 far 0 60 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 2111 from aliabs.peaks (8.01, 3.87, 57.42 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA LEU 72 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2112 from aliabs.peaks (8.40, 3.87, 57.42 ppm; 6.24 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA LEU 72 OK 100 100 100 100 3.1-3.3 6787=100, 6795/2113=99...(15) Violated in 0 structures by 0.00 A. Peak 2113 from aliabs.peaks (2.13, 3.87, 57.42 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 2.7-3.0 1.8/2216=77...(16) HB VAL 73 - HA LEU 72 far 0 98 0 - 5.7-5.7 HG2 GLU 81 - HA LEU 72 far 0 76 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2114 from aliabs.peaks (1.98, 3.87, 57.42 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HA LEU 72 OK 100 100 100 100 3.9-4.1 2216=100, 1.8/2113=78...(17) HB3 GLU 90 - HA LEU 72 far 0 68 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 2116 from aliabs.peaks (8.60, 1.18, 42.88 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.4-3.5 3.4=100 Violated in 0 structures by 0.00 A. Peak 2117 from aliabs.peaks (3.87, 1.18, 42.88 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.6-2.7 3.0=100 HA MET 68 - HB2 LEU 72 far 0 99 0 - 6.6-6.8 HA LEU 66 - HB2 LEU 72 far 0 63 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2118 from aliabs.peaks (1.18, 1.18, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 72 + HB2 LEU 72 OK 100 100 - 100 Peak 2119 from aliabs.peaks (1.81, 1.18, 42.88 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 + HB2 LEU 72 OK 71 71 100 100 2.3-2.4 3.0=100 HB3 MET 68 - HB2 LEU 72 far 0 93 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 2120 from aliabs.peaks (1.78, 1.18, 42.88 ppm; 5.59 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 72 + HB2 LEU 72 OK 71 71 100 100 1.8-1.8 1.8=100 HG LEU 95 - HB2 LEU 72 far 0 71 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 2121 from aliabs.peaks (0.79, 1.18, 42.88 ppm; 4.17 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 85 87 100 97 3.9-4.1 6762/6759=63...(16) QD1 LEU 72 + HB2 LEU 72 OK 81 81 100 100 2.4-2.5 3.1=100 QD2 LEU 95 + HB2 LEU 72 OK 72 99 100 73 4.4-4.7 2130/1.8=19...(11) QD1 LEU 108 - HB2 LEU 72 far 0 68 0 - 5.9-6.4 QG2 THR 74 - HB2 LEU 72 far 0 98 0 - 6.7-6.9 QD1 LEU 79 - HB2 LEU 72 far 0 99 0 - 7.6-8.2 QD2 LEU 126 - HB2 LEU 72 far 0 90 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2122 from aliabs.peaks (0.77, 1.18, 42.88 ppm; 4.17 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.5 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 99 100 100 99 3.9-4.1 2179/6759=70...(17) QD2 LEU 72 + HB2 LEU 72 OK 81 81 100 100 3.2-3.2 3.2=100 QD2 LEU 95 + HB2 LEU 72 OK 43 65 100 66 4.4-4.7 8970/8536=16...(11) QD1 LEU 108 - HB2 LEU 72 far 0 100 0 - 5.9-6.4 QD2 LEU 108 - HB2 LEU 72 far 0 97 0 - 6.3-7.9 QD1 LEU 79 - HB2 LEU 72 far 0 60 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 2126 from aliabs.peaks (3.87, 1.81, 42.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HA MET 68 + HB3 LEU 72 OK 99 99 100 100 4.9-5.1 9874/3.4=97...(15) HA LEU 66 - HB3 LEU 72 far 0 63 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2127 from aliabs.peaks (1.18, 1.81, 42.88 ppm; 4.83 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB3 LEU 72 OK 99 100 100 99 4.0-4.1 9876/3.4=57...(15) HG2 LYS 76 + HB3 LEU 72 OK 70 90 100 78 4.7-5.4 8658/8534=43...(7) QG2 THR 92 - HB3 LEU 72 far 0 73 0 - 6.7-6.8 HB3 LEU 108 - HB3 LEU 72 far 0 97 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 2128 from aliabs.peaks (1.81, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 72 + HB3 LEU 72 OK 100 100 - 100 Peak 2129 from aliabs.peaks (1.78, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB3 LEU 72 + HB3 LEU 72 OK 71 71 - 100 Reference assignment not found: HG LEU 72 - HB3 LEU 72 Peak 2130 from aliabs.peaks (0.79, 1.81, 42.88 ppm; 3.95 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-2.3 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 84 87 100 97 3.8-4.0 6762/6760=50...(16) QD1 LEU 72 + HB3 LEU 72 OK 81 81 100 100 3.2-3.2 3.1=100 QD2 LEU 95 + HB3 LEU 72 OK 78 99 100 78 3.4-3.6 8468/2009=21...(16) QD1 LEU 108 - HB3 LEU 72 far 0 68 0 - 5.9-6.5 QG2 THR 74 - HB3 LEU 72 far 0 98 0 - 6.4-6.6 QD1 LEU 79 - HB3 LEU 72 far 0 99 0 - 7.9-8.4 QD2 LEU 126 - HB3 LEU 72 far 0 90 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2131 from aliabs.peaks (0.77, 1.81, 42.88 ppm; 3.95 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 99 100 100 99 3.8-4.0 2179/6760=56...(16) QD2 LEU 72 + HB3 LEU 72 OK 81 81 100 100 2.1-2.3 3.2=100 QD2 LEU 95 + HB3 LEU 72 OK 47 65 100 72 3.4-3.6 8468/2009=16...(16) QD2 LEU 108 - HB3 LEU 72 far 0 97 0 - 5.9-7.6 QD1 LEU 108 - HB3 LEU 72 far 0 100 0 - 5.9-6.5 QD1 LEU 79 - HB3 LEU 72 far 0 60 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2134 from aliabs.peaks (3.87, 1.78, 27.00 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 3.6-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 99 99 100 99 6.1-6.5 9874/5.3=80...(10) HA LYS 36 + HG LEU 39 OK 58 58 100 100 4.3-4.6 8104/2.1=99...(17) HA LEU 66 + HG LEU 39 OK 31 31 100 100 6.8-7.1 8117/2.1=90, ~11496=88...(16) HA MET 68 - HG LEU 39 far 0 58 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 2135 from aliabs.peaks (1.18, 1.78, 27.00 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HB2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.3-2.4 3.0=100 QD1 LEU 69 + HG LEU 72 OK 100 100 100 100 5.2-5.5 9884/2140=79...(15) HG2 LYS 76 + HG LEU 72 OK 77 90 100 85 5.0-5.7 2106/3.7=43...(8) QD1 LEU 26 + HG LEU 39 OK 50 50 100 100 3.9-4.7 ~8121=99, ~10574=97...(24) QG2 THR 92 + HG LEU 72 OK 38 73 100 52 6.5-6.7 9029/8981=23, ~11547=17...(6) HG12 ILE 56 - HG LEU 39 far 0 59 0 - 8.7-11.0 HB3 LEU 108 - HG LEU 72 far 0 97 0 - 8.9-9.9 QD1 LEU 69 - HG LEU 39 far 0 60 0 - 9.1-9.4 HG13 ILE 56 - HG LEU 39 far 0 46 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2136 from aliabs.peaks (1.81, 1.78, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HG LEU 72 + HG LEU 72 OK 71 71 - 100 Reference assignment not found: HB3 LEU 72 - HG LEU 72 Peak 2137 from aliabs.peaks (1.78, 1.78, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 72 + HG LEU 72 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 54 54 - 100 Peak 2138 from aliabs.peaks (0.79, 1.78, 27.00 ppm; 4.87 A): 3 out of 10 assignments used, quality = 1.00: * QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 72 + HG LEU 72 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 63 99 100 64 3.8-4.2 2130/3.0=18...(9) QG2 VAL 73 - HG LEU 72 far 0 87 0 - 5.6-5.7 QD1 LEU 108 - HG LEU 72 far 0 68 0 - 6.4-6.8 QG2 THR 74 - HG LEU 72 far 0 98 0 - 8.3-8.5 QD2 LEU 95 - HG LEU 39 far 0 58 0 - 8.3-8.7 QD1 LEU 79 - HG LEU 72 far 0 99 0 - 9.4-9.9 QD2 LEU 72 - HG LEU 39 far 0 60 0 - 9.7-10.2 QG2 THR 74 - HG LEU 39 far 0 56 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2139 from aliabs.peaks (0.77, 1.78, 27.00 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 73 + HG LEU 72 OK 100 100 100 100 5.6-5.7 2179/2140=94...(13) QD2 LEU 72 + HG LEU 72 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 45 65 100 69 3.8-4.2 8970/8972=20...(9) QD2 LEU 108 - HG LEU 72 poor 20 97 90 23 6.5-7.9 3504/2135=7, 3503/8972=7...(4) QD1 LEU 108 - HG LEU 72 lone 19 100 100 19 6.4-6.8 9944/11494=9...(3) QD2 LEU 95 - HG LEU 39 far 0 32 0 - 8.3-8.7 QD1 LEU 79 - HG LEU 72 far 0 60 0 - 9.4-9.9 QD2 LEU 72 - HG LEU 39 far 0 41 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2141 from aliabs.peaks (8.60, 0.79, 22.25 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.4 2141=100, 2149/2.1=64...(36) H LEU 72 - QD2 LEU 95 far 0 58 0 - 4.3-4.5 H LEU 72 - QG2 THR 74 far 0 94 0 - 5.3-5.5 H LEU 72 - QD1 LEU 79 far 0 75 0 - 8.3-8.9 H LEU 72 - QD2 LEU 126 far 0 66 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2142 from aliabs.peaks (3.87, 0.79, 22.25 ppm; 3.02 A): 2 out of 23 assignments used, quality = 1.00: * HA LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.7-2.8 2142=82, 2.9/2141=46...(27) HA MET 68 + QD2 LEU 72 OK 77 99 85 91 3.3-3.7 8506/8516=30...(14) HB2 SER 127 - QG1 VAL 80 poor 9 31 30 - 3.4-4.4 HA MET 68 - QD2 LEU 95 far 0 56 0 - 3.7-3.8 HA LEU 66 - QD2 LEU 95 far 0 29 0 - 4.7-5.0 HA GLN 133 - QG1 VAL 80 far 0 29 0 - 5.5-5.9 HA LEU 72 - QD2 LEU 95 far 0 58 0 - 5.7-6.0 HA LEU 72 - QG2 THR 74 far 0 94 0 - 5.9-6.0 HB2 SER 127 - QD2 LEU 126 far 0 45 0 - 5.9-7.1 HB2 SER 127 - QD1 LEU 79 far 0 52 0 - 6.1-8.6 HB2 SER 127 - QG2 THR 74 far 0 68 0 - 6.5-9.1 HA GLN 133 - QD1 LEU 79 far 0 48 0 - 7.1-7.7 HD2 PRO 118 - QD1 LEU 79 far 0 69 0 - 7.3-8.3 HA MET 68 - QG2 THR 74 far 0 92 0 - 7.4-7.5 HA LEU 66 - QD2 LEU 72 far 0 63 0 - 7.6-8.0 HA LEU 72 - QD2 LEU 126 far 0 66 0 - 7.9-8.4 HA LEU 66 - QD1 LEU 79 far 0 40 0 - 8.1-8.7 HD2 PRO 118 - QG2 THR 74 far 0 88 0 - 8.2-8.9 HA LEU 66 - QG2 THR 74 far 0 54 0 - 8.3-8.7 HA ALA 104 - QD2 LEU 95 far 0 41 0 - 8.4-9.3 HD3 PRO 98 - QD2 LEU 95 far 0 28 0 - 8.6-8.8 HA LEU 72 - QD1 LEU 79 far 0 75 0 - 8.8-9.4 HA ALA 104 - QD1 LEU 79 far 0 55 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2143 from aliabs.peaks (1.18, 0.79, 22.25 ppm; 3.04 A): 2 out of 27 assignments used, quality = 1.00: * HB2 LEU 72 + QD2 LEU 72 OK 100 100 100 100 3.2-3.2 3.2=87, 3.0/2142=42...(38) QD1 LEU 69 + QD2 LEU 95 OK 57 58 100 99 1.8-2.1 6694/8466=34...(40) QG2 THR 92 - QD2 LEU 95 far 0 35 0 - 4.2-4.6 HB2 LEU 72 - QD2 LEU 95 far 0 58 0 - 4.4-4.7 QD1 LEU 69 - QD2 LEU 72 far 0 100 0 - 4.5-4.8 HB3 LEU 108 - QD1 LEU 79 far 0 70 0 - 4.8-5.4 HG2 LYS 76 - QD2 LEU 72 far 0 90 0 - 5.3-5.7 QD1 LEU 69 - QD1 LEU 79 far 0 75 0 - 5.5-5.9 HB3 LEU 108 - QD2 LEU 95 far 0 53 0 - 5.7-7.0 HG2 LYS 76 - QG2 THR 74 far 0 80 0 - 6.3-6.7 QG2 THR 92 - QD2 LEU 72 far 0 73 0 - 6.4-6.7 HB2 LEU 72 - QG2 THR 74 far 0 94 0 - 6.7-6.9 QD1 LEU 69 - QG2 THR 74 far 0 94 0 - 6.7-7.0 QD1 LEU 26 - QD2 LEU 95 far 0 48 0 - 6.9-7.2 HG2 LYS 76 - QD2 LEU 126 far 0 54 0 - 7.2-8.0 QG2 THR 92 - QD1 LEU 79 far 0 48 0 - 7.3-7.7 HG2 LYS 76 - QD2 LEU 95 far 0 47 0 - 7.3-8.0 HG2 LYS 76 - QD1 LEU 79 far 0 62 0 - 7.3-8.0 HB2 LEU 72 - QD1 LEU 79 far 0 75 0 - 7.6-8.2 HB3 LEU 108 - QD2 LEU 72 far 0 97 0 - 8.3-9.4 HB2 LEU 72 - QD2 LEU 126 far 0 66 0 - 9.1-9.7 HG12 ILE 56 - QD2 LEU 95 far 0 57 0 - 9.3-11.8 HB3 LEU 108 - QG2 THR 74 far 0 89 0 - 9.3-10.3 QD1 LEU 26 - QD2 LEU 72 far 0 92 0 - 9.3-9.8 QD1 LEU 26 - QG2 THR 74 far 0 82 0 - 9.7-10.7 QG2 THR 92 - QG2 THR 74 far 0 64 0 - 9.9-10.1 QD1 LEU 69 - QD2 LEU 126 far 0 66 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2144 from aliabs.peaks (1.81, 0.79, 22.25 ppm; 3.26 A): 6 out of 23 assignments used, quality = 1.00: * HB3 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.3 3.2=100 HB2 ARG 124 + QG2 THR 74 OK 78 93 100 83 2.9-3.8 9481=30, 4208/11070=25...(10) HG LEU 72 + QD2 LEU 72 OK 71 71 100 100 2.1-2.1 2.1=100 HB3 MET 68 + QD2 LEU 95 OK 49 49 100 99 1.8-1.9 2.9/8427=52, 1.8/8430=46...(21) HB3 LEU 72 + QD2 LEU 95 OK 36 58 100 62 3.4-3.6 2009/8468=14, 2130=13...(13) HB VAL 80 + QG1 VAL 80 OK 34 34 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD2 LEU 95 far 2 34 5 - 3.8-4.2 HB3 MET 68 - QD2 LEU 72 far 0 93 0 - 4.2-4.5 HB2 ARG 124 - QD2 LEU 126 far 0 66 0 - 4.5-4.8 HB VAL 80 - QD1 LEU 79 far 0 55 0 - 5.8-6.1 HB3 LEU 72 - QG2 THR 74 far 0 94 0 - 6.4-6.6 HB VAL 80 - QD2 LEU 126 far 0 48 0 - 7.1-7.7 HD3 LYS 86 - QG1 VAL 80 far 0 45 0 - 7.1-9.4 HB3 LEU 72 - QD1 LEU 79 far 0 75 0 - 7.9-8.4 HB VAL 80 - QG2 THR 74 far 0 73 0 - 8.1-8.4 HG LEU 72 - QG2 THR 74 far 0 61 0 - 8.3-8.5 HD3 LYS 86 - QD1 LEU 79 far 0 72 0 - 8.3-10.6 HB2 ARG 124 - QD1 LEU 79 far 0 75 0 - 8.5-9.4 HG2 PRO 57 - QD2 LEU 95 far 0 54 0 - 8.5-9.0 HG2 PRO 57 - QD1 LEU 79 far 0 71 0 - 8.7-9.6 HB3 MET 68 - QG2 THR 74 far 0 84 0 - 8.9-9.2 HG LEU 72 - QD1 LEU 79 far 0 46 0 - 9.4-9.9 HB3 LEU 72 - QD2 LEU 126 far 0 66 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2145 from aliabs.peaks (1.78, 0.79, 22.25 ppm; 2.78 A): 3 out of 29 assignments used, quality = 1.00: * HG LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 72 OK 70 71 100 99 2.1-2.3 3.2=66, 1.8/2143=43...(36) HG LEU 95 + QD2 LEU 95 OK 34 34 100 100 2.1-2.1 2.1=100 HB2 ARG 124 - QG2 THR 74 poor 18 54 55 61 2.9-3.8 3.0/11070=16...(9) HB ILE 83 - QG1 VAL 80 far 4 42 10 - 3.3-3.7 HB3 LEU 72 - QD2 LEU 95 far 2 34 5 - 3.4-3.6 HG LEU 72 - QD2 LEU 95 far 0 58 0 - 3.8-4.2 HB ILE 83 - QD1 LEU 79 far 0 66 0 - 4.3-4.8 HB2 ARG 124 - QD2 LEU 126 far 0 34 0 - 4.5-4.8 HG LEU 95 - QD2 LEU 72 far 0 71 0 - 4.6-5.1 HB3 LEU 72 - QG2 THR 74 far 0 61 0 - 6.4-6.6 HG LEU 66 - QD2 LEU 95 far 0 37 0 - 6.7-7.9 HB3 MET 59 - QD2 LEU 95 far 0 56 0 - 6.8-8.1 HD3 LYS 86 - QG1 VAL 80 far 0 37 0 - 7.1-9.4 HB3 LEU 72 - QD1 LEU 79 far 0 46 0 - 7.9-8.4 HB3 ARG 35 - QD2 LEU 95 far 0 47 0 - 8.2-10.2 HG LEU 72 - QG2 THR 74 far 0 94 0 - 8.3-8.5 HD3 LYS 86 - QD1 LEU 79 far 0 61 0 - 8.3-10.6 HG LEU 39 - QD2 LEU 95 far 0 52 0 - 8.3-8.7 HB2 ARG 124 - QD1 LEU 79 far 0 40 0 - 8.5-9.4 HG2 PRO 57 - QD2 LEU 95 far 0 47 0 - 8.5-9.0 HB3 ARG 35 - QD2 LEU 72 far 0 90 0 - 8.5-10.9 HG2 PRO 57 - QD1 LEU 79 far 0 62 0 - 8.7-9.6 HG LEU 72 - QD1 LEU 79 far 0 75 0 - 9.4-9.9 HB3 LEU 72 - QD2 LEU 126 far 0 39 0 - 9.4-10.0 HG LEU 39 - QD2 LEU 72 far 0 97 0 - 9.7-10.2 HG LEU 66 - QD1 LEU 79 far 0 50 0 - 9.7-10.3 HG LEU 95 - QD1 LEU 79 far 0 46 0 - 9.8-10.4 HG LEU 39 - QG2 THR 74 far 0 88 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2146 from aliabs.peaks (0.79, 0.79, 22.25 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 72 72 - 100 QD2 LEU 95 + QD2 LEU 95 OK 56 56 - 100 QD2 LEU 126 + QD2 LEU 126 OK 54 54 - 100 QG1 VAL 80 + QG1 VAL 80 OK 38 38 - 100 Peak 2147 from aliabs.peaks (0.77, 0.79, 22.25 ppm; diagonal): 3 out of 3 assignments used, quality = 0.92: QD2 LEU 72 + QD2 LEU 72 OK 81 81 - 100 QD1 LEU 79 + QD1 LEU 79 OK 38 38 - 100 QD2 LEU 95 + QD2 LEU 95 OK 31 31 - 100 Reference assignment not found: QD1 LEU 72 - QD2 LEU 72 Peak 2148 from aliabs.peaks (8.01, 0.79, 22.25 ppm; 4.36 A increased from 3.87 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 4.1-4.2 3.0/2141=81, 6759/3.2=74...(25) H VAL 73 + QG2 THR 74 OK 94 94 100 100 4.4-4.5 3.2/6782=79, 8572/3.0=61...(15) H VAL 73 - QD2 LEU 95 far 3 58 5 - 4.9-5.2 H VAL 73 - QD1 LEU 79 far 0 75 0 - 6.0-6.7 H VAL 73 - QD2 LEU 126 far 0 66 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2149 from aliabs.peaks (8.60, 0.77, 26.47 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.7-3.8 2141/2.1=86, 6747/3.1=69...(34) H LEU 72 - QD1 LEU 108 far 0 98 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 2150 from aliabs.peaks (3.87, 0.77, 26.47 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.8-1.9 3.8=90, 2142/2.1=72...(32) HA ALA 104 + QD1 LEU 108 OK 71 79 90 99 3.6-4.6 2.1/9196=80...(15) HA MET 68 - QD1 LEU 72 far 0 99 0 - 5.8-6.1 HA LEU 66 - QD1 LEU 108 far 0 59 0 - 7.5-8.2 HD3 PRO 98 - QD1 LEU 108 far 0 57 0 - 8.0-8.5 HA LEU 72 - QD1 LEU 108 far 0 98 0 - 8.1-8.6 HA MET 68 - QD1 LEU 108 far 0 97 0 - 8.8-9.4 HA LEU 66 - QD1 LEU 72 far 0 63 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2151 from aliabs.peaks (1.18, 0.77, 26.47 ppm; 3.11 A): 5 out of 11 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.4-2.5 3.1=97, 2143/2.1=48...(39) QD1 LEU 69 + QD1 LEU 108 OK 95 98 100 97 2.8-3.4 ~8477=32, ~8477=32...(22) HB3 LEU 108 + QD1 LEU 108 OK 94 94 100 100 1.9-2.2 3.2=94, 1.8/3511=76...(22) QG2 THR 92 + QD1 LEU 108 OK 69 70 100 98 1.6-1.7 9197/9196=44...(22) HG2 LYS 76 + QD1 LEU 72 OK 66 90 100 74 3.1-3.6 8658/8541=24...(13) QD1 LEU 69 - QD1 LEU 72 far 0 100 0 - 5.8-6.0 HB2 LEU 72 - QD1 LEU 108 far 0 98 0 - 5.9-6.4 QG2 THR 92 - QD1 LEU 72 far 0 73 0 - 6.9-7.1 HG2 LYS 76 - QD1 LEU 108 far 0 87 0 - 7.3-8.2 HB3 LEU 108 - QD1 LEU 72 far 0 97 0 - 9.0-9.7 QD1 LEU 26 - QD1 LEU 108 far 0 88 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2152 from aliabs.peaks (1.81, 0.77, 26.47 ppm; 3.49 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 72 + QD1 LEU 72 OK 71 71 100 100 2.1-2.1 2.1=100 HB3 LEU 72 - QD1 LEU 108 far 0 98 0 - 5.9-6.5 HG LEU 72 - QD1 LEU 108 far 0 67 0 - 6.4-6.8 HB3 MET 68 - QD1 LEU 72 far 0 93 0 - 6.8-7.1 HB3 MET 68 - QD1 LEU 108 far 0 90 0 - 7.4-8.1 HG2 PRO 57 - QD1 LEU 108 far 0 95 0 - 7.8-8.8 HD3 LYS 86 - QD1 LEU 108 far 0 96 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2153 from aliabs.peaks (1.78, 0.77, 26.47 ppm; 3.29 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD1 LEU 72 OK 71 71 100 100 3.2-3.2 3.1=100 HG LEU 95 - QD1 LEU 108 far 0 67 0 - 4.9-5.2 HB3 LEU 72 - QD1 LEU 108 far 0 67 0 - 5.9-6.5 HB3 MET 59 - QD1 LEU 108 far 0 97 0 - 6.0-6.5 HG LEU 72 - QD1 LEU 108 far 0 98 0 - 6.4-6.8 HG LEU 95 - QD1 LEU 72 far 0 71 0 - 6.5-6.7 HG2 PRO 57 - QD1 LEU 108 far 0 87 0 - 7.8-8.8 HB ILE 83 - QD1 LEU 108 far 0 91 0 - 8.4-9.1 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 8.5-10.4 HG LEU 66 - QD1 LEU 108 far 0 72 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2154 from aliabs.peaks (0.79, 0.77, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 72 + QD1 LEU 72 OK 81 81 - 100 QD1 LEU 108 + QD1 LEU 108 OK 65 65 - 100 Reference assignment not found: QD2 LEU 72 - QD1 LEU 72 Peak 2155 from aliabs.peaks (0.77, 0.77, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 98 98 - 100 Peak 2156 from aliabs.peaks (8.01, 0.77, 26.47 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QD1 LEU 72 OK 100 100 100 100 4.4-4.5 6759/3.1=86, 3.0/2149=83...(24) H VAL 73 - QD1 LEU 108 far 0 98 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2157 from aliabs.peaks (8.01, 3.20, 65.90 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA VAL 73 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2158 from aliabs.peaks (3.20, 3.20, 65.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HA VAL 73 OK 100 100 - 100 Peak 2159 from aliabs.peaks (2.12, 3.20, 65.90 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 73 + HA VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 75 + HA VAL 73 OK 92 98 95 98 6.1-6.4 6795/6789=84...(6) Violated in 0 structures by 0.00 A. Peak 2160 from aliabs.peaks (0.12, 3.20, 65.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HA VAL 73 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2161 from aliabs.peaks (0.77, 3.20, 65.90 ppm; 3.52 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HA VAL 73 OK 100 100 100 100 2.1-2.2 3.2=100 QG2 THR 74 - HA VAL 73 far 0 65 0 - 4.8-4.9 QD1 LEU 79 - HA VAL 73 far 0 68 0 - 4.9-5.4 QD1 LEU 72 - HA VAL 73 far 0 100 0 - 5.1-5.3 QD2 LEU 72 - HA VAL 73 far 0 87 0 - 6.0-6.0 QD1 LEU 108 - HA VAL 73 far 0 99 0 - 6.1-6.7 QD2 LEU 95 - HA VAL 73 far 0 73 0 - 6.6-6.9 QD2 LEU 108 - HA VAL 73 far 0 93 0 - 6.9-8.4 QD1 ILE 136 - HA VAL 73 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2162 from aliabs.peaks (8.24, 3.20, 65.90 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HA VAL 73 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2164 from aliabs.peaks (1.48, 3.20, 65.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA VAL 73 OK 100 100 100 100 4.6-5.1 2249=100, 8655/8583=98...(15) HG LEU 126 - HA VAL 73 far 0 95 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2165 from aliabs.peaks (1.86, 3.20, 65.90 ppm; 6.37 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HA VAL 73 OK 100 100 100 100 3.0-3.7 1.8/2164=99...(18) HG LEU 69 + HA VAL 73 OK 100 100 100 100 5.6-6.0 8597/2161=99, ~8595=87...(22) HB3 LEU 126 - HA VAL 73 far 0 100 0 - 8.3-9.0 HB3 LYS 85 - HA VAL 73 far 0 99 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2166 from aliabs.peaks (4.35, 2.12, 30.80 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA TYR 70 + HB VAL 73 OK 100 100 100 100 2.5-2.7 2060=100, 6754/6765=98...(13) HA ILE 56 + HB VAL 53 OK 74 74 100 100 6.2-7.2 11305/2.1=100, ~1391=21 HB THR 51 - HB VAL 53 far 0 65 0 - 7.8-10.2 HA3 GLY 77 - HB VAL 73 far 0 73 0 - 8.6-8.9 HA THR 18 - HB VAL 53 far 0 37 0 - 9.3-19.9 Violated in 0 structures by 0.00 A. Peak 2168 from aliabs.peaks (3.20, 2.12, 30.80 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HA VAL 73 + HB VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 MET 46 + HB VAL 53 OK 64 64 100 100 4.0-6.3 ~10707=94, ~10699=94...(29) HA LEU 39 - HB VAL 53 far 0 74 0 - 7.6-8.8 HD3 ARG 55 - HB VAL 53 far 0 73 0 - 7.6-10.8 HD2 ARG 55 - HB VAL 53 far 0 74 0 - 8.0-11.7 HD3 ARG 124 - HB VAL 73 far 0 78 0 - 8.1-9.7 HB3 TYR 117 - HB VAL 73 far 0 92 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2169 from aliabs.peaks (2.12, 2.12, 30.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 73 + HB VAL 73 OK 100 100 - 100 HB VAL 53 + HB VAL 53 OK 70 70 - 100 Peak 2170 from aliabs.peaks (0.12, 2.12, 30.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2171 from aliabs.peaks (0.77, 2.12, 30.80 ppm; 4.61 A): 3 out of 8 assignments used, quality = 1.00: * QG2 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HB VAL 73 OK 65 65 100 100 3.1-3.3 4.0/6777=68, 9948/2.1=43...(15) QD1 LEU 79 + HB VAL 73 OK 64 68 95 99 4.5-5.3 ~8739=51, ~8591=45...(15) QD2 LEU 72 - HB VAL 73 far 0 87 0 - 6.0-6.2 QD2 LEU 95 - HB VAL 73 far 0 73 0 - 6.2-6.5 QD1 LEU 72 - HB VAL 73 far 0 100 0 - 6.4-6.5 QD2 LEU 108 - HB VAL 73 far 0 93 0 - 6.8-8.6 QD1 LEU 108 - HB VAL 73 far 0 99 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2173 from aliabs.peaks (8.01, 0.12, 19.46 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG1 VAL 73 OK 100 100 100 100 3.7-3.8 6766=91, 2179/2.1=86...(26) Violated in 0 structures by 0.00 A. Peak 2174 from aliabs.peaks (3.20, 0.12, 19.46 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.4-2.5 3.2=100 HD3 ARG 124 - QG1 VAL 73 far 0 78 0 - 6.4-8.1 HB3 TYR 117 - QG1 VAL 73 far 0 92 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 2175 from aliabs.peaks (2.12, 0.12, 19.46 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 75 - QG1 VAL 73 far 0 98 0 - 6.6-6.8 HG3 PRO 118 - QG1 VAL 73 far 0 73 0 - 9.6-10.8 HG2 GLN 111 - QG1 VAL 73 far 0 99 0 - 9.6-10.9 HG2 PRO 118 - QG1 VAL 73 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2176 from aliabs.peaks (0.12, 0.12, 19.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG1 VAL 73 OK 100 100 - 100 Peak 2177 from aliabs.peaks (0.77, 0.12, 19.46 ppm; 2.74 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + QG1 VAL 73 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 79 + QG1 VAL 73 OK 59 68 100 87 2.2-3.0 3.1/8591=24, 4.0/8715=23...(20) QG2 THR 74 + QG1 VAL 73 OK 55 65 100 84 2.7-2.9 9948=23, 4.0/6778=21...(18) QD1 LEU 108 - QG1 VAL 73 far 0 99 0 - 5.9-6.4 QD2 LEU 108 - QG1 VAL 73 far 0 93 0 - 6.3-7.5 QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 6.3-6.4 QD2 LEU 95 - QG1 VAL 73 far 0 73 0 - 6.5-6.9 QD2 LEU 72 - QG1 VAL 73 far 0 87 0 - 6.5-6.6 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 2178 from aliabs.peaks (8.24, 0.12, 19.46 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + QG1 VAL 73 OK 100 100 100 100 3.1-3.2 6778=100, 6777/2.1=81...(27) Violated in 0 structures by 0.00 A. Peak 2179 from aliabs.peaks (8.01, 0.77, 23.82 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.3-2.5 6767=100, 6765/2.1=69...(24) H VAL 73 - QD2 LEU 108 far 0 81 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 2180 from aliabs.peaks (3.20, 0.77, 23.82 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.2 3.2=100 HA VAL 73 - QD2 LEU 108 far 0 81 0 - 6.9-8.4 HB3 TYR 117 - QG2 VAL 73 far 0 92 0 - 7.2-8.2 HD3 ARG 124 - QG2 VAL 73 far 0 78 0 - 8.6-10.1 HB3 TYR 117 - QD2 LEU 108 far 0 69 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2181 from aliabs.peaks (2.12, 0.77, 23.82 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 111 - QD2 LEU 108 far 0 78 0 - 4.7-5.7 HB2 GLU 75 - QG2 VAL 73 far 0 98 0 - 6.7-7.0 HB VAL 73 - QD2 LEU 108 far 0 81 0 - 6.8-8.6 HG2 GLN 111 - QG2 VAL 73 far 0 99 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 2182 from aliabs.peaks (0.12, 0.77, 23.82 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 73 + QG2 VAL 73 OK 100 100 100 100 1.9-2.0 2.1=100 QG1 VAL 73 - QD2 LEU 108 far 0 81 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 2183 from aliabs.peaks (0.77, 0.77, 23.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 73 + QG2 VAL 73 OK 100 100 - 100 QD2 LEU 108 + QD2 LEU 108 OK 70 70 - 100 Peak 2184 from aliabs.peaks (8.24, 0.77, 23.82 ppm; 4.22 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 3.9-4.0 4.4=91, 6777/2.1=88...(22) H THR 74 - QD2 LEU 108 far 0 81 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2185 from aliabs.peaks (8.24, 3.41, 66.33 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2186 from aliabs.peaks (3.41, 3.41, 66.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 Peak 2187 from aliabs.peaks (3.71, 3.41, 66.33 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 2.5-2.5 3.0=100 HA ILE 91 - HA THR 74 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 2188 from aliabs.peaks (0.80, 3.41, 66.33 ppm; 3.63 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + HA THR 74 OK 100 100 100 100 2.4-2.4 3.2=100 QD2 LEU 126 + HA THR 74 OK 99 99 100 100 3.0-3.7 2.1/9493=68, 2197=34...(24) QG2 VAL 73 - HA THR 74 far 0 65 0 - 5.4-5.4 QD1 LEU 79 - HA THR 74 far 0 100 0 - 6.6-7.2 QD2 LEU 72 - HA THR 74 far 0 98 0 - 7.8-7.9 QG1 VAL 80 - HA THR 74 far 0 99 0 - 8.7-9.0 QD2 LEU 95 - HA THR 74 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2189 from aliabs.peaks (8.40, 3.41, 66.33 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2190 from aliabs.peaks (2.98, 3.71, 68.35 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 4.9-5.1 2084=100, 8496/2.1=100...(10) Violated in 0 structures by 0.00 A. Peak 2191 from aliabs.peaks (8.24, 3.71, 68.35 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 3.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2192 from aliabs.peaks (3.41, 3.71, 68.35 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 2.5-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2193 from aliabs.peaks (3.71, 3.71, 68.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2194 from aliabs.peaks (0.80, 3.71, 68.35 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 + HB THR 74 OK 97 99 100 98 2.9-3.3 2.1/9492=48, 2198=47...(20) QG2 VAL 73 - HB THR 74 far 0 65 0 - 6.7-6.8 QD2 LEU 72 - HB THR 74 far 0 98 0 - 7.9-8.1 QD1 LEU 79 - HB THR 74 far 0 100 0 - 8.3-8.9 QD2 LEU 95 - HB THR 74 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2195 from aliabs.peaks (8.40, 3.71, 68.35 ppm; 6.15 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 3.7-3.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 2196 from aliabs.peaks (8.24, 0.80, 22.30 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 100 100 100 100 2.2-2.4 6782=100, 8610/3.0=53...(19) H THR 74 - QD2 LEU 126 far 0 88 0 - 5.3-5.9 H THR 74 - QD2 LEU 72 far 0 94 0 - 5.6-5.7 H THR 74 - QD1 LEU 79 far 0 87 0 - 6.4-7.1 H THR 74 - QD2 LEU 95 far 0 67 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 2197 from aliabs.peaks (3.41, 0.80, 22.30 ppm; 3.00 A): 3 out of 12 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 98 100 100 98 2.4-2.4 3.2=83, 3.0/2196=48...(14) HB3 TYR 112 + QD1 LEU 79 OK 81 87 100 92 2.2-3.0 2.7/8719=36...(18) HA THR 74 + QD2 LEU 126 OK 68 88 80 97 3.0-3.7 9493/2.1=46, 2188=40...(21) HA THR 74 - QD1 LEU 79 far 0 87 0 - 6.6-7.2 HB3 TYR 112 - QG2 THR 74 far 0 100 0 - 7.5-8.2 HB3 TYR 112 - QD2 LEU 95 far 0 67 0 - 7.5-8.3 HA THR 74 - QD2 LEU 72 far 0 94 0 - 7.8-7.9 HD2 PRO 98 - QD2 LEU 95 far 0 58 0 - 8.0-8.4 HA THR 74 - QG1 VAL 80 far 0 64 0 - 8.7-9.0 HB3 TYR 112 - QG1 VAL 80 far 0 64 0 - 8.9-9.8 HA THR 74 - QD2 LEU 95 far 0 67 0 - 9.4-9.7 HB3 TYR 112 - QD2 LEU 72 far 0 94 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2198 from aliabs.peaks (3.71, 0.80, 22.30 ppm; 2.83 A): 3 out of 15 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 74 + QD2 LEU 126 OK 83 88 100 95 2.9-3.3 9492/2.1=39, 2194=38...(19) HA ILE 91 + QD2 LEU 72 OK 70 94 85 88 3.1-3.6 8962/2.1=25...(23) HA ILE 91 - QD2 LEU 95 far 0 67 0 - 3.5-3.8 HA LEU 108 - QD1 LEU 79 far 0 66 0 - 5.5-6.2 HA ILE 136 - QG1 VAL 80 far 0 62 0 - 5.9-6.3 HA LEU 108 - QD2 LEU 95 far 0 48 0 - 6.3-7.1 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 6.4-6.9 HA THR 107 - QD1 LEU 79 far 0 87 0 - 7.5-8.6 HB THR 74 - QD2 LEU 72 far 0 94 0 - 7.9-8.1 HA ILE 91 - QG2 THR 74 far 0 100 0 - 8.0-8.4 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 8.1-8.5 HB THR 74 - QD1 LEU 79 far 0 87 0 - 8.3-8.9 HA LEU 108 - QD2 LEU 72 far 0 73 0 - 9.5-10.2 HB THR 74 - QD2 LEU 95 far 0 67 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2199 from aliabs.peaks (0.80, 0.80, 22.30 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QD2 LEU 72 + QD2 LEU 72 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 87 87 - 100 QD2 LEU 126 + QD2 LEU 126 OK 85 85 - 100 QD2 LEU 95 + QD2 LEU 95 OK 66 66 - 100 QG1 VAL 80 + QG1 VAL 80 OK 62 62 - 100 Peak 2200 from aliabs.peaks (8.40, 0.80, 22.30 ppm; 4.09 A): 1 out of 10 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 3.9-4.0 4.3=84, 6790/2196=77...(14) H GLU 75 - QD2 LEU 126 far 0 88 0 - 5.2-5.7 H GLU 75 - QD2 LEU 72 far 0 94 0 - 5.2-5.3 H TYR 117 - QD1 LEU 79 far 0 87 0 - 5.4-7.2 H LEU 116 - QD1 LEU 79 far 0 53 0 - 5.9-6.7 H TYR 117 - QG2 THR 74 far 0 100 0 - 7.2-8.1 H LEU 116 - QG2 THR 74 far 0 68 0 - 7.8-8.4 H GLU 75 - QD2 LEU 95 far 0 67 0 - 7.8-8.0 H GLU 75 - QD1 LEU 79 far 0 87 0 - 8.0-8.7 H LEU 116 - QD2 LEU 95 far 0 38 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2201 from aliabs.peaks (8.40, 3.98, 59.14 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.8 2.9=100 H TYR 117 - HA LYS 114 far 2 36 5 - 4.5-6.7 Violated in 0 structures by 0.00 A. Peak 2202 from aliabs.peaks (3.98, 3.98, 59.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 HA LYS 48 + HA LYS 48 OK 55 55 - 100 HA LYS 114 + HA LYS 114 OK 26 26 - 100 Peak 2203 from aliabs.peaks (2.13, 3.98, 59.14 ppm; 3.04 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.6-2.6 3.0=100 HG3 PRO 118 - HA LYS 114 far 0 30 0 - 4.7-7.6 HG2 PRO 118 - HA LYS 114 far 0 24 0 - 5.7-8.0 HB VAL 73 - HA GLU 75 far 0 98 0 - 7.6-7.7 HG2 GLU 81 - HA GLU 75 far 0 76 0 - 7.8-8.4 HG2 GLN 111 - HA LYS 114 far 0 36 0 - 8.2-9.5 HB VAL 53 - HA LYS 114 far 0 37 0 - 8.7-11.1 HG3 PRO 118 - HA LYS 48 far 0 58 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2204 from aliabs.peaks (1.98, 3.98, 59.14 ppm; 3.03 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-2.3 3.0=100 HG3 PRO 52 - HA LYS 48 far 0 47 0 - 6.2-8.5 HB2 GLN 111 - HA LYS 114 far 0 29 0 - 7.6-8.3 HB3 ARG 124 - HA GLU 75 far 0 92 0 - 8.1-9.1 HB3 GLU 90 - HA GLU 75 far 0 68 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2205 from aliabs.peaks (2.20, 3.98, 59.14 ppm; 3.56 A increased from 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.5-3.5 2225=95, 2227/2218=67...(17) HB2 MET 113 - HA LYS 114 far 5 33 15 - 3.9-5.4 HB2 MET 46 - HA LYS 114 far 0 34 0 - 5.9-8.6 HB2 MET 46 - HA LYS 48 far 0 65 0 - 7.4-8.4 HB3 PRO 57 - HA LYS 114 far 0 33 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2206 from aliabs.peaks (2.29, 3.98, 59.14 ppm; 3.32 A): 0 out of 6 assignments used, quality = 0.00: HB3 MET 113 - HA LYS 114 poor 10 27 35 - 3.7-5.6 ! HG3 GLU 75 - HA GLU 75 far 0 100 0 - 4.0-4.2 HG2 GLU 120 - HA GLU 75 far 0 99 0 - 8.5-12.0 HG3 GLU 120 - HA GLU 75 far 0 100 0 - 9.1-10.9 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.2-11.9 HG3 GLU 81 - HA GLU 75 far 0 100 0 - 9.5-10.0 Violated in 20 structures by 0.39 A. Peak 2208 from aliabs.peaks (3.87, 2.13, 28.78 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 GLU 75 OK 100 100 100 100 2.7-3.0 2113=86, 2216/1.8=70...(16) HD2 PRO 118 + HG3 PRO 118 OK 69 69 100 100 2.3-2.7 2.3=100 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 2209 from aliabs.peaks (8.40, 2.13, 28.78 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.3 3.9=100 H TYR 117 - HG3 PRO 118 lone 8 76 95 12 3.5-5.2 10478/3974=10, 9384/2213=2 H LEU 116 - HG3 PRO 118 far 0 44 0 - 5.4-7.4 Violated in 0 structures by 0.00 A. Peak 2210 from aliabs.peaks (3.98, 2.13, 28.78 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.6-2.6 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 58 0 - 4.7-7.6 HA MET 113 - HG3 PRO 118 far 0 61 0 - 6.6-7.8 HA LEU 69 - HB2 GLU 75 far 0 65 0 - 8.1-8.4 HA3 GLY 94 - HB2 GLU 75 far 0 76 0 - 8.1-8.6 HA LYS 48 - HG3 PRO 118 far 0 61 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2211 from aliabs.peaks (2.13, 2.13, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG3 PRO 118 + HG3 PRO 118 OK 64 64 - 100 Peak 2212 from aliabs.peaks (1.98, 2.13, 28.78 ppm; 2.64 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 122 - HG3 PRO 118 far 0 42 0 - 5.7-7.6 HB3 GLU 90 - HB2 GLU 75 far 0 68 0 - 7.6-9.1 QE MET 113 - HG3 PRO 118 far 0 44 0 - 8.4-10.1 HB3 ARG 124 - HB2 GLU 75 far 0 92 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2213 from aliabs.peaks (2.20, 2.13, 28.78 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 46 - HG3 PRO 118 poor 20 71 75 37 3.7-5.3 1084/10689=14, ~11504=12...(8) HB2 MET 113 - HG3 PRO 118 far 0 69 0 - 8.5-10.3 HG2 PRO 129 - HG3 PRO 118 far 0 42 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2214 from aliabs.peaks (2.29, 2.13, 28.78 ppm; 3.01 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 MET 113 - HG3 PRO 118 far 0 59 0 - 7.2-9.7 HG2 GLU 120 - HG3 PRO 118 far 0 74 0 - 7.7-10.6 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 8.0-11.0 HG2 GLU 120 - HB2 GLU 75 far 0 99 0 - 9.0-12.5 HG3 GLU 120 - HG3 PRO 118 far 0 76 0 - 9.3-10.7 HG3 GLU 120 - HB2 GLU 75 far 0 100 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2216 from aliabs.peaks (3.87, 1.98, 28.78 ppm; 4.18 A increased from 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 3.9-4.1 2114=98, 2113/1.8=77...(17) HA MET 68 - HB3 GLU 75 far 0 99 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2217 from aliabs.peaks (8.40, 1.98, 28.78 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2218 from aliabs.peaks (3.98, 1.98, 28.78 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-2.3 3.0=100 HA3 GLY 94 - HB3 GLU 75 far 0 76 0 - 9.0-9.4 HA LEU 69 - HB3 GLU 75 far 0 65 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2219 from aliabs.peaks (2.13, 1.98, 28.78 ppm; 2.61 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HB3 GLU 75 far 0 98 0 - 8.2-8.4 HG2 GLU 81 - HB3 GLU 75 far 0 76 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2220 from aliabs.peaks (1.98, 1.98, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 2221 from aliabs.peaks (2.20, 1.98, 28.78 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2222 from aliabs.peaks (2.29, 1.98, 28.78 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 2224 from aliabs.peaks (8.40, 2.20, 36.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.9-3.4 6797=100, 2231/1.8=94...(15) Violated in 0 structures by 0.00 A. Peak 2225 from aliabs.peaks (3.98, 2.20, 36.56 ppm; 3.67 A increased from 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.5-3.5 2205=100, 2218/2227=70...(17) HA LEU 69 - HG2 GLU 75 far 0 65 0 - 8.0-8.7 HA3 GLY 94 - HG2 GLU 75 far 0 76 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2226 from aliabs.peaks (2.13, 2.20, 36.56 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 LYS 36 - HG2 GLU 28 far 0 22 0 - 6.1-8.7 HG LEU 29 - HG2 GLU 28 far 0 24 0 - 6.6-7.2 HB VAL 73 - HG2 GLU 75 far 0 98 0 - 6.6-7.3 HG2 GLU 81 - HG2 GLU 75 far 0 76 0 - 7.5-8.0 HB3 GLN 25 - HG2 GLU 28 far 0 21 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 2227 from aliabs.peaks (1.98, 2.20, 36.56 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.6-2.9 2221=97, 2222/1.8=66...(16) HB3 GLU 90 - HG2 GLU 75 far 0 68 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 2228 from aliabs.peaks (2.20, 2.20, 36.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 33 33 - 100 Peak 2229 from aliabs.peaks (2.29, 2.20, 36.56 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HG2 GLU 75 far 0 90 0 - 6.0-8.4 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 9.0-9.7 HG2 GLU 120 - HG2 GLU 75 far 0 99 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2231 from aliabs.peaks (8.40, 2.29, 36.56 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.8-3.3 6798=100, 2224/1.8=97...(23) H TYR 117 - HG2 GLU 120 far 0 86 0 - 5.4-7.7 H GLU 75 - HG2 GLU 120 far 0 86 0 - 7.0-10.4 H TYR 117 - HG3 GLU 120 far 0 90 0 - 7.1-8.4 H GLU 75 - HG2 GLU 90 far 0 39 0 - 7.7-11.0 H GLU 75 - HG3 GLU 120 far 0 91 0 - 8.0-9.7 H LEU 116 - HG2 GLU 120 far 0 52 0 - 8.1-9.3 H LEU 116 - HG3 GLU 120 far 0 56 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2232 from aliabs.peaks (3.98, 2.29, 36.56 ppm; 3.11 A): 1 out of 17 assignments used, quality = 0.33: HB3 SER 127 + HG2 GLU 131 OK 33 58 70 81 3.4-5.5 ~9501=21, ~10288=19...(10) ! HA GLU 75 - HG3 GLU 75 far 0 100 0 - 4.0-4.2 HB2 SER 138 - HG3 GLU 142 far 0 63 0 - 4.4-7.6 HA3 GLY 143 - HG3 GLU 142 far 0 58 0 - 5.5-7.6 HB3 SER 138 - HG3 GLU 142 far 0 61 0 - 6.0-9.1 HB3 SER 127 - HG3 GLU 120 far 0 79 0 - 6.6-7.6 HA3 GLY 94 - HG3 GLU 75 far 0 76 0 - 6.6-7.1 HA MET 113 - HG2 GLU 120 far 0 71 0 - 6.8-9.1 HA3 GLY 94 - HG2 GLU 90 far 0 24 0 - 7.1-9.1 HA LEU 69 - HG3 GLU 75 far 0 65 0 - 7.2-7.4 HB3 SER 127 - HG2 GLU 120 far 0 74 0 - 7.2-8.8 HA MET 113 - HG3 GLU 120 far 0 75 0 - 8.3-9.5 HA GLU 75 - HG2 GLU 120 far 0 86 0 - 8.5-12.0 HA LEU 69 - HG2 GLU 120 far 0 50 0 - 8.6-11.5 HB3 SER 138 - HG2 GLU 131 far 0 55 0 - 8.8-11.6 HA GLU 75 - HG3 GLU 120 far 0 91 0 - 9.1-10.9 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.2-11.9 Violated in 20 structures by 0.76 A. Peak 2233 from aliabs.peaks (2.13, 2.29, 36.56 ppm; 3.00 A): 1 out of 19 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.2-2.3 3.0=100 HB VAL 73 - HG2 GLU 120 far 0 82 0 - 4.5-7.8 HB VAL 73 - HG3 GLU 75 far 0 98 0 - 6.2-6.8 HB VAL 73 - HG3 GLU 120 far 0 86 0 - 6.2-8.0 HG2 PRO 118 - HG2 GLU 120 far 0 61 0 - 6.9-10.5 HB3 GLN 133 - HG2 GLU 131 far 0 59 0 - 7.1-8.3 HB2 GLN 133 - HG2 GLU 131 far 0 60 0 - 7.5-9.0 HG3 PRO 118 - HG2 GLU 120 far 0 74 0 - 7.7-10.6 HB VAL 73 - HG2 GLU 90 far 0 36 0 - 8.0-11.5 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.0-11.0 HG2 PRO 118 - HG3 GLU 120 far 0 65 0 - 8.4-10.5 HB2 GLU 75 - HG2 GLU 120 far 0 86 0 - 9.0-12.5 HG2 GLU 81 - HG3 GLU 75 far 0 76 0 - 9.0-9.6 HG2 GLU 81 - HG2 GLU 131 far 0 45 0 - 9.2-11.2 HG3 PRO 118 - HG3 GLU 120 far 0 79 0 - 9.3-10.7 HG2 GLU 81 - HG2 GLU 120 far 0 59 0 - 9.5-12.2 HG2 GLU 81 - HG2 GLU 90 far 0 24 0 - 9.6-11.2 HG2 GLU 81 - HG3 GLU 120 far 0 63 0 - 9.9-11.3 HB2 GLU 75 - HG3 GLU 120 far 0 91 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2234 from aliabs.peaks (1.98, 2.29, 36.56 ppm; 3.30 A): 5 out of 12 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 74 74 100 100 2.2-3.0 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 47 79 100 60 2.0-3.5 4854=21, 9495/9494=20...(12) HB3 ARG 124 + HG2 GLU 120 OK 33 74 90 50 2.7-5.1 9495/9494=16...(9) HB3 GLU 90 + HG2 GLU 90 OK 21 21 100 100 2.8-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 68 0 - 5.4-7.0 HB3 GLU 122 - HG2 GLU 120 far 0 50 0 - 6.3-8.9 HB3 GLU 122 - HG3 GLU 120 far 0 54 0 - 6.7-7.8 QE MET 113 - HG2 GLU 131 far 0 39 0 - 8.4-10.7 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.5-10.8 QE MET 113 - HG2 GLU 120 far 0 52 0 - 8.9-10.9 QE MET 113 - HG3 GLU 120 far 0 56 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2235 from aliabs.peaks (2.20, 2.29, 36.56 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 6.0-8.4 HG2 PRO 129 - HG2 GLU 131 far 0 38 0 - 7.1-10.6 HB3 LYS 86 - HG3 GLU 142 far 0 61 0 - 7.4-11.3 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 8.2-9.2 HG2 PRO 129 - HG2 GLU 120 far 0 50 0 - 8.4-12.1 HG2 PRO 129 - HG3 GLU 120 far 0 54 0 - 8.7-11.0 HG2 GLU 75 - HG2 GLU 120 far 0 86 0 - 9.4-13.4 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2236 from aliabs.peaks (2.29, 2.29, 36.56 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 91 91 - 100 HG2 GLU 120 + HG2 GLU 120 OK 84 84 - 100 HG3 GLU 142 + HG3 GLU 142 OK 64 64 - 100 HG2 GLU 131 + HG2 GLU 131 OK 58 58 - 100 HG2 GLU 90 + HG2 GLU 90 OK 31 31 - 100 Peak 2238 from aliabs.peaks (6.82, 4.16, 54.47 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + HA LYS 76 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2239 from aliabs.peaks (4.16, 4.16, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HA LYS 76 OK 100 100 - 100 Peak 2240 from aliabs.peaks (1.48, 4.16, 54.47 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 HG LEU 126 - HA LYS 76 far 0 95 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2241 from aliabs.peaks (1.86, 4.16, 54.47 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LYS 85 - HA LYS 76 far 0 99 0 - 6.9-8.4 HB3 LEU 126 - HA LYS 76 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2242 from aliabs.peaks (1.17, 4.16, 54.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.1-3.4 2274=100, 1.8/2285=73...(25) HB2 LEU 72 - HA LYS 76 far 0 90 0 - 6.3-6.9 QD1 LEU 69 - HA LYS 76 far 0 93 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2243 from aliabs.peaks (1.53, 4.16, 54.47 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.6-3.9 1.8/2242=69, 2285=68...(24) HD2 LYS 76 + HA LYS 76 OK 97 97 100 100 1.9-2.7 2296=95, 1.8/2245=65...(27) HG3 LYS 85 - HA LYS 76 far 0 100 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 2244 from aliabs.peaks (1.54, 4.16, 54.47 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 76 + HA LYS 76 OK 100 100 100 100 1.9-2.7 2296=100, 1.8/2245=65...(27) HG3 LYS 76 + HA LYS 76 OK 97 97 100 100 3.6-3.9 1.8/2242=69, 2285=63...(24) HD2 LYS 85 - HA LYS 76 far 0 78 0 - 4.5-5.8 HG3 LYS 85 - HA LYS 76 far 0 92 0 - 5.9-6.7 HB2 LEU 126 - HA LYS 76 far 0 73 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2245 from aliabs.peaks (1.36, 4.16, 54.47 ppm; 3.76 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.0-3.6 2307=100, 1.8/2296=87...(25) HG2 LYS 85 - HA LYS 76 far 0 71 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 2246 from aliabs.peaks (2.75, 4.16, 54.47 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 4.2-5.0 3.0/2296=94, 3.0/2245=88...(25) HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.9-4.9 3.0/2296=94, 3.0/2245=88...(25) Violated in 0 structures by 0.00 A. Peak 2247 from aliabs.peaks (2.76, 4.16, 54.47 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.9-4.9 3.0/2296=94, 3.0/2245=88...(25) HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 4.2-5.0 3.0/2296=94, 3.0/2245=88...(25) Violated in 0 structures by 0.00 A. Peak 2248 from aliabs.peaks (7.36, 4.16, 54.47 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA LYS 76 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from aliabs.peaks (3.20, 1.48, 31.66 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HB2 LYS 76 OK 100 100 100 100 4.6-5.1 2164=100, 8583/8655=88...(16) Violated in 0 structures by 0.00 A. Peak 2251 from aliabs.peaks (4.16, 1.48, 31.66 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 2252 from aliabs.peaks (1.48, 1.48, 31.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HB2 LYS 76 OK 100 100 - 100 Peak 2253 from aliabs.peaks (1.86, 1.48, 31.66 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB2 LYS 76 far 0 99 0 - 5.3-6.6 HB3 LEU 126 - HB2 LYS 76 far 0 100 0 - 9.2-10.0 HG LEU 69 - HB2 LYS 76 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2254 from aliabs.peaks (1.17, 1.48, 31.66 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 72 - HB2 LYS 76 far 0 90 0 - 6.0-6.6 QD1 LEU 69 - HB2 LYS 76 far 0 93 0 - 8.6-9.4 QG2 THR 92 - HB2 LYS 76 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2255 from aliabs.peaks (1.53, 1.48, 31.66 ppm; 3.94 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 97 97 100 100 2.8-3.6 3.5=100 HG3 LYS 85 + HB2 LYS 76 OK 66 100 95 70 3.9-4.7 10049/11145=22...(23) QB ALA 135 - HB2 LYS 76 far 0 100 0 - 8.9-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 90 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2256 from aliabs.peaks (1.54, 1.48, 31.66 ppm; 3.94 A): 4 out of 7 assignments used, quality = 1.00: * HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.8-3.6 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 97 97 100 100 2.3-2.6 3.0=100 HG3 LYS 85 + HB2 LYS 76 OK 59 92 95 67 3.9-4.7 10049/11145=19...(23) HD2 LYS 85 + HB2 LYS 76 OK 34 78 85 51 3.3-4.9 10051/11145=14...(19) HB2 LEU 126 - HB2 LYS 76 far 0 73 0 - 8.4-9.5 QB ALA 135 - HB2 LYS 76 far 0 99 0 - 8.9-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2257 from aliabs.peaks (1.36, 1.48, 31.66 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 HG2 LYS 85 - HB2 LYS 76 far 0 71 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 2258 from aliabs.peaks (2.75, 1.48, 31.66 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.3-4.5 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-4.8 5.1=100 Violated in 0 structures by 0.00 A. Peak 2259 from aliabs.peaks (2.76, 1.48, 31.66 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-4.8 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.3-4.5 5.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from aliabs.peaks (3.20, 1.86, 31.66 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.0-3.7 2164/1.8=100...(18) HG3 MET 46 + HB3 LYS 48 OK 22 57 70 56 6.5-7.6 8197/4.3=29...(4) HA LEU 39 - HB2 LYS 36 far 0 48 0 - 8.0-8.6 HG3 MET 46 - HB2 LYS 48 far 0 75 0 - 8.1-8.9 HD3 ARG 124 - HB3 LYS 76 far 0 78 0 - 9.3-11.5 HA VAL 73 - HB3 LYS 85 far 0 91 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2263 from aliabs.peaks (4.16, 1.86, 31.66 ppm; 4.30 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 SER 44 - HB3 LYS 48 far 0 66 0 - 5.3-7.3 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 6.5-7.3 HA LYS 76 - HB3 LYS 85 far 0 91 0 - 6.9-8.4 HB3 SER 44 - HB2 LYS 48 far 0 85 0 - 7.0-8.8 HA PHE 38 - HB2 LYS 36 far 0 42 0 - 8.0-8.7 HB2 SER 44 - HB2 LYS 48 far 0 84 0 - 8.2-8.9 HA LEU 126 - HB3 LYS 76 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2264 from aliabs.peaks (1.48, 1.86, 31.66 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 86 - HB3 LYS 85 far 0 83 0 - 4.9-7.1 HB2 LYS 76 - HB3 LYS 85 far 0 91 0 - 5.3-6.6 HB3 LEU 29 - HB2 LYS 36 far 0 46 0 - 7.6-9.6 HG LEU 126 - HB3 LYS 76 far 0 95 0 - 9.2-9.6 HG3 LYS 86 - HB3 LYS 76 far 0 96 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2265 from aliabs.peaks (1.86, 1.86, 31.66 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HB3 LYS 76 OK 100 100 - 100 HB3 LYS 85 + HB3 LYS 85 OK 88 88 - 100 HB2 LYS 48 + HB2 LYS 48 OK 80 80 - 100 HB3 LYS 48 + HB3 LYS 48 OK 54 54 - 100 HB2 LYS 93 + HB2 LYS 93 OK 41 41 - 100 HB2 LYS 36 + HB2 LYS 36 OK 39 39 - 100 Peak 2266 from aliabs.peaks (1.17, 1.86, 31.66 ppm; 4.19 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LEU 72 - HB3 LYS 76 far 0 90 0 - 5.0-6.0 QG2 THR 92 - HB2 LYS 93 far 0 49 0 - 6.3-6.5 HB2 LEU 72 - HB2 LYS 93 far 0 41 0 - 6.6-6.9 QD1 LEU 69 - HB2 LYS 93 far 0 43 0 - 7.4-7.6 QD1 LEU 69 - HB3 LYS 76 far 0 93 0 - 7.7-8.6 HG2 LYS 76 - HB3 LYS 85 far 0 91 0 - 8.1-9.3 HG2 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.6-9.6 QG2 THR 92 - HB3 LYS 76 far 0 99 0 - 9.2-9.9 HB3 LEU 108 - HB3 LYS 76 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2267 from aliabs.peaks (1.53, 1.86, 31.66 ppm; 3.95 A): 4 out of 15 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.5 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 97 97 100 100 3.5-3.9 3.5=100 HG3 LYS 85 + HB3 LYS 85 OK 90 90 100 100 2.9-3.0 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 49 49 100 100 2.8-3.0 2.9=100 HG3 LYS 85 - HB3 LYS 76 far 0 100 0 - 4.6-5.5 HG2 LYS 34 - HB2 LYS 36 far 0 27 0 - 6.5-8.6 HG3 LYS 76 - HB3 LYS 85 far 0 91 0 - 6.7-7.9 HB2 LEU 29 - HB2 LYS 36 far 0 48 0 - 7.3-10.6 HD2 LYS 76 - HB3 LYS 85 far 0 84 0 - 7.6-9.2 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 7.7-8.2 HB3 LEU 79 - HB3 LYS 76 far 0 90 0 - 8.3-8.7 HG3 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.5-9.5 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 8.6-9.1 HD2 LYS 76 - HB2 LYS 93 far 0 46 0 - 8.9-9.5 HG2 ARG 109 - HB3 LYS 76 far 0 60 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2268 from aliabs.peaks (1.54, 1.86, 31.66 ppm; 3.99 A): 5 out of 17 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-3.9 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 97 97 100 100 2.3-2.5 3.0=100 HG3 LYS 85 + HB3 LYS 85 OK 79 79 100 100 2.9-3.0 3.0=100 HD2 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.5-3.7 3.6=100 HG2 LYS 93 + HB2 LYS 93 OK 51 51 100 100 2.8-3.0 2.9=100 HD2 LYS 85 - HB3 LYS 76 far 0 78 0 - 4.6-5.5 HG3 LYS 85 - HB3 LYS 76 far 0 92 0 - 4.6-5.5 HG3 LYS 76 - HB3 LYS 85 far 0 84 0 - 6.7-7.9 HB2 LEU 29 - HB2 LYS 36 far 0 45 0 - 7.3-10.6 HB2 LEU 126 - HB3 LYS 76 far 0 73 0 - 7.3-8.5 HD2 LYS 76 - HB3 LYS 85 far 0 91 0 - 7.6-9.2 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 7.7-8.2 HB3 LEU 79 - HB3 LYS 76 far 0 100 0 - 8.3-8.7 HG3 LYS 76 - HB2 LYS 93 far 0 46 0 - 8.5-9.5 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 8.6-9.1 HD2 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.9-9.5 HG2 ARG 109 - HB3 LYS 76 far 0 87 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2269 from aliabs.peaks (1.36, 1.86, 31.66 ppm; 4.95 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HG2 LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.5-2.8 3.0=100 HB3 ARG 49 + HB2 LYS 48 OK 40 84 50 95 5.1-6.6 6465/4.3=70...(17) HB3 ARG 49 + HB3 LYS 48 OK 28 66 45 94 5.2-6.8 6465/4.3=70...(15) HB3 LEU 39 - HB2 LYS 36 far 2 39 5 - 5.5-7.7 HG2 LYS 85 - HB3 LYS 76 far 0 71 0 - 6.3-7.1 HD3 LYS 76 - HB3 LYS 85 far 0 91 0 - 6.4-9.5 HD3 LYS 76 - HB2 LYS 93 far 0 51 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 2270 from aliabs.peaks (2.75, 1.86, 31.66 ppm; 6.80 A): 6 out of 13 assignments used, quality = 1.00: * HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 4.3-5.4 5.1=100 HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.7-5.5 5.1=100 HB3 ASP 40 + HB2 LYS 36 OK 48 48 100 100 4.8-7.1 ~10283=96, ~10383=90...(10) HB2 PHE 38 + HB2 LYS 36 OK 39 45 95 92 6.7-7.4 ~11207=62, ~6236=51...(4) HE3 LYS 76 + HB3 LYS 85 OK 37 89 50 82 6.0-9.3 8864/3.0=42, ~8864=27...(10) HE2 LYS 76 + HB3 LYS 85 OK 28 91 40 78 6.9-9.6 ~8864=35, 8864/3.0=33...(8) HE3 LYS 76 - HB2 LYS 93 poor 13 50 25 - 7.0-9.3 HE2 LYS 76 - HB2 LYS 93 lone 4 51 50 15 6.5-7.9 11059/11056=11, 2320=2 HB2 ASN 96 - HB2 LYS 93 far 0 45 0 - 8.1-8.8 HB2 ASP 41 - HB2 LYS 36 far 0 39 0 - 8.4-11.0 HB3 PHE 43 - HB3 LYS 48 far 0 61 0 - 9.1-9.8 HB3 TYR 119 - HB3 LYS 48 far 0 40 0 - 9.9-12.4 HB2 ASP 41 - HB3 LYS 48 far 0 54 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2271 from aliabs.peaks (2.76, 1.86, 31.66 ppm; 6.80 A): 6 out of 13 assignments used, quality = 1.00: * HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.7-5.5 5.1=100 HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 4.3-5.4 5.1=100 HB3 ASP 40 + HB2 LYS 36 OK 46 46 100 100 4.8-7.1 ~10283=96, ~10383=90...(10) HB2 PHE 38 + HB2 LYS 36 OK 41 48 95 92 6.7-7.4 ~11207=62, ~6236=51...(4) HE3 LYS 76 + HB3 LYS 85 OK 37 91 50 81 6.0-9.3 8864/3.0=42, ~8864=27...(10) HE2 LYS 76 + HB3 LYS 85 OK 28 89 40 78 6.9-9.6 ~8864=35, 8864/3.0=33...(8) HE3 LYS 76 - HB2 LYS 93 poor 13 51 25 - 7.0-9.3 HE2 LYS 76 - HB2 LYS 93 lone 4 50 50 16 6.5-7.9 11059/11056=11, 2320=2 HB2 ASN 96 - HB2 LYS 93 far 0 40 0 - 8.1-8.8 HB2 ASP 41 - HB2 LYS 36 far 0 44 0 - 8.4-11.0 HB3 PHE 43 - HB3 LYS 48 far 0 54 0 - 9.1-9.8 HB3 TYR 119 - HB3 LYS 48 far 0 48 0 - 9.9-12.4 HB2 ASP 41 - HB3 LYS 48 far 0 61 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2274 from aliabs.peaks (4.16, 1.17, 24.61 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.1-3.4 2242=100, 2285/1.8=74...(24) Violated in 0 structures by 0.00 A. Peak 2275 from aliabs.peaks (1.48, 1.17, 24.61 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2276 from aliabs.peaks (1.86, 1.17, 24.61 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LYS 85 - HG2 LYS 76 far 0 99 0 - 8.1-9.3 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.2-8.9 HB2 LYS 93 - HG2 LYS 76 far 0 90 0 - 8.6-9.6 HB3 LEU 126 - HG2 LYS 76 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2277 from aliabs.peaks (1.17, 1.17, 24.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 76 + HG2 LYS 76 OK 100 100 - 100 Peak 2278 from aliabs.peaks (1.53, 1.17, 24.61 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 96 97 100 100 2.3-2.7 3.0=95, 2296/2242=32...(30) HG3 LYS 85 - HG2 LYS 76 far 0 100 0 - 6.7-7.3 HB3 LEU 79 - HG2 LYS 76 far 0 90 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2279 from aliabs.peaks (1.54, 1.17, 24.61 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 LYS 76 + HG2 LYS 76 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 LYS 85 - HG2 LYS 76 far 0 78 0 - 6.3-7.7 HG3 LYS 85 - HG2 LYS 76 far 0 92 0 - 6.7-7.3 HB2 LEU 126 - HG2 LYS 76 far 0 73 0 - 8.8-10.2 HB3 LEU 79 - HG2 LYS 76 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2280 from aliabs.peaks (1.36, 1.17, 24.61 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 - HG2 LYS 76 far 0 71 0 - 8.4-9.0 HB2 LEU 69 - HG2 LYS 76 far 0 76 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2281 from aliabs.peaks (2.75, 1.17, 24.61 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.6-4.1 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2282 from aliabs.peaks (2.76, 1.17, 24.61 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-4.0 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.6-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 2285 from aliabs.peaks (4.16, 1.53, 24.61 ppm; 3.99 A increased from 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.6-3.9 4.1=93, 2242/1.8=86...(24) Violated in 0 structures by 0.00 A. Peak 2286 from aliabs.peaks (1.48, 1.53, 24.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 LYS 86 - HG3 LYS 76 far 0 96 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2287 from aliabs.peaks (1.86, 1.53, 24.61 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 85 85 100 100 2.8-3.0 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 99 0 - 6.7-7.9 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.5-9.0 HB2 LYS 93 - HG3 LYS 76 far 0 90 0 - 8.5-9.5 HB3 LEU 126 - HG3 LYS 76 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2288 from aliabs.peaks (1.17, 1.53, 24.61 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 72 - HG3 LYS 76 far 0 90 0 - 4.0-4.4 QG2 THR 92 - HG2 LYS 93 far 0 94 0 - 6.7-7.2 QD1 LEU 69 - HG3 LYS 76 far 0 93 0 - 7.2-7.5 QG2 THR 92 - HG3 LYS 76 far 0 99 0 - 7.8-8.2 QD1 LEU 69 - HG2 LYS 93 far 0 88 0 - 8.8-9.0 HB3 LEU 108 - HG3 LYS 76 far 0 68 0 - 8.9-9.6 HB2 LEU 72 - HG2 LYS 93 far 0 85 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2289 from aliabs.peaks (1.53, 1.53, 24.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Peak 2290 from aliabs.peaks (1.54, 1.53, 24.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 76 + HG3 LYS 76 OK 97 97 - 100 HG2 LYS 93 + HG2 LYS 93 OK 96 96 - 100 Reference assignment not found: HD2 LYS 76 - HG3 LYS 76 Peak 2291 from aliabs.peaks (1.36, 1.53, 24.61 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.5-2.7 3.0=100 HG2 LYS 85 - HG3 LYS 76 far 0 71 0 - 7.2-7.9 QB ALA 60 - HG2 LYS 93 far 0 75 0 - 9.0-9.4 HD3 LYS 76 - HG2 LYS 93 far 0 97 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2292 from aliabs.peaks (2.75, 1.53, 24.61 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-3.7 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 90 0 - 6.9-8.4 HE2 LYS 76 - HG2 LYS 93 far 0 97 0 - 9.3-10.4 HE3 LYS 76 - HG2 LYS 93 far 0 96 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2293 from aliabs.peaks (2.76, 1.53, 24.61 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-3.7 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 83 0 - 6.9-8.4 HE2 LYS 76 - HG2 LYS 93 far 0 96 0 - 9.3-10.4 HE3 LYS 76 - HG2 LYS 93 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2296 from aliabs.peaks (4.16, 1.54, 27.63 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.9-2.7 2245/1.8=63, 2244=51...(27) Violated in 0 structures by 0.00 A. Peak 2297 from aliabs.peaks (1.48, 1.54, 27.63 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.8-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2298 from aliabs.peaks (1.86, 1.54, 27.63 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.5-3.9 3.5=100 HB3 LYS 85 - HD2 LYS 76 far 0 99 0 - 7.6-9.2 HB2 LYS 93 - HD2 LYS 76 far 0 90 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2299 from aliabs.peaks (1.17, 1.54, 27.63 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 LEU 72 - HD2 LYS 76 far 0 90 0 - 4.8-5.4 QD1 LEU 69 - HD2 LYS 76 far 0 93 0 - 8.7-9.2 QG2 THR 92 - HD2 LYS 76 far 0 99 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2300 from aliabs.peaks (1.53, 1.54, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HD2 LYS 76 + HD2 LYS 76 OK 97 97 - 100 Reference assignment not found: HG3 LYS 76 - HD2 LYS 76 Peak 2301 from aliabs.peaks (1.54, 1.54, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 Peak 2302 from aliabs.peaks (1.36, 1.54, 27.63 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 85 - HD2 LYS 76 far 0 71 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2303 from aliabs.peaks (2.75, 1.54, 27.63 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2304 from aliabs.peaks (2.76, 1.54, 27.63 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2307 from aliabs.peaks (4.16, 1.36, 27.63 ppm; 3.74 A increased from 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.0-3.6 2245=100, 2296/1.8=87...(25) Violated in 0 structures by 0.00 A. Peak 2308 from aliabs.peaks (1.48, 1.36, 27.63 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2309 from aliabs.peaks (1.86, 1.36, 27.63 ppm; 4.38 A increased from 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 0 99 0 - 6.4-9.5 HB2 LYS 93 - HD3 LYS 76 far 0 90 0 - 7.4-9.7 HG LEU 69 - HD3 LYS 76 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2310 from aliabs.peaks (1.17, 1.36, 27.63 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 72 - HD3 LYS 76 poor 19 90 40 52 3.7-6.0 8537/8666=19, ~2106=8...(13) QD1 LEU 69 - HD3 LYS 76 far 0 93 0 - 7.8-9.5 QG2 THR 92 - HD3 LYS 76 far 0 99 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2311 from aliabs.peaks (1.53, 1.36, 27.63 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.5-2.7 3.0=96, 2285/2245=26...(18) HD2 LYS 76 + HD3 LYS 76 OK 97 97 100 100 1.8-1.8 1.8=100 HG3 LYS 85 - HD3 LYS 76 far 0 100 0 - 5.5-8.2 HG2 LYS 93 - HD3 LYS 76 far 0 99 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2312 from aliabs.peaks (1.54, 1.36, 27.63 ppm; 2.61 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HD3 LYS 76 OK 90 97 100 93 2.5-2.7 3.0=68, 4.1/2245=19...(18) HD2 LYS 85 - HD3 LYS 76 far 0 78 0 - 4.8-8.6 HG3 LYS 85 - HD3 LYS 76 far 0 92 0 - 5.5-8.2 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2313 from aliabs.peaks (1.36, 1.36, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 76 + HD3 LYS 76 OK 100 100 - 100 Peak 2314 from aliabs.peaks (2.75, 1.36, 27.63 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2315 from aliabs.peaks (2.76, 1.36, 27.63 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2318 from aliabs.peaks (4.16, 2.75, 41.80 ppm; 5.12 A): 4 out of 5 assignments used, quality = 1.00: * HA LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.2-5.0 2296/3.0=96, 2245/3.0=90...(25) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.9-4.9 2296/3.0=96, 2245/3.0=90...(25) HB2 SER 44 + HB2 ASP 41 OK 71 72 100 98 4.4-5.4 896/3.0=42, 10730/3.8=40...(17) HA PHE 38 + HB2 ASP 41 OK 60 64 100 93 3.2-4.9 795/3.8=64, 796=50...(5) HB3 SER 44 - HB2 ASP 41 far 0 73 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 2319 from aliabs.peaks (1.48, 2.75, 41.80 ppm; 4.03 A): 4 out of 9 assignments used, quality = 1.00: * HB2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.3-4.5 5.1=50, ~2296=31...(39) HD3 LYS 114 + HE2 LYS 114 OK 85 85 100 100 2.3-3.0 3.0=100 HB2 LYS 76 + HE3 LYS 76 OK 79 99 80 100 2.3-4.8 5.1=50, ~2296=31...(39) HB3 LYS 114 + HE2 LYS 114 OK 72 72 100 100 1.9-3.3 1.8/3811=66, 4.9=56...(21) HB3 LYS 123 - HB2 ASP 41 far 0 44 0 - 9.0-11.3 HG3 LYS 86 - HE3 LYS 76 far 0 93 0 - 9.4-12.6 HB3 LEU 66 - HE2 LYS 114 far 0 94 0 - 9.7-12.5 HB3 LEU 66 - HB2 ASP 41 far 0 69 0 - 9.7-11.4 HG3 LYS 86 - HE2 LYS 76 far 0 96 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2320 from aliabs.peaks (1.86, 2.75, 41.80 ppm; 5.22 A increased from 4.64 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.3-5.4 5.1=100 HB3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.7-5.5 5.1=100 HB3 LYS 85 - HE3 LYS 76 far 0 97 0 - 6.0-9.3 HB2 LYS 93 - HE2 LYS 76 far 0 90 0 - 6.5-7.9 HB3 LYS 85 - HE2 LYS 76 far 0 99 0 - 6.9-9.6 HB2 LYS 93 - HE3 LYS 76 far 0 87 0 - 7.0-9.3 HB2 LYS 36 - HB2 ASP 41 far 0 60 0 - 8.4-11.0 HG LEU 69 - HE3 LYS 76 far 0 99 0 - 9.1-11.7 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 9.4-11.5 HG LEU 69 - HE2 LYS 114 far 0 97 0 - 9.5-13.6 HB3 LYS 48 - HB2 ASP 41 far 0 60 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2321 from aliabs.peaks (1.17, 2.75, 41.80 ppm; 4.07 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.6-4.1 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.8-4.0 3.9=100 HB2 LEU 72 - HE2 LYS 76 poor 18 90 30 66 3.4-5.8 8537/8983=23...(10) HB2 LEU 72 - HE3 LYS 76 far 4 87 5 - 3.1-6.3 QD1 LEU 69 - HE3 LYS 76 far 0 91 0 - 7.2-9.6 QD1 LEU 69 - HE2 LYS 76 far 0 93 0 - 7.4-9.2 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 7.8-9.6 QG2 THR 92 - HE2 LYS 76 far 0 99 0 - 7.9-9.4 HG LEU 64 - HE2 LYS 114 far 0 85 0 - 8.4-12.4 QD1 LEU 69 - HE2 LYS 114 far 0 88 0 - 8.8-12.5 HB3 LEU 108 - HE2 LYS 114 far 0 63 0 - 9.1-13.9 HG12 ILE 56 - HE2 LYS 114 far 0 75 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2322 from aliabs.peaks (1.53, 2.75, 41.80 ppm; 3.81 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 76 + HE2 LYS 76 OK 99 100 100 99 2.1-3.6 3.9=91, 2312/3.0=39...(14) HG3 LYS 76 + HE3 LYS 76 OK 98 99 100 99 2.2-3.7 3.9=91, 2312/3.0=39...(14) HD2 LYS 76 + HE2 LYS 76 OK 97 97 100 100 2.5-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 94 94 100 100 2.3-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 far 0 98 0 - 5.8-8.3 HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 100 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 63 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 68 0 - 7.9-12.4 HG2 ARG 109 - HE2 LYS 114 far 0 55 0 - 9.1-12.8 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 9.3-10.4 HB2 LYS 123 - HB2 ASP 41 far 0 55 0 - 9.5-11.6 HG2 LYS 93 - HE3 LYS 76 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2323 from aliabs.peaks (1.54, 2.75, 41.80 ppm; 3.76 A): 4 out of 14 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 96 97 100 99 2.1-3.6 3.9=88, 2312/3.0=38...(14) HG3 LYS 76 + HE3 LYS 76 OK 93 94 100 99 2.2-3.7 3.9=88, 2312/3.0=38...(14) HD2 LYS 85 - HE3 LYS 76 far 0 75 0 - 4.8-7.7 HG3 LYS 85 - HE3 LYS 76 far 0 89 0 - 5.8-8.3 HD2 LYS 85 - HE2 LYS 76 far 0 78 0 - 6.2-8.1 HG3 PRO 57 - HE2 LYS 114 far 0 65 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 92 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 86 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 89 0 - 7.9-12.4 HG2 ARG 109 - HE2 LYS 114 far 0 81 0 - 9.1-12.8 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 9.3-10.4 HG2 LYS 93 - HE3 LYS 76 far 0 98 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2324 from aliabs.peaks (1.36, 2.75, 41.80 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LEU 39 - HB2 ASP 41 far 0 60 0 - 6.6-8.6 HG2 LYS 85 - HE3 LYS 76 far 0 68 0 - 7.3-9.8 HB2 ARG 109 - HE2 LYS 114 far 0 55 0 - 7.4-13.4 HG2 LYS 85 - HE2 LYS 76 far 0 71 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 2325 from aliabs.peaks (2.75, 2.75, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 98 98 - 100 HE2 LYS 114 + HE2 LYS 114 OK 95 95 - 100 HB2 ASP 41 + HB2 ASP 41 OK 60 60 - 100 Peak 2326 from aliabs.peaks (2.76, 2.75, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 67 67 - 100 Reference assignment not found: HE3 LYS 76 - HE2 LYS 76 Peak 2329 from aliabs.peaks (4.16, 2.76, 41.80 ppm; 4.78 A): 4 out of 5 assignments used, quality = 1.00: * HA LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.9-4.9 2296/3.0=91, 2245/3.0=84...(25) HA LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.2-5.0 2296/3.0=91, 2245/3.0=84...(25) HB2 SER 44 + HB2 ASP 41 OK 77 88 90 97 4.4-5.4 895/3.0=39, 10730/3.8=35...(17) HA PHE 38 + HB2 ASP 41 OK 73 80 100 91 3.2-4.9 795/3.8=58, 796=55...(5) HB3 SER 44 - HB2 ASP 41 far 0 89 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 2330 from aliabs.peaks (1.48, 2.76, 41.80 ppm; 4.10 A): 4 out of 9 assignments used, quality = 1.00: HB2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.3-4.5 5.1=53, ~2296=32...(39) HD3 LYS 114 + HE2 LYS 114 OK 90 90 100 100 2.3-3.0 3.0=100 * HB2 LYS 76 + HE3 LYS 76 OK 85 100 85 100 2.3-4.8 5.1=53, ~2296=32...(39) HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 1.9-3.3 1.8/3811=71, 4.9=59...(21) HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 9.0-11.3 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 9.4-12.6 HB3 LEU 66 - HE2 LYS 114 far 0 98 0 - 9.7-12.5 HB3 LEU 66 - HB2 ASP 41 far 0 85 0 - 9.7-11.4 HG3 LYS 86 - HE2 LYS 76 far 0 93 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2331 from aliabs.peaks (1.86, 2.76, 41.80 ppm; 5.20 A increased from 4.62 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.7-5.5 5.1=100 HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.3-5.4 5.1=100 HB3 LYS 85 - HE3 LYS 76 far 0 99 0 - 6.0-9.3 HB2 LYS 93 - HE2 LYS 76 far 0 87 0 - 6.5-7.9 HB3 LYS 85 - HE2 LYS 76 far 0 97 0 - 6.9-9.6 HB2 LYS 93 - HE3 LYS 76 far 0 90 0 - 7.0-9.3 HB2 LYS 36 - HB2 ASP 41 far 0 76 0 - 8.4-11.0 HG LEU 69 - HE3 LYS 76 far 0 100 0 - 9.1-11.7 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 9.4-11.5 HG LEU 69 - HE2 LYS 114 far 0 100 0 - 9.5-13.6 HB3 LYS 48 - HB2 ASP 41 far 0 76 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2332 from aliabs.peaks (1.17, 2.76, 41.80 ppm; 3.87 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.8-4.0 3.9=96, 2278/3.0=40...(32) HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.6-4.1 3.9=96, 2278/3.0=40...(32) HB2 LEU 72 - HE2 LYS 76 poor 13 87 25 61 3.4-5.8 8537/8983=20...(10) HB2 LEU 72 - HE3 LYS 76 far 5 90 5 - 3.1-6.3 QD1 LEU 69 - HE3 LYS 76 far 0 93 0 - 7.2-9.6 QD1 LEU 69 - HE2 LYS 76 far 0 91 0 - 7.4-9.2 QG2 THR 92 - HE3 LYS 76 far 0 99 0 - 7.8-9.6 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 7.9-9.4 HG LEU 64 - HE2 LYS 114 far 0 90 0 - 8.4-12.4 QD1 LEU 69 - HE2 LYS 114 far 0 93 0 - 8.8-12.5 HB3 LEU 108 - HE2 LYS 114 far 0 68 0 - 9.1-13.9 HG12 ILE 56 - HE2 LYS 114 far 0 80 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2333 from aliabs.peaks (1.53, 2.76, 41.80 ppm; 3.67 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 99 2.2-3.7 3.9=81, 2312/3.0=37...(14) HG3 LYS 76 + HE2 LYS 76 OK 97 99 100 99 2.1-3.6 3.9=81, 2312/3.0=37...(14) HD2 LYS 76 + HE3 LYS 76 OK 97 97 100 100 2.3-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 94 94 100 100 2.5-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 far 0 100 0 - 5.8-8.3 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 98 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 68 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 73 0 - 7.9-12.4 HG2 ARG 109 - HE2 LYS 114 far 0 60 0 - 9.1-12.8 HG2 LYS 93 - HE2 LYS 76 far 0 97 0 - 9.3-10.4 HB2 LYS 123 - HB2 ASP 41 far 0 70 0 - 9.5-11.6 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2334 from aliabs.peaks (1.54, 2.76, 41.80 ppm; 3.63 A): 4 out of 14 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 95 97 100 98 2.2-3.7 3.9=78, 2312/3.0=36...(14) HG3 LYS 76 + HE2 LYS 76 OK 92 94 100 98 2.1-3.6 3.9=78, 2312/3.0=36...(14) HD2 LYS 85 - HE3 LYS 76 far 0 78 0 - 4.8-7.7 HG3 LYS 85 - HE3 LYS 76 far 0 92 0 - 5.8-8.3 HD2 LYS 85 - HE2 LYS 76 far 0 75 0 - 6.2-8.1 HG3 PRO 57 - HE2 LYS 114 far 0 70 0 - 6.5-10.4 HG3 LYS 85 - HE2 LYS 76 far 0 89 0 - 6.5-8.4 HG2 ARG 55 - HE2 LYS 114 far 0 91 0 - 7.1-12.3 HG3 ARG 55 - HE2 LYS 114 far 0 94 0 - 7.9-12.4 HG2 ARG 109 - HE2 LYS 114 far 0 86 0 - 9.1-12.8 HG2 LYS 93 - HE2 LYS 76 far 0 98 0 - 9.3-10.4 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2335 from aliabs.peaks (1.36, 2.76, 41.80 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 LEU 39 - HB2 ASP 41 far 0 76 0 - 6.6-8.6 HG2 LYS 85 - HE3 LYS 76 far 0 71 0 - 7.3-9.8 HB2 ARG 109 - HE2 LYS 114 far 0 60 0 - 7.4-13.4 HG2 LYS 85 - HE2 LYS 76 far 0 68 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 2336 from aliabs.peaks (2.75, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 99 99 - 100 HB2 ASP 41 + HB2 ASP 41 OK 76 76 - 100 Reference assignment not found: HE2 LYS 76 - HE3 LYS 76 Peak 2337 from aliabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 98 98 - 100 HB2 ASP 41 + HB2 ASP 41 OK 83 83 - 100 Peak 2340 from aliabs.peaks (3.52, 3.52, 44.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA2 GLY 77 OK 100 100 - 100 Peak 2341 from aliabs.peaks (4.37, 3.52, 44.28 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 70 - HA2 GLY 77 far 0 73 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 2344 from aliabs.peaks (3.52, 4.37, 44.28 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA3 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2345 from aliabs.peaks (4.37, 4.37, 44.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA3 GLY 77 OK 100 100 - 100 Peak 2348 from aliabs.peaks (3.08, 3.08, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA2 GLY 78 OK 100 100 - 100 Peak 2349 from aliabs.peaks (4.28, 3.08, 43.05 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA2 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2351 from aliabs.peaks (8.34, 4.28, 43.05 ppm; 6.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 78 + HA3 GLY 78 OK 100 100 100 100 2.4-2.4 3.0=100 H VAL 71 - HA3 GLY 78 far 0 83 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 2352 from aliabs.peaks (3.08, 4.28, 43.05 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA3 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2353 from aliabs.peaks (4.28, 4.28, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA3 GLY 78 OK 100 100 - 100 Peak 2356 from aliabs.peaks (3.14, 3.14, 58.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HA LEU 79 OK 100 100 - 100 Peak 2357 from aliabs.peaks (1.59, 3.14, 58.71 ppm; 4.96 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 ARG 109 - HA LEU 79 far 0 89 0 - 6.0-8.0 HB2 LEU 87 - HA LEU 79 far 0 71 0 - 7.1-10.2 HB2 LEU 126 - HA LEU 79 far 0 65 0 - 7.4-8.6 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 8.7-9.5 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 9.1-10.7 HG LEU 108 - HA LEU 79 far 0 96 0 - 9.2-10.4 HG3 ARG 124 - HA LEU 79 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2358 from aliabs.peaks (1.55, 3.14, 58.71 ppm; 5.21 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 109 + HA LEU 79 OK 44 95 55 84 5.0-6.5 2400/4.0=34, 2392/3.8=33...(16) HG3 ARG 109 - HA LEU 79 far 0 60 0 - 6.0-8.0 QB ALA 135 - HA LEU 79 far 0 97 0 - 6.3-6.6 HG3 LYS 76 - HA LEU 79 far 0 90 0 - 6.8-7.8 HB2 LEU 126 - HA LEU 79 far 0 85 0 - 7.4-8.6 HG3 LYS 85 - HA LEU 79 far 0 83 0 - 7.4-8.2 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 8.7-9.5 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 9.1-10.7 HD2 LYS 76 - HA LEU 79 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2359 from aliabs.peaks (1.31, 3.14, 58.71 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.3-3.4 3.7=100 HG12 ILE 83 + HA LEU 79 OK 72 95 80 95 5.2-5.8 2401/4.0=36...(13) HG LEU 87 - HA LEU 79 far 0 100 0 - 8.4-8.7 HG2 LYS 85 - HA LEU 79 far 0 68 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 2360 from aliabs.peaks (0.64, 3.14, 58.71 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 3.7-4.0 3.8=100 QD1 LEU 126 - HA LEU 79 far 0 97 0 - 5.1-5.5 QD2 LEU 64 - HA LEU 79 far 0 89 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2361 from aliabs.peaks (0.80, 3.14, 58.71 ppm; 3.46 A): 2 out of 9 assignments used, quality = 0.99: * QD1 LEU 79 + HA LEU 79 OK 98 100 100 98 1.9-2.2 2398=74, 8616/10006=32...(20) QG2 VAL 73 + HA LEU 79 OK 66 68 100 97 3.2-3.4 2.1/8715=67, ~8713=29...(13) QG2 THR 74 - HA LEU 79 far 0 100 0 - 5.3-5.6 QG1 VAL 80 - HA LEU 79 far 0 99 0 - 6.1-6.2 QD1 ILE 136 - HA LEU 79 far 0 76 0 - 6.5-6.9 QD2 LEU 126 - HA LEU 79 far 0 99 0 - 7.3-7.8 QD1 LEU 72 - HA LEU 79 far 0 60 0 - 8.8-9.1 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 8.9-9.4 QD2 LEU 72 - HA LEU 79 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2364 from aliabs.peaks (1.39, 3.14, 58.71 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 82 + HA LEU 79 OK 100 100 100 100 3.2-3.4 2.1/10006=75...(14) HB2 ARG 109 - HA LEU 79 far 0 100 0 - 6.9-8.9 HG LEU 132 - HA LEU 79 far 0 93 0 - 8.0-8.5 HG LEU 116 - HA LEU 79 far 0 96 0 - 8.4-9.4 HB2 LEU 69 - HA LEU 79 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2366 from aliabs.peaks (3.14, 1.59, 41.06 ppm; 6.10 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-2.4 3.0=100 HA VAL 80 + HB2 LEU 79 OK 98 99 100 100 5.5-5.6 ~6860=64, 8744/3.0=48...(15) HB3 ASN 96 + HB2 LEU 97 OK 46 49 95 100 6.0-7.6 4.7/7156=82, ~9081=72...(10) HD2 ARG 109 - HB2 LEU 79 far 7 65 10 - 5.9-8.9 HB2 TYR 70 - HB2 LEU 79 far 0 99 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2367 from aliabs.peaks (1.59, 1.59, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 HB2 LEU 97 + HB2 LEU 97 OK 69 69 - 100 Peak 2368 from aliabs.peaks (1.55, 1.59, 41.06 ppm; 4.60 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 5.6-7.3 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 6.6-8.9 QB ALA 135 - HB2 LEU 79 far 0 97 0 - 7.0-7.3 HB2 LEU 126 - HB2 LEU 79 far 0 85 0 - 7.5-9.0 HG2 LYS 93 - HB2 LEU 97 far 0 70 0 - 7.9-8.8 HG3 LYS 76 - HB2 LEU 79 far 0 90 0 - 9.0-10.0 HG3 LYS 85 - HB2 LEU 79 far 0 83 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2369 from aliabs.peaks (1.31, 1.59, 41.06 ppm; 6.06 A): 3 out of 3 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 104 + HB2 LEU 97 OK 63 64 100 99 3.6-4.4 9197/10128=66...(13) HG12 ILE 83 + HB2 LEU 79 OK 61 95 65 100 6.2-6.9 2401/3.1=45, ~8736=41...(19) Violated in 0 structures by 0.00 A. Peak 2370 from aliabs.peaks (0.64, 1.59, 41.06 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 126 - HB2 LEU 79 far 0 97 0 - 4.8-5.6 QD2 LEU 64 - HB2 LEU 97 far 0 60 0 - 6.3-7.6 QD2 LEU 64 - HB2 LEU 79 far 0 89 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2371 from aliabs.peaks (0.80, 1.59, 41.06 ppm; 3.78 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.4-2.5 3.1=100 QG2 VAL 73 + HB2 LEU 79 OK 54 68 80 99 3.8-4.5 ~8591=42, ~8591=39...(19) QG2 THR 74 - HB2 LEU 79 far 0 100 0 - 5.0-5.4 QD1 ILE 136 - HB2 LEU 79 far 0 76 0 - 6.4-6.8 QD2 LEU 95 - HB2 LEU 97 far 0 74 0 - 6.4-6.6 QG1 VAL 80 - HB2 LEU 79 far 0 99 0 - 6.6-6.7 QD2 LEU 126 - HB2 LEU 79 far 0 99 0 - 7.4-8.0 QD2 LEU 72 - HB2 LEU 97 far 0 71 0 - 9.2-9.7 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 9.4-10.1 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2374 from aliabs.peaks (3.14, 1.55, 41.06 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 99 99 100 100 4.2-4.5 ~6860=76, 3.6/8778=73...(19) HD2 ARG 109 + HB3 LEU 79 OK 36 65 55 100 6.0-8.6 ~9275=43, ~9275=37...(29) HA LEU 79 - HB2 LEU 126 far 2 48 5 - 7.4-8.6 HA VAL 80 - HB2 LEU 126 far 0 45 0 - 8.5-9.0 HB2 TYR 70 - HB3 LEU 79 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2375 from aliabs.peaks (1.59, 1.55, 41.06 ppm; 4.16 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 6.6-8.7 HG3 ARG 124 - HB2 LEU 126 far 0 42 0 - 7.0-7.8 HB2 LEU 126 - HB3 LEU 79 far 0 65 0 - 7.0-8.0 HB2 LEU 79 - HB2 LEU 126 far 0 48 0 - 7.5-9.0 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 8.5-11.2 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 8.6-9.7 HG3 ARG 124 - HB3 LEU 79 far 0 96 0 - 9.3-10.6 HB2 LEU 87 - HB3 LEU 79 far 0 71 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2376 from aliabs.peaks (1.55, 1.55, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 79 + HB3 LEU 79 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 35 35 - 100 Peak 2377 from aliabs.peaks (1.31, 1.55, 41.06 ppm; 5.38 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.3-2.5 3.0=100 HG12 ILE 83 - HB3 LEU 79 far 0 95 0 - 6.2-6.7 HG LEU 79 - HB2 LEU 126 far 0 48 0 - 8.8-9.8 HG2 LYS 85 - HB2 LEU 126 far 0 26 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2378 from aliabs.peaks (0.64, 1.55, 41.06 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-2.6 3.1=100 QD1 LEU 126 + HB2 LEU 126 OK 43 43 100 100 2.5-2.8 3.1=100 QD1 LEU 126 - HB3 LEU 79 far 0 97 0 - 4.9-5.6 QD2 LEU 79 - HB2 LEU 126 far 0 48 0 - 8.1-9.0 QD2 LEU 64 - HB3 LEU 79 far 0 89 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2379 from aliabs.peaks (0.80, 1.55, 41.06 ppm; 3.93 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 2.0-2.3 3.1=100 QG2 THR 74 - HB2 LEU 126 far 0 48 0 - 5.0-5.8 QG2 VAL 73 - HB3 LEU 79 far 0 68 0 - 5.2-5.7 QG1 VAL 80 - HB3 LEU 79 far 0 99 0 - 5.2-5.6 QD1 ILE 136 - HB3 LEU 79 far 0 76 0 - 5.5-6.3 QG2 THR 74 - HB3 LEU 79 far 0 100 0 - 5.6-6.2 QG1 VAL 80 - HB2 LEU 126 far 0 45 0 - 7.0-7.5 QD2 LEU 126 - HB3 LEU 79 far 0 99 0 - 7.4-7.9 QD1 LEU 79 - HB2 LEU 126 far 0 48 0 - 8.1-9.2 QG2 VAL 73 - HB2 LEU 126 far 0 26 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2382 from aliabs.peaks (3.14, 1.31, 26.38 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.3-3.4 3.7=100 HA VAL 80 + HG LEU 79 OK 99 99 100 100 3.0-3.6 ~6860=87, 8743/10979=64...(18) HD2 ARG 109 + HG LEU 79 OK 65 65 100 100 3.7-6.3 ~9275=47, 1.8/11019=46...(24) HA LEU 79 - HG LEU 87 far 0 89 0 - 8.4-8.7 HA VAL 80 - HG LEU 87 far 0 86 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 2383 from aliabs.peaks (1.59, 1.31, 26.38 ppm; 5.57 A): 5 out of 8 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 109 + HG LEU 79 OK 71 89 80 100 4.4-6.4 ~2400=37, ~2392=35...(28) HB2 LEU 87 + HG LEU 87 OK 57 57 100 100 2.4-2.9 3.0=100 HD3 LYS 85 + HG LEU 87 OK 49 66 75 100 3.0-7.0 ~10048=48, ~10051=41...(23) HD2 LYS 85 + HG LEU 87 OK 41 48 85 100 3.3-6.7 ~10048=48, ~10040=39...(24) HB2 LEU 126 - HG LEU 79 far 0 65 0 - 8.8-9.8 HB2 LEU 87 - HG LEU 79 far 0 71 0 - 9.6-12.5 HG LEU 108 - HG LEU 79 far 0 96 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2384 from aliabs.peaks (1.55, 1.31, 26.38 ppm; 5.24 A): 8 out of 14 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 ARG 109 + HG LEU 79 OK 94 95 100 100 3.4-5.2 2400/2.1=41, 2392/2.1=41...(32) QB ALA 135 + HG LEU 79 OK 91 97 100 94 4.8-5.1 10442/10979=50...(10) HG3 LYS 76 + HG LEU 87 OK 76 76 100 100 2.0-4.8 11568/11566=75, ~8665=67...(32) HG3 LYS 85 + HG LEU 87 OK 68 68 100 100 2.1-5.5 ~10048=55, ~10040=45...(41) HD2 LYS 76 + HG LEU 87 OK 66 88 75 100 3.5-6.6 8662/2.1=98, ~8665=85...(25) HD2 LYS 85 + HG LEU 87 OK 63 74 85 100 3.3-6.7 ~10048=44, 10051/2.1=38...(25) HG3 ARG 109 + HG LEU 79 OK 42 60 70 99 4.4-6.4 ~2400=35, ~2392=32...(28) HD3 LYS 85 - HG LEU 87 poor 20 57 35 - 3.0-7.0 QB ALA 135 - HG LEU 87 far 0 83 0 - 7.7-10.0 HB2 LEU 126 - HG LEU 79 far 0 85 0 - 8.8-9.8 HG3 LYS 85 - HG LEU 79 far 0 83 0 - 9.1-9.9 HG2 ARG 109 - HG LEU 87 far 0 80 0 - 9.5-11.4 HG3 LYS 76 - HG LEU 79 far 0 90 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2385 from aliabs.peaks (1.31, 1.31, 26.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 89 89 - 100 Peak 2386 from aliabs.peaks (0.64, 1.31, 26.38 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 - HG LEU 79 far 0 97 0 - 6.8-7.4 QD1 LEU 126 - HG LEU 87 far 0 83 0 - 8.8-9.6 QD2 LEU 64 - HG LEU 79 far 0 89 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2387 from aliabs.peaks (0.80, 1.31, 26.38 ppm; 5.41 A): 4 out of 14 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 80 + HG LEU 79 OK 97 99 100 98 4.7-5.2 3.2/8744=41, 8760=41...(19) QG2 VAL 73 + HG LEU 79 OK 68 68 100 100 5.4-5.7 ~8739=68, ~8591=63...(20) QD1 ILE 136 + HG LEU 79 OK 62 76 100 82 3.9-4.3 9686/10979=57...(13) QD1 LEU 72 - HG LEU 87 lone 2 48 75 6 5.5-8.2 8544/8724=2, 8544/8724=2 QG2 VAL 73 - HG LEU 87 far 0 55 0 - 6.1-7.4 QG2 THR 74 - HG LEU 79 far 0 100 0 - 7.4-7.8 QD2 LEU 72 - HG LEU 87 far 0 86 0 - 7.6-10.1 QD1 LEU 79 - HG LEU 87 far 0 89 0 - 7.9-8.4 QG1 VAL 80 - HG LEU 87 far 0 86 0 - 8.1-10.2 QD2 LEU 95 - HG LEU 87 far 0 89 0 - 8.7-11.0 QD2 LEU 126 - HG LEU 79 far 0 99 0 - 9.1-9.7 QG2 THR 74 - HG LEU 87 far 0 89 0 - 9.1-10.3 QD2 LEU 126 - HG LEU 87 far 0 86 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2390 from aliabs.peaks (3.14, 0.64, 26.93 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.7-4.0 3.8=100 HD2 ARG 109 + QD2 LEU 79 OK 37 65 60 94 3.1-5.7 5.2/8728=26, 3.0/2392=24...(23) HA VAL 80 - QD2 LEU 79 far 15 99 15 - 4.3-5.0 HB2 TYR 70 - QD2 LEU 79 far 0 99 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 2391 from aliabs.peaks (1.59, 0.64, 26.93 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.5 3.1=100 HG3 ARG 109 - QD2 LEU 79 far 4 89 5 - 4.2-6.3 HB2 LEU 126 - QD2 LEU 79 far 0 65 0 - 8.1-9.0 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 8.2-9.3 HG3 ARG 124 - QD2 LEU 79 far 0 96 0 - 8.6-10.3 HB2 LEU 87 - QD2 LEU 79 far 0 71 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2392 from aliabs.peaks (1.55, 0.64, 26.93 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.2-2.6 3.1=100 HG2 ARG 109 + QD2 LEU 79 OK 60 95 65 98 3.6-5.3 2400/2.1=32, 3.9/8728=31...(36) HG3 ARG 109 - QD2 LEU 79 far 3 60 5 - 4.2-6.3 QB ALA 135 - QD2 LEU 79 far 0 97 0 - 5.4-5.8 HB2 LEU 126 - QD2 LEU 79 far 0 85 0 - 8.1-9.0 HG3 LYS 76 - QD2 LEU 79 far 0 90 0 - 9.2-10.1 HG3 LYS 85 - QD2 LEU 79 far 0 83 0 - 9.4-10.1 HB2 GLU 122 - QD2 LEU 79 far 0 83 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2393 from aliabs.peaks (1.31, 0.64, 26.93 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 - QD2 LEU 79 far 0 95 0 - 4.7-5.2 Violated in 0 structures by 0.00 A. Peak 2394 from aliabs.peaks (0.64, 0.64, 26.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 79 + QD2 LEU 79 OK 100 100 - 100 Peak 2395 from aliabs.peaks (0.80, 0.64, 26.93 ppm; 2.99 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 136 - QD2 LEU 79 far 0 76 0 - 3.9-4.5 QG2 VAL 73 - QD2 LEU 79 far 0 68 0 - 4.5-4.8 QG1 VAL 80 - QD2 LEU 79 far 0 99 0 - 5.2-5.8 QG2 THR 74 - QD2 LEU 79 far 0 100 0 - 5.8-6.3 QD2 LEU 126 - QD2 LEU 79 far 0 99 0 - 7.9-8.5 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 8.8-9.3 HG LEU 42 - QD2 LEU 79 far 0 65 0 - 9.4-10.4 QD2 LEU 72 - QD2 LEU 79 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2398 from aliabs.peaks (3.14, 0.80, 22.65 ppm; 3.19 A): 2 out of 14 assignments used, quality = 0.95: * HA LEU 79 + QD1 LEU 79 OK 94 100 100 94 1.9-2.2 2361=57, 8794/9982=23...(19) HD2 ARG 109 + QD1 LEU 79 OK 22 65 40 83 2.3-5.2 5.2/9271=19, 3.0/2400=19...(21) HB2 TYR 70 - QG2 THR 74 poor 14 84 25 66 3.5-4.4 3.0/8480=33...(7) HA VAL 80 - QD1 LEU 79 far 0 99 0 - 3.9-4.3 HA LEU 79 - QG2 THR 74 far 0 87 0 - 5.3-5.6 HB3 ASN 96 - QD2 LEU 95 far 0 72 0 - 6.0-6.2 HB2 TYR 70 - QD2 LEU 72 far 0 72 0 - 6.6-7.1 HB2 TYR 70 - QD2 LEU 95 far 0 96 0 - 6.7-7.3 HB3 ASN 96 - QD2 LEU 72 far 0 50 0 - 8.0-8.6 HB2 TYR 70 - QD1 LEU 79 far 0 99 0 - 8.0-9.0 HB3 PHE 106 - QD1 LEU 79 far 0 89 0 - 8.3-9.9 HA VAL 80 - QG2 THR 74 far 0 84 0 - 8.7-8.9 HA LEU 79 - QD2 LEU 95 far 0 98 0 - 8.9-9.4 HA LEU 79 - QD2 LEU 72 far 0 75 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2399 from aliabs.peaks (1.59, 0.80, 22.65 ppm; 3.34 A): 3 out of 24 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.4-2.5 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 67 80 95 89 2.7-4.2 1.8/11070=33, 11073=32...(10) HG3 ARG 109 + QD1 LEU 79 OK 36 89 45 91 2.9-4.9 3.9/9271=33, 3.0/9275=16...(22) HB2 LEU 79 - QG2 THR 74 far 0 87 0 - 5.0-5.4 HB2 LEU 126 - QG2 THR 74 far 0 51 0 - 5.0-5.8 HG LEU 108 - QD2 LEU 95 far 0 92 0 - 6.2-6.9 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 6.3-7.5 HB2 LEU 97 - QD2 LEU 95 far 0 94 0 - 6.4-6.6 HB2 LEU 66 - QD2 LEU 95 far 0 89 0 - 6.6-6.9 HB2 LEU 87 - QD1 LEU 79 far 0 71 0 - 6.8-9.4 HB2 LEU 126 - QD1 LEU 79 far 0 65 0 - 8.1-9.2 HB2 LEU 87 - QD2 LEU 72 far 0 46 0 - 8.2-10.1 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 8.7-9.4 HB2 LEU 87 - QD2 LEU 95 far 0 67 0 - 8.8-11.1 HB2 LEU 87 - QG2 THR 74 far 0 55 0 - 8.9-11.5 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 9.1-10.2 HG LEU 108 - QD2 LEU 72 far 0 68 0 - 9.2-9.9 HB2 LEU 66 - QD2 LEU 72 far 0 65 0 - 9.2-9.7 HB2 LEU 97 - QD2 LEU 72 far 0 70 0 - 9.2-9.7 HG3 ARG 124 - QD1 LEU 79 far 0 96 0 - 9.4-10.8 HB2 LEU 79 - QD2 LEU 95 far 0 98 0 - 9.4-10.1 HB2 LEU 66 - QG2 THR 74 far 0 77 0 - 9.6-10.0 HD2 LYS 85 - QG2 THR 74 far 0 46 0 - 9.6-10.3 HD3 LYS 85 - QG2 THR 74 far 0 64 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2400 from aliabs.peaks (1.55, 0.80, 22.65 ppm; 3.42 A): 3 out of 28 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 HG2 ARG 109 + QD1 LEU 79 OK 89 95 100 94 2.0-3.5 3.9/9271=35, 2392/2.1=21...(27) HG3 ARG 109 + QD1 LEU 79 OK 27 60 50 90 2.9-4.9 3.9/9271=35, 3.0/9275=17...(22) QB ALA 135 - QD1 LEU 79 far 0 97 0 - 4.9-5.3 HB2 LEU 126 - QG2 THR 74 far 0 68 0 - 5.0-5.8 HB2 LEU 29 - QD2 LEU 95 far 0 88 0 - 5.1-6.9 HB3 LEU 79 - QG2 THR 74 far 0 87 0 - 5.6-6.2 HD2 LYS 76 - QD2 LEU 72 far 0 74 0 - 5.8-6.6 HG3 LYS 76 - QD2 LEU 72 far 0 62 0 - 6.2-6.6 HG2 LYS 93 - QD2 LEU 72 far 0 71 0 - 6.7-7.2 HB2 LEU 29 - QD2 LEU 72 far 0 64 0 - 6.8-8.4 HG2 LYS 93 - QD2 LEU 95 far 0 95 0 - 6.9-7.5 HG3 LYS 76 - QD1 LEU 79 far 0 90 0 - 6.9-7.8 HG3 LYS 76 - QG2 THR 74 far 0 74 0 - 7.1-7.8 HG3 LYS 85 - QD1 LEU 79 far 0 83 0 - 7.4-7.9 HD2 LYS 76 - QG2 THR 74 far 0 86 0 - 7.7-8.1 HG3 LYS 76 - QD2 LEU 95 far 0 86 0 - 7.7-8.2 HB2 LEU 126 - QD1 LEU 79 far 0 85 0 - 8.1-9.2 HB2 GLU 122 - QG2 THR 74 far 0 66 0 - 8.2-9.2 HD2 LYS 76 - QD2 LEU 95 far 0 97 0 - 8.5-9.2 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 8.7-9.4 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 9.1-10.2 QB ALA 135 - QG2 THR 74 far 0 81 0 - 9.3-9.6 HD2 LYS 76 - QD1 LEU 79 far 0 100 0 - 9.4-9.8 HG3 LYS 85 - QG2 THR 74 far 0 66 0 - 9.5-10.1 HG2 ARG 109 - QG2 THR 74 far 0 78 0 - 9.6-10.6 HD2 LYS 85 - QG2 THR 74 far 0 72 0 - 9.6-10.3 HD3 LYS 85 - QG2 THR 74 far 0 55 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2401 from aliabs.peaks (1.31, 0.80, 22.65 ppm; 3.09 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD1 LEU 79 OK 81 95 100 86 2.8-3.5 4.4/9937=18, ~2542=14...(21) QB ALA 104 - QD2 LEU 95 far 0 89 0 - 6.8-7.4 HG LEU 79 - QG2 THR 74 far 0 87 0 - 7.4-7.8 HG LEU 87 - QD2 LEU 72 far 0 75 0 - 7.6-10.1 HG LEU 87 - QD1 LEU 79 far 0 100 0 - 7.9-8.4 HG2 LYS 85 - QD1 LEU 79 far 0 68 0 - 8.2-8.7 QB ALA 104 - QD1 LEU 79 far 0 93 0 - 8.4-8.9 HG LEU 87 - QD2 LEU 95 far 0 98 0 - 8.7-11.0 QB ALA 104 - QD2 LEU 72 far 0 65 0 - 8.9-9.5 HG LEU 87 - QG2 THR 74 far 0 87 0 - 9.1-10.3 HG12 ILE 83 - QG2 THR 74 far 0 78 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2402 from aliabs.peaks (0.64, 0.80, 22.65 ppm; 2.70 A): 2 out of 14 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 79 81 100 97 1.8-2.2 4304=45, 9492/2.1=33...(30) QD2 LEU 64 - QD2 LEU 95 far 0 84 0 - 5.0-5.3 QD2 LEU 79 - QG2 THR 74 far 0 87 0 - 5.8-6.3 QD1 LEU 126 - QD1 LEU 79 far 0 97 0 - 5.8-6.3 QD2 LEU 64 - QD1 LEU 79 far 0 89 0 - 6.3-6.9 QD1 ILE 56 - QD2 LEU 95 far 0 92 0 - 7.4-8.6 QD1 LEU 126 - QD2 LEU 72 far 0 69 0 - 7.9-8.5 QD2 LEU 64 - QD2 LEU 72 far 0 61 0 - 8.0-8.3 QD2 LEU 79 - QD2 LEU 95 far 0 98 0 - 8.8-9.3 QD2 LEU 64 - QG2 THR 74 far 0 72 0 - 8.9-9.4 QD1 LEU 126 - QD2 LEU 95 far 0 93 0 - 9.3-9.6 QD2 LEU 79 - QD2 LEU 72 far 0 75 0 - 9.9-10.3 QD1 ILE 56 - QD1 LEU 79 far 0 96 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2403 from aliabs.peaks (0.80, 0.80, 22.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 98 98 - 100 QG2 THR 74 + QG2 THR 74 OK 87 87 - 100 QD2 LEU 72 + QD2 LEU 72 OK 72 72 - 100 Peak 2405 from aliabs.peaks (8.49, 3.13, 67.65 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HA VAL 80 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2406 from aliabs.peaks (3.13, 3.13, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 80 + HA VAL 80 OK 100 100 - 100 Peak 2407 from aliabs.peaks (1.83, 3.13, 67.65 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 80 + HA VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 86 - HA VAL 80 far 0 63 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 2408 from aliabs.peaks (0.81, 3.13, 67.65 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + HA VAL 80 OK 100 100 100 100 2.3-2.4 3.2=100 QD1 LEU 79 - HA VAL 80 far 0 99 0 - 3.9-4.3 QG2 THR 74 - HA VAL 80 far 0 99 0 - 8.7-8.9 QD2 LEU 126 - HA VAL 80 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2409 from aliabs.peaks (0.91, 3.13, 67.65 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + HA VAL 80 OK 100 100 100 100 2.3-2.4 3.2=100 QG2 ILE 136 - HA VAL 80 far 0 96 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 2412 from aliabs.peaks (1.77, 3.13, 67.65 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HA VAL 80 OK 100 100 100 100 2.7-3.0 2505=79, 3.2/8742=64...(19) Violated in 0 structures by 0.00 A. Peak 2414 from aliabs.peaks (3.13, 1.83, 30.54 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 80 + HB VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 79 - HB VAL 80 far 0 99 0 - 5.8-6.0 HB2 TYR 70 - HB3 MET 68 far 0 76 0 - 7.0-8.0 HB3 ASN 96 - HB3 MET 68 far 0 78 0 - 7.3-7.6 HD3 ARG 145 - HB2 ARG 141 far 0 87 0 - 8.3-15.8 HD2 ARG 109 - HB VAL 80 far 0 85 0 - 8.4-10.1 HD2 ARG 145 - HB2 ARG 141 far 0 85 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 2415 from aliabs.peaks (1.83, 1.83, 30.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HB VAL 80 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 96 96 - 100 HB3 MET 68 + HB3 MET 68 OK 88 88 - 100 Peak 2416 from aliabs.peaks (0.81, 1.83, 30.54 ppm; 3.06 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HB3 MET 68 OK 83 85 100 98 1.8-1.9 8430/1.8=47, 8427/2.9=41...(21) QD1 LEU 95 - HB3 MET 68 far 0 62 0 - 3.7-3.9 QD2 LEU 72 - HB3 MET 68 far 0 76 0 - 4.2-4.5 QD1 LEU 79 - HB VAL 80 far 0 99 0 - 5.8-6.1 QD2 LEU 126 - HB VAL 80 far 0 100 0 - 7.1-7.7 QG2 THR 74 - HB VAL 80 far 0 99 0 - 8.1-8.4 QG2 THR 74 - HB3 MET 68 far 0 88 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2417 from aliabs.peaks (0.91, 1.83, 30.54 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: * QG2 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB3 MET 68 far 0 73 0 - 4.6-4.8 QD1 LEU 97 - HB3 MET 68 far 0 84 0 - 6.1-6.7 HB2 LEU 64 - HB3 MET 68 far 0 81 0 - 7.0-8.2 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 7.0-8.9 HB2 LEU 108 - HB3 MET 68 far 0 62 0 - 7.7-8.9 QG2 ILE 56 - HB3 MET 68 far 0 76 0 - 7.9-8.6 QG1 VAL 63 - HB3 MET 68 far 0 56 0 - 8.5-9.0 QD1 ILE 101 - HB3 MET 68 far 0 82 0 - 9.2-9.8 QG2 ILE 136 - HB VAL 80 far 0 96 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2418 from aliabs.peaks (7.33, 1.83, 30.54 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.4-2.7 4.7=100 H PHE 67 + HB3 MET 68 OK 60 60 100 99 4.7-5.0 3.6/6673=88...(12) H ASP 30 - HB3 MET 68 far 0 58 0 - 6.8-7.7 QD TYR 115 - HB3 MET 68 far 0 67 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2420 from aliabs.peaks (3.13, 0.81, 21.79 ppm; 3.55 A): 1 out of 14 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.3-2.4 3.2=100 HB2 TYR 70 - QG2 THR 74 poor 13 52 25 - 3.5-4.4 HA LEU 79 - QG2 THR 74 far 0 61 0 - 5.3-5.6 HA LEU 79 - QG1 VAL 80 far 0 99 0 - 6.1-6.2 HD2 ARG 109 - QG1 VAL 80 far 0 85 0 - 6.3-7.6 HB2 TYR 70 - QD2 LEU 72 far 0 38 0 - 6.6-7.1 HA TYR 119 - QG2 THR 74 far 0 35 0 - 7.1-7.8 HA LEU 79 - QD2 LEU 126 far 0 93 0 - 7.3-7.8 HB2 TYR 70 - QD2 LEU 126 far 0 84 0 - 8.0-9.1 HB3 ASN 96 - QD2 LEU 72 far 0 40 0 - 8.0-8.6 HA VAL 80 - QG2 THR 74 far 0 64 0 - 8.7-8.9 HA VAL 80 - QD2 LEU 126 far 0 96 0 - 8.9-9.4 HA LEU 79 - QD2 LEU 72 far 0 45 0 - 9.2-9.5 HA TYR 119 - QD2 LEU 126 far 0 59 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2421 from aliabs.peaks (1.83, 0.81, 21.79 ppm; 2.66 A): 2 out of 12 assignments used, quality = 1.00: * HB VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 72 OK 32 34 100 95 2.1-2.3 3.2=58, 1.8/2143=19...(30) HB2 ARG 124 - QG2 THR 74 poor 15 51 30 - 2.9-3.8 HB3 MET 68 - QD2 LEU 72 far 0 47 0 - 4.2-4.5 HB2 ARG 124 - QD2 LEU 126 far 0 82 0 - 4.5-4.8 HB2 LYS 93 - QD2 LEU 72 far 0 41 0 - 4.7-5.3 HB3 LEU 72 - QG2 THR 74 far 0 46 0 - 6.4-6.6 HB VAL 80 - QD2 LEU 126 far 0 96 0 - 7.1-7.7 HD3 LYS 86 - QG1 VAL 80 far 0 63 0 - 7.1-9.4 HB VAL 80 - QG2 THR 74 far 0 64 0 - 8.1-8.4 HB3 MET 68 - QG2 THR 74 far 0 62 0 - 8.9-9.2 HB3 LEU 72 - QD2 LEU 126 far 0 76 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2422 from aliabs.peaks (0.81, 0.81, 21.79 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + QG1 VAL 80 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 62 62 - 100 QD2 LEU 72 + QD2 LEU 72 OK 38 38 - 100 Peak 2423 from aliabs.peaks (0.91, 0.81, 21.79 ppm; 2.61 A): 1 out of 10 assignments used, quality = 1.00: * QG2 VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 ILE 136 - QG1 VAL 80 far 0 96 0 - 6.4-6.8 QG2 VAL 80 - QD2 LEU 126 far 0 96 0 - 6.6-7.2 QD1 LEU 97 - QD2 LEU 72 far 0 43 0 - 6.6-7.3 QG2 VAL 80 - QG2 THR 74 far 0 64 0 - 6.8-7.2 QD2 LEU 29 - QD2 LEU 72 far 0 36 0 - 7.2-7.6 HB2 LEU 108 - QD2 LEU 72 far 0 30 0 - 7.9-8.5 QD1 ILE 101 - QD2 LEU 72 far 0 42 0 - 8.8-9.3 HB2 LEU 108 - QG2 THR 74 far 0 41 0 - 8.9-9.8 HB2 LEU 64 - QD2 LEU 72 far 0 42 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2426 from aliabs.peaks (3.13, 0.91, 24.85 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 80 + QG2 VAL 80 OK 99 100 100 99 2.3-2.4 2409=88, 2.8/6865=44...(12) HA LEU 79 - QG2 VAL 80 far 0 99 0 - 4.9-5.0 HD2 ARG 109 - QG2 VAL 80 far 0 85 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 2427 from aliabs.peaks (1.83, 0.91, 24.85 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 124 - QG2 VAL 80 far 0 89 0 - 8.0-9.0 HD3 LYS 86 - QG2 VAL 80 far 0 63 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2428 from aliabs.peaks (0.81, 0.91, 24.85 ppm; 2.52 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 79 - QG2 VAL 80 far 0 99 0 - 4.3-4.6 QD2 LEU 126 - QG2 VAL 80 far 0 100 0 - 6.6-7.2 QG2 THR 74 - QG2 VAL 80 far 0 99 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 2429 from aliabs.peaks (0.91, 0.91, 24.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 80 + QG2 VAL 80 OK 100 100 - 100 Peak 2431 from aliabs.peaks (7.33, 4.03, 58.92 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.8 2.9=100 QD PHE 43 - HA GLU 37 far 0 79 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 2432 from aliabs.peaks (4.03, 4.03, 58.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 HA GLU 37 + HA GLU 37 OK 91 91 - 100 Peak 2433 from aliabs.peaks (1.74, 4.03, 58.92 ppm; 3.78 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.9-2.9 3.0=100 HD2 LYS 36 + HA GLU 37 OK 39 89 45 98 2.9-5.4 6222/2.8=51...(22) HB2 LYS 85 - HA GLU 81 far 0 83 0 - 5.4-6.3 HB3 ARG 35 - HA GLU 37 far 0 49 0 - 7.6-8.5 HB3 ARG 109 - HA GLU 81 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2434 from aliabs.peaks (1.73, 4.03, 58.92 ppm; 3.96 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.8-2.8 3.0=100 HD2 LYS 36 + HA GLU 37 OK 40 90 45 98 2.9-5.4 6222/2.8=56, ~6223=40...(22) HB2 LYS 85 - HA GLU 81 far 0 99 0 - 5.4-6.3 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.3-8.3 HB3 ARG 109 - HA GLU 81 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2435 from aliabs.peaks (2.15, 4.03, 58.92 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.3-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2436 from aliabs.peaks (2.29, 4.03, 58.92 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-2.1 3.7=100 HG2 GLU 131 - HA GLU 81 far 0 85 0 - 6.4-9.1 HG2 GLU 120 - HA GLU 81 far 0 97 0 - 9.6-11.4 HG3 GLU 120 - HA GLU 81 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2439 from aliabs.peaks (2.72, 4.03, 58.92 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HA GLU 81 OK 100 100 100 100 2.5-4.4 2553=100, 1.8/2561=79...(10) HB3 ASP 40 + HA GLU 37 OK 48 49 100 98 2.6-3.0 1.8/877=78, 4.4/6289=40...(11) Violated in 0 structures by 0.00 A. Peak 2440 from aliabs.peaks (2.79, 4.03, 58.92 ppm; 4.72 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ASN 84 + HA GLU 81 OK 100 100 100 100 2.5-4.5 2561=100, 1.8/2553=90...(9) HB2 ASP 41 + HA GLU 37 OK 44 70 95 66 3.7-5.7 3.8/6289=50, 796/4.9=26...(4) HB3 ASP 41 + HA GLU 37 OK 21 89 35 68 4.5-6.1 3.8/6289=50, 797/4.9=24...(4) HB2 PHE 38 - HA GLU 37 far 0 56 0 - 5.6-5.7 Violated in 0 structures by 0.00 A. Peak 2441 from aliabs.peaks (7.33, 1.74, 29.11 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.1 4.0=100 H GLU 81 + HB3 GLU 81 OK 87 87 100 100 3.2-3.3 4.0=100 H ASP 30 - HD2 LYS 36 far 0 60 0 - 7.9-10.6 QD PHE 43 - HD2 LYS 36 far 0 80 0 - 8.6-11.2 H GLU 81 - HB3 ARG 109 far 0 39 0 - 9.3-10.9 QD TYR 115 - HB3 ARG 109 far 0 27 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2442 from aliabs.peaks (4.03, 1.74, 29.11 ppm; 3.73 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.9-2.9 3.0=100 HA GLU 37 + HD2 LYS 36 OK 40 92 45 98 2.9-5.4 2.8/6222=49...(24) HD2 PRO 33 - HD2 LYS 36 far 0 62 0 - 6.3-9.4 HB THR 107 - HB3 ARG 109 far 0 39 0 - 6.6-7.2 HB2 SER 103 - HB3 ARG 109 far 0 30 0 - 7.4-8.4 HA LYS 24 - HD2 LYS 36 far 0 64 0 - 9.3-12.3 HA LEU 69 - HB3 ARG 109 far 0 27 0 - 9.6-11.1 HA GLU 81 - HB3 ARG 109 far 0 39 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2443 from aliabs.peaks (1.74, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 90 90 - 100 HB3 GLU 81 + HB3 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 30 30 - 100 Peak 2444 from aliabs.peaks (1.73, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLU 81 + HB2 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 91 91 - 100 HB3 GLU 81 + HB3 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 39 39 - 100 Reference assignment not found: HB3 GLU 81 - HB2 GLU 81 Peak 2445 from aliabs.peaks (2.15, 1.74, 29.11 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-2.2 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 22 0 - 6.7-9.3 HG LEU 29 - HD2 LYS 36 far 0 91 0 - 8.4-10.5 HB2 GLU 75 - HB3 GLU 81 far 0 59 0 - 9.0-9.3 HB2 GLU 75 - HB2 GLU 81 far 0 76 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2446 from aliabs.peaks (2.29, 1.74, 29.11 ppm; 3.66 A): 2 out of 12 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.7-2.8 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 26 0 - 6.1-8.5 HG2 GLU 120 - HB2 GLU 81 far 0 97 0 - 7.3-9.5 HG2 GLU 131 - HB2 GLU 81 far 0 85 0 - 7.3-9.4 HG3 GLU 120 - HB2 GLU 81 far 0 100 0 - 7.7-8.7 HG2 GLU 120 - HB3 GLU 81 far 0 82 0 - 8.2-10.6 HG3 GLU 75 - HB3 GLU 81 far 0 86 0 - 8.3-9.0 HG2 GLU 90 - HB3 GLU 81 far 0 66 0 - 8.5-10.5 HG2 GLU 131 - HB3 GLU 81 far 0 68 0 - 8.6-10.9 HG3 GLU 120 - HB3 GLU 81 far 0 86 0 - 8.9-9.9 HG3 GLU 75 - HB2 GLU 81 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2447 from aliabs.peaks (7.63, 1.74, 29.11 ppm; 5.26 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB2 GLU 81 OK 100 100 100 100 2.9-3.1 4.6=100 H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.2-2.4 4.6=100 H VAL 82 - HB3 ARG 109 far 0 39 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2448 from aliabs.peaks (7.33, 1.73, 29.11 ppm; 5.29 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 3.2-3.3 4.0=100 H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.1 4.0=100 H ASP 30 - HD2 LYS 36 far 0 62 0 - 7.9-10.6 QD PHE 43 - HD2 LYS 36 far 0 83 0 - 8.6-11.2 H GLU 81 - HB3 ARG 109 far 0 65 0 - 9.3-10.9 QD TYR 115 - HB3 ARG 109 far 0 45 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2449 from aliabs.peaks (4.03, 1.73, 29.11 ppm; 3.76 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.8-2.8 3.0=100 HA GLU 37 + HD2 LYS 36 OK 41 94 45 98 2.9-5.4 2.8/6222=50, ~6223=35...(24) HD2 PRO 33 - HD2 LYS 36 far 0 65 0 - 6.3-9.4 HB THR 107 - HB3 ARG 109 far 0 64 0 - 6.6-7.2 HB2 SER 103 - HB3 ARG 109 far 0 51 0 - 7.4-8.4 HA LYS 24 - HD2 LYS 36 far 0 67 0 - 9.3-12.3 HA LEU 69 - HB3 ARG 109 far 0 45 0 - 9.6-11.1 HA GLU 81 - HB3 ARG 109 far 0 65 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2450 from aliabs.peaks (1.74, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 92 92 - 100 HB2 GLU 81 + HB2 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 51 51 - 100 Reference assignment not found: HB2 GLU 81 - HB3 GLU 81 Peak 2451 from aliabs.peaks (1.73, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 63 63 - 100 Peak 2452 from aliabs.peaks (2.15, 1.73, 29.11 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.2 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.7-2.8 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 38 0 - 6.7-9.3 HG LEU 29 - HD2 LYS 36 far 0 94 0 - 8.4-10.5 HB2 GLU 75 - HB3 GLU 81 far 0 76 0 - 9.0-9.3 HB2 GLU 75 - HB2 GLU 81 far 0 59 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2453 from aliabs.peaks (2.29, 1.73, 29.11 ppm; 3.61 A): 2 out of 12 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.9-2.9 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 43 0 - 6.1-8.5 HG2 GLU 120 - HB2 GLU 81 far 0 82 0 - 7.3-9.5 HG2 GLU 131 - HB2 GLU 81 far 0 68 0 - 7.3-9.4 HG3 GLU 120 - HB2 GLU 81 far 0 86 0 - 7.7-8.7 HG2 GLU 120 - HB3 GLU 81 far 0 97 0 - 8.2-10.6 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 8.3-9.0 HG2 GLU 90 - HB3 GLU 81 far 0 83 0 - 8.5-10.5 HG2 GLU 131 - HB3 GLU 81 far 0 85 0 - 8.6-10.9 HG3 GLU 120 - HB3 GLU 81 far 0 100 0 - 8.9-9.9 HG3 GLU 75 - HB2 GLU 81 far 0 86 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2454 from aliabs.peaks (7.63, 1.73, 29.11 ppm; 5.95 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB3 GLU 81 OK 100 100 100 100 2.2-2.4 4.6=100 H VAL 82 + HB2 GLU 81 OK 87 87 100 100 2.9-3.1 4.6=100 H VAL 82 - HB3 ARG 109 far 0 65 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2455 from aliabs.peaks (7.33, 2.15, 35.27 ppm; 6.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 4.5-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 2456 from aliabs.peaks (4.03, 2.15, 35.27 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.3-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2457 from aliabs.peaks (1.74, 2.15, 35.27 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.2 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 83 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 2458 from aliabs.peaks (1.73, 2.15, 35.27 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.7-2.8 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 99 0 - 5.5-6.2 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2459 from aliabs.peaks (2.15, 2.15, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 Peak 2460 from aliabs.peaks (2.29, 2.15, 35.27 ppm; 2.81 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 9.0-9.6 HG2 GLU 131 - HG2 GLU 81 far 0 85 0 - 9.2-11.2 HG2 GLU 120 - HG2 GLU 81 far 0 97 0 - 9.5-12.2 HG2 GLU 90 - HG2 GLU 81 far 0 83 0 - 9.6-11.2 HG3 GLU 120 - HG2 GLU 81 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2462 from aliabs.peaks (7.33, 2.29, 35.27 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 4.0-4.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 2463 from aliabs.peaks (4.03, 2.29, 35.27 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.0-2.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 2464 from aliabs.peaks (1.74, 2.29, 35.27 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-2.8 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 0 83 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 2465 from aliabs.peaks (1.73, 2.29, 35.27 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.9-2.9 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 0 99 0 - 5.4-6.2 HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2466 from aliabs.peaks (2.15, 2.29, 35.27 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2467 from aliabs.peaks (2.29, 2.29, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 2470 from aliabs.peaks (2.99, 2.99, 66.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HA VAL 82 OK 100 100 - 100 HA VAL 71 + HA VAL 71 OK 52 52 - 100 Peak 2471 from aliabs.peaks (1.39, 2.99, 66.39 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + HA VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 86 - HA VAL 82 far 0 100 0 - 7.7-8.0 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 7.7-7.8 HB2 ARG 109 - HA VAL 82 far 0 100 0 - 7.9-10.1 HB2 ARG 35 - HA VAL 71 far 0 49 0 - 8.9-12.3 HG LEU 116 - HA VAL 71 far 0 51 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2472 from aliabs.peaks (-1.11, 2.99, 66.39 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HA VAL 82 OK 100 100 100 100 2.4-2.4 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 58 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2473 from aliabs.peaks (0.44, 2.99, 66.39 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 82 + HA VAL 82 OK 100 100 100 100 2.2-2.3 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 58 0 - 7.6-8.0 QD2 LEU 132 - HA VAL 82 far 0 63 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2476 from aliabs.peaks (1.72, 2.99, 66.39 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 85 + HA VAL 82 OK 99 100 100 99 2.8-4.2 2580=74, 6959/6949=62...(9) HB3 GLU 81 + HA VAL 82 OK 98 99 100 100 3.7-3.8 6890/2.9=38...(28) HB2 GLU 81 - HA VAL 82 far 0 83 0 - 5.1-5.3 HD2 LYS 86 - HA VAL 82 far 0 87 0 - 5.9-6.9 HG3 ARG 89 - HA VAL 82 far 0 99 0 - 7.4-10.6 HB3 ARG 109 - HA VAL 82 far 0 100 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 2477 from aliabs.peaks (1.86, 2.99, 66.39 ppm; 4.40 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + HA VAL 82 OK 99 99 100 100 3.8-4.1 8801/2492=75, ~8655=45...(27) * HB3 LYS 85 + HA VAL 82 OK 69 100 70 99 4.5-5.5 1.8/2580=70...(11) HG LEU 69 - HA VAL 71 far 0 56 0 - 8.5-8.6 HB3 LYS 76 - HA VAL 71 far 0 55 0 - 8.5-9.1 HG LEU 69 - HA VAL 82 far 0 99 0 - 9.3-9.7 HB3 LEU 126 - HA VAL 82 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2478 from aliabs.peaks (3.14, 1.39, 30.17 ppm; 5.06 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 3.2-3.4 2364=100, 10006/2.1=93...(13) HA VAL 80 + HB VAL 82 OK 96 99 100 97 5.3-5.5 2411/6906=68...(8) HD2 ARG 109 + HB2 ARG 109 OK 36 36 100 100 2.8-4.2 3.6=100 HB3 PHE 106 - HB2 ARG 109 far 8 52 15 - 5.2-6.6 HA LEU 79 - HB2 ARG 109 far 0 66 0 - 6.9-8.9 HD2 ARG 109 - HB VAL 82 far 0 65 0 - 6.9-8.5 HA VAL 80 - HB2 ARG 109 far 0 63 0 - 7.2-8.9 HB2 TYR 70 - HB2 ARG 35 far 0 77 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2479 from aliabs.peaks (7.63, 1.39, 30.17 ppm; 6.21 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB VAL 82 OK 100 100 100 100 2.5-2.5 4.0=100 H VAL 82 - HB2 ARG 109 far 0 66 0 - 7.9-10.1 H LEU 66 - HB2 ARG 35 far 0 79 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2480 from aliabs.peaks (2.99, 1.39, 30.17 ppm; 4.13 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 82 + HB VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASP 30 - HB2 ARG 35 poor 10 62 70 22 3.1-6.0 3.8/593=16, ~10922=6, ~562=1 HB3 TYR 27 - HB2 ARG 35 far 0 56 0 - 4.9-9.5 HE3 LYS 36 - HB2 ARG 35 far 0 39 0 - 5.6-8.8 HA VAL 82 - HB2 ARG 109 far 0 66 0 - 7.9-10.1 HA VAL 71 - HB2 ARG 35 far 0 74 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 2481 from aliabs.peaks (1.39, 1.39, 30.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 82 + HB VAL 82 OK 100 100 - 100 HB2 ARG 35 + HB2 ARG 35 OK 70 70 - 100 HB2 ARG 109 + HB2 ARG 109 OK 66 66 - 100 Peak 2482 from aliabs.peaks (-1.11, 1.39, 30.17 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 82 - HB2 ARG 109 far 0 66 0 - 4.4-6.5 Violated in 0 structures by 0.00 A. Peak 2483 from aliabs.peaks (0.44, 1.39, 30.17 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HB2 ARG 109 far 0 34 0 - 6.6-7.7 QG2 VAL 82 - HB2 ARG 109 far 0 66 0 - 6.6-8.4 HG2 LYS 114 - HB2 ARG 109 far 0 61 0 - 7.0-9.4 QD2 LEU 132 - HB VAL 82 far 0 63 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 2485 from aliabs.peaks (7.63, -1.11, 18.38 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + QG1 VAL 82 OK 100 100 100 100 3.8-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2486 from aliabs.peaks (2.99, -1.11, 18.38 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.4-2.4 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2487 from aliabs.peaks (1.39, -1.11, 18.38 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QG1 VAL 82 far 0 100 0 - 4.4-6.5 HG2 LYS 86 - QG1 VAL 82 far 0 100 0 - 6.4-7.0 HB2 LEU 69 - QG1 VAL 82 far 0 99 0 - 7.9-8.4 HG LEU 132 - QG1 VAL 82 far 0 93 0 - 9.1-9.5 HG LEU 116 - QG1 VAL 82 far 0 96 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2488 from aliabs.peaks (-1.11, -1.11, 18.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG1 VAL 82 OK 100 100 - 100 Peak 2489 from aliabs.peaks (0.44, -1.11, 18.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG1 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 63 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 2491 from aliabs.peaks (7.63, 0.44, 24.59 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.2-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 2492 from aliabs.peaks (2.99, 0.44, 24.59 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.2-2.3 3.2=96, 2.9/6896=56...(22) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2493 from aliabs.peaks (1.39, 0.44, 24.59 ppm; 3.15 A): 1 out of 10 assignments used, quality = 1.00: * HB VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QG2 VAL 82 far 0 100 0 - 6.6-8.4 HB2 ARG 109 - HG2 LYS 114 far 0 90 0 - 7.0-9.4 HG LEU 116 - HG2 LYS 114 far 0 83 0 - 7.3-8.8 HB2 LEU 69 - QG2 VAL 82 far 0 99 0 - 7.8-8.1 HG2 LYS 86 - QG2 VAL 82 far 0 100 0 - 8.6-8.8 HG LEU 132 - HG2 LYS 114 far 0 80 0 - 9.0-10.8 HG LEU 116 - QG2 VAL 82 far 0 96 0 - 9.2-9.9 HG LEU 132 - QG2 VAL 82 far 0 93 0 - 9.7-9.9 HG2 ARG 49 - HG2 LYS 114 far 0 89 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2494 from aliabs.peaks (-1.11, 0.44, 24.59 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2495 from aliabs.peaks (0.44, 0.44, 24.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG2 VAL 82 OK 100 100 - 100 HG2 LYS 114 + HG2 LYS 114 OK 85 85 - 100 Peak 2496 from aliabs.peaks (7.90, 0.44, 24.59 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QG2 VAL 82 OK 100 100 100 100 3.8-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 2497 from aliabs.peaks (7.90, 3.67, 64.81 ppm; 6.01 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + HA ILE 83 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2498 from aliabs.peaks (3.67, 3.67, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HA ILE 83 OK 100 100 - 100 Peak 2499 from aliabs.peaks (1.77, 3.67, 64.81 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HA ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2500 from aliabs.peaks (0.86, 3.67, 64.81 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HA ILE 83 OK 100 100 100 100 2.3-2.4 2515=100, 6911/2.9=39...(33) QG2 ILE 136 - HA ILE 83 far 0 60 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 2501 from aliabs.peaks (1.32, 3.67, 64.81 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + HA ILE 83 OK 100 100 100 100 2.7-3.0 3.8=100 HG LEU 87 - HA ILE 83 far 0 97 0 - 6.3-8.3 HG LEU 79 - HA ILE 83 far 0 95 0 - 6.3-6.7 HG2 LYS 85 - HA ILE 83 far 0 95 0 - 6.4-6.8 QB ALA 104 - HA ILE 83 far 0 65 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2502 from aliabs.peaks (1.93, 3.67, 64.81 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + HA ILE 83 OK 100 100 100 100 2.6-3.1 3.8=100 HB2 LYS 86 - HA ILE 83 far 0 99 0 - 5.4-6.6 HB ILE 136 - HA ILE 83 far 0 99 0 - 7.6-8.0 HB2 ARG 89 - HA ILE 83 far 0 100 0 - 9.1-11.5 HB2 ARG 140 - HA ILE 83 far 0 100 0 - 9.5-10.7 HB3 ARG 89 - HA ILE 83 far 0 60 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2503 from aliabs.peaks (0.68, 3.67, 64.81 ppm; 4.08 A increased from 3.63 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 3.9-3.9 2539=100, 2541/2515=85...(26) Violated in 0 structures by 0.00 A. Peak 2505 from aliabs.peaks (3.13, 1.77, 38.66 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.7-3.0 2412=100, 8742/3.2=84...(19) HD2 ARG 109 + HB ILE 83 OK 21 85 25 100 5.2-6.1 ~10030=54, ~10009=52...(22) HA LEU 79 - HB ILE 83 far 0 99 0 - 6.0-6.3 HA ALA 105 - HB ILE 83 far 0 65 0 - 8.8-9.8 HB3 PHE 106 - HB ILE 83 far 0 98 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2507 from aliabs.peaks (3.67, 1.77, 38.66 ppm; 6.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2508 from aliabs.peaks (1.77, 1.77, 38.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HB ILE 83 OK 100 100 - 100 Peak 2509 from aliabs.peaks (0.86, 1.77, 38.66 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 136 - HB ILE 83 far 0 60 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 2510 from aliabs.peaks (1.32, 1.77, 38.66 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + HB ILE 83 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 79 + HB ILE 83 OK 94 95 100 99 4.8-5.2 2542/3.2=42, 2.1/8736=42...(19) HG2 LYS 85 - HB ILE 83 far 0 95 0 - 6.3-6.9 HG LEU 87 - HB ILE 83 far 0 97 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 2511 from aliabs.peaks (1.93, 1.77, 38.66 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 2.5-2.7 3.0=100 HB ILE 136 - HB ILE 83 far 0 99 0 - 6.1-6.5 HB3 LEU 132 - HB ILE 83 far 0 98 0 - 7.4-7.7 HB2 LYS 86 - HB ILE 83 far 0 99 0 - 8.1-9.0 HB2 ARG 140 - HB ILE 83 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2512 from aliabs.peaks (0.68, 1.77, 38.66 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HB ILE 83 OK 100 100 100 100 2.0-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2514 from aliabs.peaks (7.90, 0.86, 16.44 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2515 from aliabs.peaks (3.67, 0.86, 16.44 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.4 2500=98, 2.9/6911=37...(32) Violated in 0 structures by 0.00 A. Peak 2516 from aliabs.peaks (1.77, 0.86, 16.44 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 145 - QG2 ILE 83 far 0 81 0 - 9.3-18.1 Violated in 0 structures by 0.00 A. Peak 2517 from aliabs.peaks (0.86, 0.86, 16.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 83 + QG2 ILE 83 OK 100 100 - 100 Peak 2518 from aliabs.peaks (1.32, 0.86, 16.44 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.3 3.2=100 HG LEU 79 - QG2 ILE 83 far 0 95 0 - 5.0-5.3 HG2 LYS 85 - QG2 ILE 83 far 0 95 0 - 6.6-7.1 HG LEU 87 - QG2 ILE 83 far 0 97 0 - 7.4-9.3 QB ALA 104 - QG2 ILE 83 far 0 65 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2519 from aliabs.peaks (1.93, 0.86, 16.44 ppm; 3.50 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 HB ILE 136 + QG2 ILE 83 OK 84 99 85 99 3.8-4.1 2.9/11042=48...(24) HB2 LYS 86 - QG2 ILE 83 far 0 99 0 - 5.9-7.1 HB2 ARG 140 - QG2 ILE 83 far 0 100 0 - 6.2-7.0 HB3 LEU 132 - QG2 ILE 83 far 0 98 0 - 6.7-7.1 HB2 ARG 89 - QG2 ILE 83 far 0 100 0 - 9.7-11.8 HB3 ARG 89 - QG2 ILE 83 far 0 60 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2520 from aliabs.peaks (0.68, 0.86, 16.44 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.2-2.6 2541=100, 2.1/2518=45...(29) QD2 LEU 64 - QG2 ILE 83 far 0 63 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2523 from aliabs.peaks (3.67, 1.32, 27.86 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.7-3.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2524 from aliabs.peaks (1.77, 1.32, 27.86 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2525 from aliabs.peaks (0.86, 1.32, 27.86 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.3 3.2=100 QG2 ILE 136 - HG12 ILE 83 far 6 60 10 - 4.5-5.4 Violated in 0 structures by 0.00 A. Peak 2526 from aliabs.peaks (1.32, 1.32, 27.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 83 + HG12 ILE 83 OK 100 100 - 100 Peak 2527 from aliabs.peaks (1.93, 1.32, 27.86 ppm; 5.10 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HG12 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 136 - HG12 ILE 83 far 0 99 0 - 5.8-6.6 HB2 LYS 86 - HG12 ILE 83 far 0 99 0 - 7.8-9.4 HB3 LEU 132 - HG12 ILE 83 far 0 98 0 - 7.9-8.6 HB2 ARG 140 - HG12 ILE 83 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2528 from aliabs.peaks (0.68, 1.32, 27.86 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG12 ILE 83 far 0 63 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2531 from aliabs.peaks (3.67, 1.93, 27.86 ppm; 6.77 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.6-3.1 3.8=100 HA ILE 83 + HB2 LYS 86 OK 71 71 100 100 5.4-6.6 10011/3.0=100...(9) Violated in 0 structures by 0.00 A. Peak 2532 from aliabs.peaks (1.77, 1.93, 27.86 ppm; 4.89 A): 3 out of 7 assignments used, quality = 1.00: * HB ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 52 52 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 27 27 100 100 2.3-3.0 2.3=100 HB ILE 83 - HB2 LYS 86 far 0 71 0 - 8.1-9.0 HB3 MET 59 - HG2 PRO 12 far 0 30 0 - 9.6-16.3 HB3 ARG 55 - HG2 PRO 52 far 0 48 0 - 9.6-12.6 HB3 MET 59 - HG3 PRO 12 far 0 56 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 2533 from aliabs.peaks (0.86, 1.93, 27.86 ppm; 4.26 A): 1 out of 8 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 83 - HB2 LYS 86 far 0 71 0 - 5.9-7.1 QG2 ILE 136 - HG13 ILE 83 far 0 60 0 - 6.0-6.6 QG2 ILE 56 - HG3 PRO 12 far 0 34 0 - 7.1-17.4 QD2 LEU 97 - HG2 PRO 12 far 0 26 0 - 8.0-14.8 QD2 LEU 97 - HG3 PRO 12 far 0 50 0 - 8.3-15.9 QG2 ILE 136 - HB2 LYS 86 far 0 36 0 - 9.0-10.6 QD1 ILE 101 - HG3 PRO 12 far 0 28 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2534 from aliabs.peaks (1.32, 1.93, 27.86 ppm; 4.38 A): 2 out of 13 assignments used, quality = 1.00: * HG12 ILE 83 + HG13 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 + HG13 ILE 83 OK 92 95 100 97 3.4-4.0 2542/2.1=43, ~2401=33...(23) HG LEU 87 - HB2 LYS 86 far 0 66 0 - 5.5-8.1 QB ALA 60 - HG2 PRO 12 far 0 24 0 - 6.3-11.5 HG3 LYS 24 - HG3 PRO 12 far 0 47 0 - 7.0-21.1 HG2 LYS 85 - HB2 LYS 86 far 0 63 0 - 7.1-7.9 HG2 LYS 85 - HG13 ILE 83 far 0 95 0 - 7.1-7.8 QB ALA 60 - HG3 PRO 12 far 0 46 0 - 7.2-12.5 HG LEU 87 - HG13 ILE 83 far 0 97 0 - 7.4-8.9 HG12 ILE 83 - HB2 LYS 86 far 0 71 0 - 7.8-9.4 QB ALA 104 - HB2 LYS 86 far 0 39 0 - 7.9-9.5 HG3 LYS 24 - HG2 PRO 12 far 0 25 0 - 8.0-19.9 QB ALA 104 - HG13 ILE 83 far 0 65 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2535 from aliabs.peaks (1.93, 1.93, 27.86 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HG13 ILE 83 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 69 69 - 100 HG3 PRO 12 + HG3 PRO 12 OK 57 57 - 100 HG2 PRO 52 + HG2 PRO 52 OK 50 50 - 100 HG2 PRO 12 + HG2 PRO 12 OK 22 22 - 100 Peak 2536 from aliabs.peaks (0.68, 1.93, 27.86 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 83 - HB2 LYS 86 far 0 71 0 - 8.3-9.3 QD2 LEU 66 - HG2 PRO 52 far 0 52 0 - 9.4-12.3 QD2 LEU 64 - HG13 ILE 83 far 0 63 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2538 from aliabs.peaks (7.90, 0.68, 15.18 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.9-3.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2539 from aliabs.peaks (3.67, 0.68, 15.18 ppm; 4.08 A increased from 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 3.9-3.9 2503=100, 2515/2541=85...(26) Violated in 0 structures by 0.00 A. Peak 2540 from aliabs.peaks (1.77, 0.68, 15.18 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.0-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2541 from aliabs.peaks (0.86, 0.68, 15.18 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.2-2.6 2520=100, 2518/2.1=46...(29) QG2 ILE 136 - QD1 ILE 83 far 0 60 0 - 3.9-4.6 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2542 from aliabs.peaks (1.32, 0.68, 15.18 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 79 + QD1 ILE 83 OK 84 95 100 89 1.8-2.1 10979/10018=22...(23) HG2 LYS 85 - QD1 ILE 83 far 0 95 0 - 7.1-7.8 HG LEU 87 - QD1 ILE 83 far 0 97 0 - 7.8-9.5 QB ALA 104 - QD1 ILE 83 far 0 65 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2543 from aliabs.peaks (1.93, 0.68, 15.18 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 136 - QD1 ILE 83 far 0 99 0 - 4.3-4.9 HB3 LEU 132 - QD1 ILE 83 far 0 98 0 - 4.8-5.2 HB2 ARG 140 - QD1 ILE 83 far 0 100 0 - 8.0-9.4 HB2 LYS 86 - QD1 ILE 83 far 0 99 0 - 8.3-9.3 HB3 LEU 69 - QD1 ILE 83 far 0 73 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2544 from aliabs.peaks (0.68, 0.68, 15.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QD1 ILE 83 OK 100 100 - 100 Peak 2547 from aliabs.peaks (4.43, 4.43, 55.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HA ASN 84 OK 100 100 - 100 Peak 2548 from aliabs.peaks (2.72, 4.43, 55.60 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HA ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 60 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2549 from aliabs.peaks (2.79, 4.43, 55.60 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HA ASN 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 139 - HA ASN 84 far 0 97 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 2553 from aliabs.peaks (4.03, 2.72, 37.77 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HB2 ASN 84 OK 100 100 100 100 2.5-4.4 2439=100, 2561/1.8=70...(10) Violated in 2 structures by 0.02 A. Peak 2555 from aliabs.peaks (4.43, 2.72, 37.77 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2556 from aliabs.peaks (2.72, 2.72, 37.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 84 + HB2 ASN 84 OK 100 100 - 100 Peak 2557 from aliabs.peaks (2.79, 2.72, 37.77 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB2 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 139 - HB2 ASN 84 far 0 97 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2561 from aliabs.peaks (4.03, 2.79, 37.77 ppm; 4.44 A increased from 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 81 + HB3 ASN 84 OK 100 100 100 100 2.5-4.5 2439/1.8=88...(9) HA LYS 123 - HB3 TYR 119 far 0 76 0 - 7.4-8.8 HA GLU 122 - HB3 TYR 119 far 0 61 0 - 7.8-8.1 HA LYS 114 - HB3 TYR 119 far 0 39 0 - 7.9-9.8 Violated in 2 structures by 0.01 A. Peak 2563 from aliabs.peaks (4.43, 2.79, 37.77 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2564 from aliabs.peaks (2.72, 2.79, 37.77 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 84 + HB3 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB3 TYR 119 far 0 76 0 - 4.9-6.5 HB3 GLU 120 - HB3 TYR 119 far 0 76 0 - 5.1-6.5 HB3 TYR 70 - HB3 TYR 119 far 0 75 0 - 5.5-7.2 HB3 CYS 121 - HB3 TYR 119 far 0 65 0 - 7.2-9.1 HG3 MET 113 - HB3 TYR 119 far 0 49 0 - 8.9-11.3 HB3 PHE 43 - HB3 TYR 119 far 0 54 0 - 9.4-10.7 HB2 ASP 137 - HB3 ASN 84 far 0 60 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2565 from aliabs.peaks (2.79, 2.79, 37.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB3 ASN 84 OK 100 100 - 100 HB3 TYR 119 + HB3 TYR 119 OK 70 70 - 100 Peak 2570 from aliabs.peaks (4.23, 4.23, 55.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HA LYS 85 OK 100 100 - 100 Peak 2571 from aliabs.peaks (1.72, 4.23, 55.53 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-3.0 2.9=100 HD2 LYS 86 - HA LYS 85 far 13 87 15 - 2.8-5.1 HB3 GLU 81 - HA LYS 85 far 0 99 0 - 6.7-7.6 HB2 GLU 81 - HA LYS 85 far 0 83 0 - 8.0-8.7 HG3 ARG 89 - HA LYS 85 far 0 99 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 2572 from aliabs.peaks (1.86, 4.23, 55.53 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 99 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2573 from aliabs.peaks (1.33, 4.23, 55.53 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-3.2 2605=100, 1.8/2574=58...(40) HG LEU 87 - HA LYS 85 far 0 76 0 - 4.3-7.2 HD3 LYS 76 - HA LYS 85 far 0 71 0 - 8.3-11.0 HG12 ILE 83 - HA LYS 85 far 0 95 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2574 from aliabs.peaks (1.53, 4.23, 55.53 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.8-3.9 2616=95, 1.8/2573=91...(41) QB ALA 135 - HA LYS 85 far 0 98 0 - 6.7-7.2 HG3 LYS 76 - HA LYS 85 far 0 100 0 - 8.3-9.1 HD2 LYS 76 - HA LYS 85 far 0 92 0 - 9.8-10.7 Violated in 2 structures by 0.00 A. Peak 2575 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 4.72 A increased from 3.97 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 85 + HA LYS 85 OK 99 99 100 100 3.6-4.9 3.0/2573=91, 3.0/2616=79...(41) * HD2 LYS 85 + HA LYS 85 OK 90 100 90 100 4.5-5.3 3.0/2573=91, 3.0/2616=79...(43) QB ALA 135 - HA LYS 85 far 0 63 0 - 6.7-7.2 HD2 LYS 76 - HA LYS 85 far 0 78 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2576 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 4.66 A increased from 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.6-4.9 3.0/2573=90, 3.0/2616=77...(41) HD2 LYS 85 + HA LYS 85 OK 84 99 85 100 4.5-5.3 3.0/2573=90, 3.0/2616=77...(43) Violated in 0 structures by 0.00 A. Peak 2577 from aliabs.peaks (2.95, 4.23, 55.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.2-5.8 5.8=100 HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-6.0 5.8=100 Violated in 0 structures by 0.00 A. Peak 2578 from aliabs.peaks (2.94, 4.23, 55.53 ppm; 5.78 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-6.0 5.8=98, 3.5/2573=98...(39) HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.2-5.8 5.8=98, 3.5/2573=98...(42) Violated in 0 structures by 0.00 A. Peak 2580 from aliabs.peaks (2.99, 1.72, 31.43 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + HB2 LYS 85 OK 100 100 100 100 2.8-4.2 6949/6959=73...(9) Violated in 0 structures by 0.00 A. Peak 2582 from aliabs.peaks (4.23, 1.72, 31.43 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2583 from aliabs.peaks (1.72, 1.72, 31.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 85 + HB2 LYS 85 OK 100 100 - 100 Peak 2584 from aliabs.peaks (1.86, 1.72, 31.43 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 76 - HB2 LYS 85 far 0 99 0 - 5.4-6.8 Violated in 0 structures by 0.00 A. Peak 2585 from aliabs.peaks (1.33, 1.72, 31.43 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 87 + HB2 LYS 85 OK 76 76 100 100 1.8-4.4 2.1/10046=42...(36) HD3 LYS 76 - HB2 LYS 85 far 0 71 0 - 5.5-8.2 HG12 ILE 83 - HB2 LYS 85 far 0 95 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2586 from aliabs.peaks (1.53, 1.72, 31.43 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 LYS 76 - HB2 LYS 85 far 0 100 0 - 5.4-6.4 HD2 LYS 76 - HB2 LYS 85 far 0 92 0 - 7.1-7.9 QB ALA 135 - HB2 LYS 85 far 0 98 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2587 from aliabs.peaks (1.57, 1.72, 31.43 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.9-4.0 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.5-3.9 3.6=100 HD2 LYS 76 - HB2 LYS 85 far 0 78 0 - 7.1-7.9 QB ALA 135 - HB2 LYS 85 far 0 63 0 - 7.2-8.0 HG2 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.5-11.8 HG3 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2588 from aliabs.peaks (1.57, 1.72, 31.43 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.5-3.9 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.9-4.0 3.6=100 HG2 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.5-11.8 HG3 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2594 from aliabs.peaks (4.23, 1.86, 31.43 ppm; 4.62 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-2.3 2.9=100 HA PHE 45 + HB3 LYS 48 OK 57 58 100 99 3.1-4.5 1020=70, 10469/2.9=59...(11) HA PHE 45 + HB2 LYS 48 OK 32 65 50 99 4.7-5.8 1020/1.8=59...(10) HA2 GLY 50 - HB2 LYS 48 far 0 49 0 - 7.1-7.8 HA2 GLY 50 - HB3 LYS 48 far 0 43 0 - 7.5-8.3 HA LYS 85 - HB3 LYS 76 far 0 91 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2595 from aliabs.peaks (1.72, 1.86, 31.43 ppm; 3.41 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB3 LYS 76 OK 53 87 100 61 3.0-4.0 707=30, 10061/8891=21...(7) HB2 GLU 81 - HB3 LYS 76 far 0 70 0 - 4.3-5.4 HD2 LYS 86 - HB3 LYS 85 far 0 87 0 - 4.8-6.8 HB2 LYS 85 - HB3 LYS 76 far 0 91 0 - 5.4-6.8 HB3 GLU 81 - HB3 LYS 85 far 0 99 0 - 5.6-6.7 HB2 ARG 49 - HB3 LYS 48 far 0 44 0 - 5.6-7.1 HB2 ARG 49 - HB2 LYS 48 far 0 51 0 - 5.8-6.8 HB2 GLU 81 - HB3 LYS 85 far 0 83 0 - 7.1-8.0 HG3 ARG 89 - HB3 LYS 85 far 0 99 0 - 8.5-12.3 HG3 ARG 89 - HB3 LYS 76 far 0 89 0 - 8.9-11.4 HD2 LYS 86 - HB3 LYS 76 far 0 74 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2596 from aliabs.peaks (1.86, 1.86, 31.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HB3 LYS 85 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 88 88 - 100 HB2 LYS 48 + HB2 LYS 48 OK 74 74 - 100 HB3 LYS 48 + HB3 LYS 48 OK 62 62 - 100 Peak 2597 from aliabs.peaks (1.33, 1.86, 31.43 ppm; 4.26 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HD3 LYS 76 + HB3 LYS 76 OK 58 58 100 100 3.5-4.2 3.5=100 HG LEU 87 + HB3 LYS 76 OK 47 63 75 100 3.7-5.0 ~10772=59, 2.1/8897=59...(31) HG LEU 87 - HB3 LYS 85 poor 19 76 25 - 3.5-5.8 HB3 ARG 49 - HB2 LYS 48 far 0 37 0 - 5.1-6.6 HB3 ARG 49 - HB3 LYS 48 far 0 32 0 - 5.2-6.8 HG2 LYS 85 - HB3 LYS 76 far 0 91 0 - 6.3-7.1 HD3 LYS 76 - HB3 LYS 85 far 0 71 0 - 6.4-9.5 HG LEU 79 - HB3 LYS 76 far 0 56 0 - 8.7-9.3 HG12 ILE 83 - HB3 LYS 76 far 0 82 0 - 8.8-9.7 HG12 ILE 83 - HB3 LYS 85 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2598 from aliabs.peaks (1.53, 1.86, 31.43 ppm; 5.11 A): 4 out of 9 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 90 90 100 100 2.3-2.5 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 79 79 100 100 3.5-3.9 3.5=100 HG3 LYS 85 + HB3 LYS 76 OK 76 91 100 84 4.6-5.5 10049/8897=27...(13) HG3 LYS 76 - HB3 LYS 85 far 0 100 0 - 6.7-7.9 HD2 LYS 76 - HB3 LYS 85 far 0 92 0 - 7.6-9.2 QB ALA 135 - HB3 LYS 85 far 0 98 0 - 7.7-8.2 HB3 LEU 79 - HB3 LYS 76 far 0 70 0 - 8.3-8.7 QB ALA 135 - HB3 LYS 76 far 0 87 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2599 from aliabs.peaks (1.57, 1.86, 31.43 ppm; 5.04 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.5-3.7 3.6=100 HD3 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.0-3.5 3.6=100 HD2 LYS 85 + HB3 LYS 76 OK 77 91 100 84 4.6-5.5 8818/2477=28...(16) HD2 LYS 76 + HB3 LYS 76 OK 65 65 100 100 3.5-3.9 3.5=100 HD3 LYS 85 - HB3 LYS 76 far 9 87 10 - 5.4-6.8 HB2 LEU 126 - HB3 LYS 76 far 0 90 0 - 7.3-8.5 HD2 LYS 76 - HB3 LYS 85 far 0 78 0 - 7.6-9.2 QB ALA 135 - HB3 LYS 85 far 0 63 0 - 7.7-8.2 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 7.8-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 75 0 - 8.3-8.7 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 8.6-9.1 HG2 ARG 109 - HB3 LYS 76 far 0 90 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2600 from aliabs.peaks (1.57, 1.86, 31.43 ppm; 4.97 A): 3 out of 8 assignments used, quality = 1.00: * HD3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-3.5 3.6=100 HD2 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.5-3.7 3.6=100 HD2 LYS 85 + HB3 LYS 76 OK 73 87 100 84 4.6-5.5 8818/2477=27...(16) HD3 LYS 85 - HB3 LYS 76 far 5 91 5 - 5.4-6.8 HB2 LEU 126 - HB3 LYS 76 far 0 89 0 - 7.3-8.5 HB2 LEU 79 - HB3 LYS 76 far 0 67 0 - 7.8-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 58 0 - 8.3-8.7 HG2 ARG 109 - HB3 LYS 76 far 0 83 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2601 from aliabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.1-4.6 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 74 74 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.8-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 63 91 80 87 5.3-7.7 2.9/2600=26...(12) HE3 LYS 85 + HB3 LYS 76 OK 54 89 70 87 3.8-8.3 2.9/2600=26...(11) Violated in 0 structures by 0.00 A. Peak 2602 from aliabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.1-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.4-5.0 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 72 72 100 100 3.7-5.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 63 63 100 100 2.8-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 63 89 80 87 5.3-7.7 2.9/2600=26...(12) HE3 LYS 85 + HB3 LYS 76 OK 55 91 70 87 3.8-8.3 2.9/2600=26...(11) Violated in 0 structures by 0.00 A. Peak 2605 from aliabs.peaks (4.23, 1.33, 25.93 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.8-3.2 2573=100, 2574/1.8=57...(40) Violated in 0 structures by 0.00 A. Peak 2606 from aliabs.peaks (1.72, 1.33, 25.93 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLU 81 - HG2 LYS 85 far 5 99 5 - 4.1-4.7 HD2 LYS 86 - HG2 LYS 85 far 0 87 0 - 5.0-6.5 HB2 GLU 81 - HG2 LYS 85 far 0 83 0 - 5.2-5.8 HG3 ARG 89 - HG2 LYS 85 far 0 99 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2607 from aliabs.peaks (1.86, 1.33, 25.93 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 LYS 76 - HG2 LYS 85 far 0 99 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 2608 from aliabs.peaks (1.33, 1.33, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 85 + HG2 LYS 85 OK 100 100 - 100 Peak 2609 from aliabs.peaks (1.53, 1.33, 25.93 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 135 - HG2 LYS 85 far 0 98 0 - 5.8-6.4 HG3 LYS 76 - HG2 LYS 85 far 0 100 0 - 7.2-7.9 HD2 LYS 76 - HG2 LYS 85 far 0 92 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2610 from aliabs.peaks (1.57, 1.33, 25.93 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.4-3.0 3.0=100 QB ALA 135 - HG2 LYS 85 far 0 63 0 - 5.8-6.4 HD2 LYS 76 - HG2 LYS 85 far 0 78 0 - 8.4-9.1 HG2 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.7-11.0 HG3 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.8-11.3 HB2 LEU 126 - HG2 LYS 85 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2611 from aliabs.peaks (1.57, 1.33, 25.93 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.5-3.0 3.0=100 HG2 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.7-11.0 HG3 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.8-11.3 HB2 LEU 126 - HG2 LYS 85 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2612 from aliabs.peaks (2.95, 1.33, 25.93 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.1-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2613 from aliabs.peaks (2.94, 1.33, 25.93 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.1-3.8 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2616 from aliabs.peaks (4.23, 1.53, 25.93 ppm; 4.02 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2617 from aliabs.peaks (1.72, 1.53, 25.93 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 GLU 81 + HG3 LYS 85 OK 96 99 100 97 2.9-3.9 3.0/8779=44, ~8780=26...(26) HB2 GLU 81 - HG3 LYS 85 far 0 83 0 - 4.4-5.4 HD2 LYS 86 - HG3 LYS 85 far 0 87 0 - 5.7-6.7 HG3 ARG 89 - HG3 LYS 85 far 0 99 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 2618 from aliabs.peaks (1.86, 1.53, 25.93 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LYS 76 - HG3 LYS 85 far 0 99 0 - 4.6-5.5 HB3 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2619 from aliabs.peaks (1.33, 1.53, 25.93 ppm; 3.01 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 - HG3 LYS 85 poor 19 76 25 - 2.1-5.5 HD3 LYS 76 - HG3 LYS 85 far 0 71 0 - 5.5-8.2 HG12 ILE 83 - HG3 LYS 85 far 0 95 0 - 7.7-8.5 HG LEU 79 - HG3 LYS 85 far 0 68 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2620 from aliabs.peaks (1.53, 1.53, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 85 + HG3 LYS 85 OK 100 100 - 100 Peak 2621 from aliabs.peaks (1.57, 1.53, 25.93 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.5 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.4-3.0 3.0=100 QB ALA 135 - HG3 LYS 85 far 0 63 0 - 6.2-6.7 HD2 LYS 76 - HG3 LYS 85 far 0 78 0 - 6.8-7.6 HG2 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.0-10.3 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.2-10.4 HG3 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.3-10.6 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.4-10.0 HB2 LEU 79 - HG3 LYS 85 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2622 from aliabs.peaks (1.57, 1.53, 25.93 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-2.5 3.0=100 HG2 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.0-10.3 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.2-10.4 HG3 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.3-10.6 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.4-10.0 HB2 LEU 79 - HG3 LYS 85 far 0 81 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2623 from aliabs.peaks (2.95, 1.53, 25.93 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.8-4.2 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.6-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2624 from aliabs.peaks (2.94, 1.53, 25.93 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.6-4.0 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.8-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2627 from aliabs.peaks (4.23, 1.57, 28.74 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.99: HA LYS 85 + HD3 LYS 85 OK 96 96 100 100 3.6-4.9 2573/3.0=89, 2574/3.0=78...(41) * HA LYS 85 + HD2 LYS 85 OK 75 100 75 100 4.5-5.3 2573/3.0=89, 2574/3.0=78...(43) Violated in 0 structures by 0.00 A. Peak 2628 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.71 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.9-4.0 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.5-3.9 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 93 99 95 99 3.3-4.3 710=31, 2617/3.0=29...(30) HB3 GLU 81 - HD3 LYS 85 far 5 93 5 - 3.5-5.5 HB2 GLU 81 - HD2 LYS 85 far 0 83 0 - 4.4-5.9 HB2 GLU 81 - HD3 LYS 85 far 0 75 0 - 4.7-6.9 HD2 LYS 86 - HD3 LYS 85 far 0 79 0 - 6.5-8.5 HD2 LYS 86 - HD2 LYS 85 far 0 87 0 - 7.3-8.7 HG3 ARG 89 - HD3 LYS 85 far 0 94 0 - 8.9-12.8 HG3 ARG 89 - HD2 LYS 85 far 0 99 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2629 from aliabs.peaks (1.86, 1.57, 28.74 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.5-3.7 3.6=100 HB3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.0-3.5 3.6=100 HB3 LYS 76 + HD2 LYS 85 OK 36 99 45 81 4.6-5.5 2477/8818=21, 2600=18...(17) HB3 LYS 76 - HD3 LYS 85 far 0 93 0 - 5.4-6.8 HB3 LEU 126 - HD2 LYS 85 far 0 100 0 - 9.3-10.6 HB3 LEU 126 - HD3 LYS 85 far 0 95 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2630 from aliabs.peaks (1.33, 1.57, 28.74 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 3.0=100 HG LEU 87 - HD2 LYS 85 poor 19 76 25 - 3.3-6.7 HG LEU 87 - HD3 LYS 85 poor 17 68 25 - 3.0-7.0 HD3 LYS 76 - HD2 LYS 85 far 0 71 0 - 4.8-8.6 HD3 LYS 76 - HD3 LYS 85 far 0 63 0 - 5.3-9.4 HG12 ILE 83 - HD2 LYS 85 far 0 95 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2631 from aliabs.peaks (1.53, 1.57, 28.74 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-2.5 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 3.0=100 HG3 LYS 76 - HD2 LYS 85 far 0 100 0 - 5.4-7.1 HD2 LYS 76 - HD2 LYS 85 far 0 92 0 - 6.0-7.2 HG3 LYS 76 - HD3 LYS 85 far 0 95 0 - 6.1-7.9 HD2 LYS 76 - HD3 LYS 85 far 0 84 0 - 6.6-8.1 QB ALA 135 - HD2 LYS 85 far 0 98 0 - 7.2-8.6 QB ALA 135 - HD3 LYS 85 far 0 92 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 2632 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 85 + HD2 LYS 85 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 93 93 - 100 Peak 2633 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 85 + HD2 LYS 85 OK 99 99 - 100 HD3 LYS 85 + HD3 LYS 85 OK 96 96 - 100 Reference assignment not found: HD3 LYS 85 - HD2 LYS 85 Peak 2634 from aliabs.peaks (2.95, 1.57, 28.74 ppm; 5.09 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2635 from aliabs.peaks (2.94, 1.57, 28.74 ppm; 3.75 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2638 from aliabs.peaks (4.23, 1.57, 28.74 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 85 + HD3 LYS 85 OK 100 100 100 100 3.6-4.9 2573/3.0=93, 2574/3.0=83...(41) HA LYS 85 + HD2 LYS 85 OK 96 96 100 100 4.5-5.3 2573/3.0=93, 2574/3.0=83...(43) Violated in 0 structures by 0.00 A. Peak 2639 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.63 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.5-3.9 3.6=100 HB2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.9-4.0 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 87 93 95 99 3.3-4.3 710=36, 2617/3.0=28...(30) HB3 GLU 81 - HD3 LYS 85 far 5 99 5 - 3.5-5.5 HB2 GLU 81 - HD2 LYS 85 far 0 75 0 - 4.4-5.9 HB2 GLU 81 - HD3 LYS 85 far 0 83 0 - 4.7-6.9 HD2 LYS 86 - HD3 LYS 85 far 0 87 0 - 6.5-8.5 HD2 LYS 86 - HD2 LYS 85 far 0 79 0 - 7.3-8.7 HG3 ARG 89 - HD3 LYS 85 far 0 99 0 - 8.9-12.8 HG3 ARG 89 - HD2 LYS 85 far 0 94 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2640 from aliabs.peaks (1.86, 1.57, 28.74 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.0-3.5 3.6=100 HB3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.5-3.7 3.6=100 HB3 LYS 76 - HD2 LYS 85 far 0 93 0 - 4.6-5.5 HB3 LYS 76 - HD3 LYS 85 far 0 99 0 - 5.4-6.8 HB3 LEU 126 - HD2 LYS 85 far 0 95 0 - 9.3-10.6 HB3 LEU 126 - HD3 LYS 85 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2641 from aliabs.peaks (1.33, 1.57, 28.74 ppm; 3.62 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.5-3.0 3.0=100 HG LEU 87 - HD3 LYS 85 poor 19 76 25 - 3.0-7.0 HG LEU 87 - HD2 LYS 85 poor 17 68 25 - 3.3-6.7 HD3 LYS 76 - HD2 LYS 85 far 0 63 0 - 4.8-8.6 HD3 LYS 76 - HD3 LYS 85 far 0 71 0 - 5.3-9.4 HG12 ILE 83 - HD2 LYS 85 far 0 87 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2642 from aliabs.peaks (1.53, 1.57, 28.74 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-2.5 3.0=100 HG3 LYS 76 - HD2 LYS 85 far 0 95 0 - 5.4-7.1 HD2 LYS 76 - HD2 LYS 85 far 0 84 0 - 6.0-7.2 HG3 LYS 76 - HD3 LYS 85 far 0 100 0 - 6.1-7.9 HD2 LYS 76 - HD3 LYS 85 far 0 92 0 - 6.6-8.1 QB ALA 135 - HD2 LYS 85 far 0 92 0 - 7.2-8.6 QB ALA 135 - HD3 LYS 85 far 0 98 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 2643 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 85 + HD3 LYS 85 OK 99 99 - 100 HD2 LYS 85 + HD2 LYS 85 OK 96 96 - 100 Reference assignment not found: HD2 LYS 85 - HD3 LYS 85 Peak 2644 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 85 + HD3 LYS 85 OK 100 100 - 100 HD2 LYS 85 + HD2 LYS 85 OK 93 93 - 100 Peak 2645 from aliabs.peaks (2.95, 1.57, 28.74 ppm; 4.82 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2646 from aliabs.peaks (2.94, 1.57, 28.74 ppm; 3.57 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2649 from aliabs.peaks (4.23, 2.95, 41.80 ppm; 4.78 A): 6 out of 9 assignments used, quality = 1.00: HA PHE 45 + HE2 LYS 48 OK 91 94 100 96 2.3-5.0 10469/3.6=56...(8) HA PHE 45 + HE3 LYS 48 OK 86 94 95 96 3.6-5.7 10469/3.6=56...(8) * HA LYS 85 + HE2 LYS 85 OK 80 100 80 100 4.2-5.8 2573/3.5=85, 2574/3.5=74...(41) HA LYS 93 + HE2 LYS 93 OK 69 99 70 100 4.6-5.7 3017/3.0=81, 3046/3.8=77...(31) HA LYS 93 + HE3 LYS 93 OK 55 91 60 100 4.4-5.6 3017/3.0=81, 3046/3.8=77...(31) HA LYS 85 + HE3 LYS 85 OK 44 99 45 100 2.9-6.0 2573/3.5=85, 2574/3.5=74...(39) HB THR 92 - HE3 LYS 93 far 0 73 0 - 7.9-8.9 HB THR 92 - HE2 LYS 93 far 0 83 0 - 8.6-9.0 HA2 GLY 50 - HE3 LYS 48 far 0 75 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2650 from aliabs.peaks (1.72, 2.95, 41.80 ppm; 4.37 A): 8 out of 18 assignments used, quality = 1.00: * HB2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-5.0 4.8=74, 3.0/2652=39...(49) HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 87 87 100 100 2.4-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 67 97 70 99 3.5-6.2 2617/3.5=34, 710/2.9=31...(23) HB2 LYS 85 + HE3 LYS 85 OK 59 99 60 100 3.2-5.1 4.8=74, 3.0/2652=39...(49) HB3 GLU 81 + HE2 LYS 85 OK 44 99 45 99 4.0-6.2 2617/3.5=34, 710/2.9=31...(23) HB2 GLU 81 + HE2 LYS 85 OK 37 83 45 100 4.7-7.5 ~8779=28, ~8779=27...(29) HB2 GLU 81 + HE3 LYS 85 OK 36 80 45 100 4.6-7.4 ~8779=28, ~8779=27...(29) HG3 ARG 89 - HE2 LYS 93 far 0 99 0 - 6.0-11.4 HB2 ARG 49 - HE2 LYS 48 far 0 78 0 - 6.2-10.6 HG3 ARG 89 - HE3 LYS 93 far 0 92 0 - 6.4-10.9 HB2 ARG 49 - HE3 LYS 48 far 0 78 0 - 6.4-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 87 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 84 0 - 7.3-9.8 HG3 ARG 89 - HE2 LYS 85 far 0 99 0 - 8.4-14.9 HG3 ARG 89 - HE3 LYS 85 far 0 98 0 - 8.9-15.1 HB3 LEU 95 - HE3 LYS 93 far 0 81 0 - 9.0-11.5 HB3 LEU 95 - HE2 LYS 93 far 0 90 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2651 from aliabs.peaks (1.86, 2.95, 41.80 ppm; 4.57 A): 10 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.0-4.2 4.8=84, 2640/2.9=42...(46) HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=82, 2.9/1220=29...(38) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.1-4.6 4.8=84, 2640/2.9=42...(43) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.8-4.6 4.9=82, 1155/3.0=24...(39) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.3-4.7 4.9=82, 2.9/1220=29...(39) HB2 LYS 48 + HE2 LYS 48 OK 85 100 85 100 3.7-5.5 4.9=82, 2264/3.6=27...(38) HB2 LYS 93 + HE2 LYS 93 OK 76 76 100 100 4.0-5.0 5.1=70, ~3070=58...(50) HB3 LYS 93 + HE2 LYS 93 OK 71 71 100 100 4.0-4.7 5.1=70, ~3069=59...(49) HB3 LYS 93 + HE3 LYS 93 OK 59 62 95 100 4.1-5.5 5.1=70, ~3069=59...(50) HB2 LYS 93 + HE3 LYS 93 OK 56 66 85 100 4.0-5.2 5.1=70, ~3070=58...(50) HB3 LYS 76 - HE3 LYS 85 far 15 97 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 0 99 0 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2652 from aliabs.peaks (1.33, 2.95, 41.80 ppm; 3.47 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 85 + HE2 LYS 85 OK 99 100 100 99 2.0-3.7 3.5=99 HG2 LYS 85 + HE3 LYS 85 OK 98 99 100 99 2.1-3.8 3.5=99 HG LEU 87 - HE3 LYS 85 far 0 73 0 - 4.5-7.7 HG LEU 87 - HE2 LYS 85 far 0 76 0 - 4.7-8.0 HD3 LYS 76 - HE3 LYS 85 far 0 68 0 - 6.3-10.5 HD3 LYS 76 - HE2 LYS 85 far 0 71 0 - 6.5-10.4 HB3 ARG 49 - HE3 LYS 48 far 0 60 0 - 6.6-9.8 HB3 ARG 49 - HE2 LYS 48 far 0 60 0 - 7.4-10.0 QB ALA 60 - HE3 LYS 93 far 0 93 0 - 9.4-11.8 HG12 ILE 83 - HE2 LYS 85 far 0 95 0 - 9.6-12.4 HG12 ILE 83 - HE3 LYS 85 far 0 92 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2653 from aliabs.peaks (1.53, 2.95, 41.80 ppm; 3.77 A increased from 3.55 A): 4 out of 11 assignments used, quality = 1.00: * HG3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.8-4.2 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.6-4.0 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.5-4.0 3.8=99, 3052/3.0=71...(34) HG2 LYS 93 + HE3 LYS 93 OK 88 88 100 100 2.8-3.9 3.8=99, 3052/3.0=71...(34) HG3 LYS 76 - HE3 LYS 85 far 0 98 0 - 4.9-9.1 HD2 LYS 76 - HE3 LYS 85 far 0 89 0 - 5.0-9.5 HG3 LYS 76 - HE2 LYS 85 far 0 100 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 92 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 98 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 96 0 - 6.7-8.7 HB2 GLU 122 - HE2 LYS 48 far 0 100 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 2654 from aliabs.peaks (1.57, 2.95, 41.80 ppm; 3.53 A): 6 out of 12 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HG2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 2.5-4.0 3.8=81, 3082/3.0=45...(34) HG2 LYS 93 + HE3 LYS 93 OK 59 59 100 100 2.8-3.9 3.8=81, 3082/3.0=45...(34) HD2 LYS 76 - HE3 LYS 85 far 0 75 0 - 5.0-9.5 HD2 LYS 76 - HE2 LYS 85 far 0 78 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 63 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 60 0 - 6.7-8.7 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2655 from aliabs.peaks (1.57, 2.95, 41.80 ppm; 3.52 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HB2 LEU 126 - HE3 LYS 85 far 0 98 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2656 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 90 90 - 100 Peak 2657 from aliabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 93 93 - 100 Reference assignment not found: HE3 LYS 85 - HE2 LYS 85 Peak 2660 from aliabs.peaks (4.23, 2.94, 41.80 ppm; 5.31 A): 6 out of 9 assignments used, quality = 1.00: HA LYS 85 + HE2 LYS 85 OK 99 99 100 100 4.2-5.8 2573/3.5=94, 2574/3.5=85...(41) HA LYS 93 + HE3 LYS 93 OK 97 97 100 100 4.4-5.6 3017/3.0=90, 3046/3.8=87...(31) HA LYS 93 + HE2 LYS 93 OK 96 96 100 100 4.6-5.7 3017/3.0=90, 3046/3.8=87...(31) HA PHE 45 + HE3 LYS 48 OK 92 94 100 99 3.6-5.7 10469/3.6=67...(8) HA PHE 45 + HE2 LYS 48 OK 88 89 100 99 2.3-5.0 10469/3.6=67...(8) * HA LYS 85 + HE3 LYS 85 OK 85 100 85 100 2.9-6.0 2573/3.5=94, 2574/3.5=85...(39) HB THR 92 - HE3 LYS 93 far 0 81 0 - 7.9-8.9 HB THR 92 - HE2 LYS 93 far 0 78 0 - 8.6-9.0 HA2 GLY 50 - HE3 LYS 48 far 0 75 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2661 from aliabs.peaks (1.72, 2.94, 41.80 ppm; 4.53 A): 8 out of 18 assignments used, quality = 1.00: * HB2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 3.2-5.1 4.8=83, 3.0/2652=40...(49) HB2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-5.0 4.8=83, 3.0/2652=40...(49) HD2 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.4-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 69 99 70 100 3.5-6.2 2617/3.5=36, 710/2.9=32...(23) HB3 GLU 81 + HE2 LYS 85 OK 48 97 50 100 4.0-6.2 2617/3.5=36, 710/2.9=32...(24) HB2 GLU 81 + HE3 LYS 85 OK 41 83 50 100 4.6-7.4 ~8779=30, ~8779=30...(29) HB2 GLU 81 + HE2 LYS 85 OK 36 80 45 100 4.7-7.5 ~8779=30, ~8779=30...(29) HG3 ARG 89 - HE2 LYS 93 far 0 97 0 - 6.0-11.4 HB2 ARG 49 - HE2 LYS 48 far 0 72 0 - 6.2-10.6 HG3 ARG 89 - HE3 LYS 93 far 0 98 0 - 6.4-10.9 HB2 ARG 49 - HE3 LYS 48 far 0 77 0 - 6.4-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 84 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 87 0 - 7.3-9.8 HG3 ARG 89 - HE2 LYS 85 far 0 98 0 - 8.4-14.9 HG3 ARG 89 - HE3 LYS 85 far 0 99 0 - 8.9-15.1 HB3 LEU 95 - HE3 LYS 93 far 0 89 0 - 9.0-11.5 HB3 LEU 95 - HE2 LYS 93 far 0 86 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2662 from aliabs.peaks (1.86, 2.94, 41.80 ppm; 5.62 A): 11 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.1-4.6 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.4-5.0 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.0-4.2 4.8=100 HB3 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.3-4.7 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 97 97 100 100 3.7-5.5 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 2.8-4.6 4.9=100 HB2 LYS 93 + HE3 LYS 93 OK 74 74 100 100 4.0-5.2 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 72 72 100 100 4.0-5.0 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 69 69 100 100 4.1-5.5 5.1=100 HB3 LYS 93 + HE2 LYS 93 OK 67 67 100 100 4.0-4.7 5.1=100 HB3 LYS 76 + HE3 LYS 85 OK 45 99 55 82 3.8-8.3 2600/2.9=22...(12) HB3 LYS 76 - HE2 LYS 85 poor 19 97 20 - 5.3-7.7 HB3 LEU 126 - HE3 LYS 85 far 0 100 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2663 from aliabs.peaks (1.33, 2.94, 41.80 ppm; 3.56 A increased from 3.35 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.1-3.8 3.5=100 HG2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.0-3.7 3.5=100 HG LEU 87 - HE3 LYS 85 far 0 76 0 - 4.5-7.7 HG LEU 87 - HE2 LYS 85 far 0 73 0 - 4.7-8.0 HD3 LYS 76 - HE3 LYS 85 far 0 71 0 - 6.3-10.5 HD3 LYS 76 - HE2 LYS 85 far 0 68 0 - 6.5-10.4 HB3 ARG 49 - HE3 LYS 48 far 0 59 0 - 6.6-9.8 HB3 ARG 49 - HE2 LYS 48 far 0 55 0 - 7.4-10.0 QB ALA 60 - HE3 LYS 93 far 0 99 0 - 9.4-11.8 HG12 ILE 83 - HE2 LYS 85 far 0 92 0 - 9.6-12.4 HG12 ILE 83 - HE3 LYS 85 far 0 95 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2664 from aliabs.peaks (1.53, 2.94, 41.80 ppm; 3.86 A increased from 3.43 A): 4 out of 11 assignments used, quality = 1.00: * HG3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.6-4.0 3.5=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.8-4.2 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 95 95 100 100 2.8-3.9 3.8=100 HG2 LYS 93 + HE2 LYS 93 OK 93 93 100 100 2.5-4.0 3.8=100 HG3 LYS 76 - HE3 LYS 85 far 0 100 0 - 4.9-9.1 HD2 LYS 76 - HE3 LYS 85 far 0 92 0 - 5.0-9.5 HG3 LYS 76 - HE2 LYS 85 far 0 98 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 89 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 96 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 6.7-8.7 HB2 GLU 122 - HE2 LYS 48 far 0 97 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 2665 from aliabs.peaks (1.57, 2.94, 41.80 ppm; 3.33 A): 6 out of 12 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.3-3.0 2.9=100 HG2 LYS 93 + HE3 LYS 93 OK 66 66 100 99 2.8-3.9 3.8=68, 3082/3.0=41...(34) HG2 LYS 93 + HE2 LYS 93 OK 51 64 80 99 2.5-4.0 3.8=68, 3082/3.0=41...(34) HD2 LYS 76 - HE3 LYS 85 far 0 78 0 - 5.0-9.5 HD2 LYS 76 - HE2 LYS 85 far 0 75 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 60 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 63 0 - 6.7-8.7 HB2 LEU 126 - HE3 LYS 85 far 0 100 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2666 from aliabs.peaks (1.57, 2.94, 41.80 ppm; 3.32 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2667 from aliabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 99 99 - 100 HE2 LYS 93 + HE2 LYS 93 OK 98 98 - 100 HE2 LYS 48 + HE2 LYS 48 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 Reference assignment not found: HE2 LYS 85 - HE3 LYS 85 Peak 2668 from aliabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 99 99 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 95 95 - 100 Peak 2671 from aliabs.peaks (3.95, 3.95, 57.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 86 + HA LYS 86 OK 100 100 - 100 Peak 2672 from aliabs.peaks (1.92, 3.95, 57.01 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG13 ILE 83 - HA LYS 86 far 0 99 0 - 5.6-6.5 HB2 ARG 89 - HA LYS 86 far 0 97 0 - 6.4-8.9 HB3 ARG 89 - HA LYS 86 far 0 78 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 2673 from aliabs.peaks (2.19, 3.95, 57.01 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from aliabs.peaks (1.39, 3.95, 57.01 ppm; 4.24 A increased from 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.5-4.1 3.9=100 HB VAL 82 - HA LYS 86 far 0 100 0 - 5.7-6.1 HB2 ARG 109 - HA LYS 86 far 0 100 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 2675 from aliabs.peaks (1.46, 3.95, 57.01 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: * HG3 LYS 86 + HA LYS 86 OK 99 100 100 99 2.4-3.5 3.9=99 HG12 ILE 91 - HA LYS 86 far 0 71 0 - 6.8-7.4 HB2 LYS 76 - HA LYS 86 far 0 96 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 2676 from aliabs.peaks (1.70, 3.95, 57.01 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.5-4.0 2726=100, 1.8/2737=93...(28) HB2 LYS 85 + HA LYS 86 OK 65 87 75 99 4.7-5.3 4.6/6979=62...(12) HG3 ARG 89 - HA LYS 86 far 0 73 0 - 6.0-9.3 HB3 ARG 109 - HA LYS 86 far 0 81 0 - 6.1-8.4 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 8.0-8.3 HB3 ARG 144 - HA LYS 86 far 0 60 0 - 9.3-18.6 Violated in 0 structures by 0.00 A. Peak 2677 from aliabs.peaks (1.80, 3.95, 57.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.3-4.6 2737=100, 1.8/2726=82...(27) Violated in 2 structures by 0.03 A. Peak 2678 from aliabs.peaks (3.06, 3.95, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.2 6.3=100 HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.9 6.3=100 HB3 TRP 88 + HA LYS 86 OK 92 98 100 94 3.8-6.0 4.0/11698=47...(11) Violated in 0 structures by 0.00 A. Peak 2679 from aliabs.peaks (3.06, 3.95, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.9 6.3=100 HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.2 6.3=100 HB3 TRP 88 + HA LYS 86 OK 91 97 100 94 3.8-6.0 4.0/11698=47...(11) Violated in 0 structures by 0.00 A. Peak 2680 from aliabs.peaks (8.12, 3.95, 57.01 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HA LYS 86 OK 100 100 100 100 2.7-2.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 2682 from aliabs.peaks (3.95, 1.92, 28.31 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 86 - HG13 ILE 83 far 0 71 0 - 5.6-6.5 HA LYS 86 - HB2 ARG 89 far 0 60 0 - 6.4-8.9 HA PHE 106 - HG13 ILE 83 far 0 69 0 - 7.0-8.3 HA PHE 106 - HB2 LYS 86 far 0 99 0 - 7.7-10.2 HA TYR 112 - HG13 ILE 83 far 0 50 0 - 9.0-9.6 HA3 GLY 94 - HB2 ARG 89 far 0 56 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2683 from aliabs.peaks (1.92, 1.92, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 86 + HB2 LYS 86 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 69 69 - 100 HB2 ARG 89 + HB2 ARG 89 OK 55 55 - 100 Peak 2684 from aliabs.peaks (2.19, 1.92, 28.31 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 86 - HB2 ARG 89 far 0 60 0 - 5.8-9.2 HB2 MET 113 - HG13 ILE 83 far 0 69 0 - 6.6-8.5 HB3 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 2685 from aliabs.peaks (1.39, 1.92, 28.31 ppm; 4.32 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.2-2.4 2.9=100 HB VAL 82 + HG13 ILE 83 OK 71 71 100 100 3.0-3.4 11115=70, 6906/6913=65...(17) HB2 ARG 109 - HG13 ILE 83 far 7 71 10 - 3.6-6.0 HG LEU 132 - HG13 ILE 83 far 0 63 0 - 6.6-7.1 HG3 LYS 93 - HB2 ARG 89 far 0 37 0 - 7.3-9.6 HG2 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.6-11.1 HB VAL 82 - HB2 LYS 86 far 0 100 0 - 8.2-8.8 HG2 LYS 86 - HG13 ILE 83 far 0 71 0 - 8.4-9.6 HB2 ARG 109 - HB2 LYS 86 far 0 100 0 - 9.5-11.5 HB VAL 82 - HB2 ARG 89 far 0 60 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2686 from aliabs.peaks (1.46, 1.92, 28.31 ppm; 4.25 A): 1 out of 11 assignments used, quality = 1.00: * HG3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 HG12 ILE 91 - HB2 ARG 89 far 0 36 0 - 5.7-6.7 HG3 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.6-8.4 HG12 ILE 91 - HG13 ILE 83 far 0 43 0 - 7.6-8.4 HG3 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.9-11.0 HB2 LYS 76 - HG13 ILE 83 far 0 64 0 - 8.1-8.8 HG12 ILE 91 - HB2 LYS 86 far 0 71 0 - 8.1-9.3 QB ALA 134 - HG13 ILE 83 far 0 52 0 - 8.4-9.0 HB2 LYS 76 - HB2 ARG 89 far 0 54 0 - 8.9-10.9 HG13 ILE 101 - HB2 ARG 89 far 0 29 0 - 8.9-11.9 HB2 LYS 76 - HB2 LYS 86 far 0 96 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2687 from aliabs.peaks (1.70, 1.92, 28.31 ppm; 4.27 A): 3 out of 15 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.5-3.8 3.5=100 HG3 ARG 89 + HB2 ARG 89 OK 37 37 100 100 2.4-3.0 2.8=100 HB3 ARG 109 + HG13 ILE 83 OK 37 50 75 98 4.1-5.2 ~9861=46, ~11043=37...(16) HD2 LYS 93 - HB2 ARG 89 far 0 59 0 - 4.9-10.0 HB2 LYS 85 - HB2 LYS 86 far 0 87 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 73 0 - 5.3-8.8 HB3 GLU 81 - HG13 ILE 83 far 0 41 0 - 6.1-6.9 HD2 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.3-8.4 HB2 LYS 85 - HG13 ILE 83 far 0 55 0 - 7.3-8.6 HB2 LYS 85 - HB2 ARG 89 far 0 46 0 - 7.9-10.3 HB3 ARG 109 - HB2 LYS 86 far 0 81 0 - 8.1-11.1 HD2 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.4-11.6 HG LEU 97 - HB2 ARG 89 far 0 48 0 - 8.7-9.8 HB3 ARG 144 - HB2 LYS 86 far 0 60 0 - 8.7-18.1 HB3 GLU 81 - HB2 LYS 86 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2688 from aliabs.peaks (1.80, 1.92, 28.31 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.4-3.9 3.5=100 HB VAL 80 - HG13 ILE 83 far 0 37 0 - 5.3-6.7 HD3 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.7-9.6 HG LEU 72 - HB2 ARG 89 far 0 48 0 - 8.2-9.8 HD3 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.3-11.5 HB3 LEU 72 - HB2 ARG 89 far 0 57 0 - 9.8-10.9 Violated in 1 structures by 0.00 A. Peak 2689 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 3 out of 9 assignments used, quality = 1.00: HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.9-5.4 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 43 98 60 73 4.9-7.7 7017/8934=43...(5) HB3 TRP 88 - HB2 ARG 89 lone 9 57 100 16 4.5-6.3 7017/8934=14 HB3 TRP 88 - HG13 ILE 83 far 3 67 5 - 6.2-8.3 HE2 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.1-8.0 HA2 GLY 78 - HG13 ILE 83 far 0 60 0 - 7.2-8.2 HE3 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.9-9.6 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2690 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 3 out of 9 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.9-5.4 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 42 97 60 72 4.9-7.7 7017/8934=43...(5) HB3 TRP 88 - HB2 ARG 89 lone 9 56 100 16 4.5-6.3 7017/8934=14 HB3 TRP 88 - HG13 ILE 83 far 3 66 5 - 6.2-8.3 HE2 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.1-8.0 HA2 GLY 78 - HG13 ILE 83 far 0 59 0 - 7.2-8.2 HE3 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.9-9.6 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2693 from aliabs.peaks (3.95, 2.19, 28.31 ppm; 4.02 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 129 + HG2 PRO 129 OK 57 57 100 100 2.3-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 33 33 100 100 2.3-2.7 2.3=100 HA LEU 29 - HB2 GLN 25 far 0 92 0 - 5.7-6.9 HA PHE 106 - HB3 LYS 86 far 0 99 0 - 7.5-9.9 HA3 GLY 143 - HB3 LYS 86 far 0 93 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 2694 from aliabs.peaks (1.92, 2.19, 28.31 ppm; 3.57 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 24 - HB2 GLN 25 far 0 62 0 - 4.5-6.0 HG3 PRO 12 - HB2 GLN 25 far 0 92 0 - 5.4-19.6 HB2 ARG 89 - HB3 LYS 86 far 0 97 0 - 5.8-9.2 HG2 PRO 12 - HB2 GLN 25 far 0 57 0 - 6.1-18.2 HB3 ARG 89 - HB3 LYS 86 far 0 78 0 - 6.3-9.4 HB3 LEU 132 - HG2 PRO 129 far 0 46 0 - 6.4-6.9 HB2 PRO 118 - HG2 PRO 129 far 0 54 0 - 6.7-9.3 HB2 GLN 62 - HB2 GLN 25 far 0 60 0 - 7.2-8.4 HG13 ILE 83 - HB3 LYS 86 far 0 99 0 - 7.6-9.0 HB2 MET 59 - HB2 GLN 25 far 0 87 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 2695 from aliabs.peaks (2.19, 2.19, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB3 LYS 86 OK 100 100 - 100 HB2 GLN 25 + HB2 GLN 25 OK 88 88 - 100 HG2 PRO 129 + HG2 PRO 129 OK 52 52 - 100 Peak 2696 from aliabs.peaks (1.39, 2.19, 28.31 ppm; 4.08 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 HB VAL 82 - HB3 LYS 86 far 0 100 0 - 7.9-8.6 HB2 ARG 109 - HB3 LYS 86 far 0 100 0 - 8.2-11.3 HG LEU 132 - HG2 PRO 129 far 0 49 0 - 8.4-9.1 HB3 LEU 39 - HB2 GLN 25 far 0 82 0 - 8.9-11.4 HB2 ARG 35 - HB2 GLN 25 far 0 80 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 2697 from aliabs.peaks (1.46, 2.19, 28.31 ppm; 4.18 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.9-3.0 2.9=100 HG2 LYS 24 - HB2 GLN 25 far 0 71 0 - 5.0-7.5 HB3 LEU 29 - HB2 GLN 25 far 0 71 0 - 7.1-8.9 HG12 ILE 91 - HB3 LYS 86 far 0 71 0 - 8.2-9.4 HB2 LYS 76 - HB3 LYS 86 far 0 96 0 - 9.2-10.2 HB3 LEU 66 - HB2 GLN 25 far 0 91 0 - 9.2-12.2 QB ALA 134 - HG2 PRO 129 far 0 41 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2698 from aliabs.peaks (1.70, 2.19, 28.31 ppm; 4.26 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.2-2.9 3.5=100 HG LEU 26 + HB2 GLN 25 OK 28 86 35 92 3.9-6.0 6083/4.6=48...(14) HB2 LYS 85 - HB3 LYS 86 far 0 87 0 - 5.0-6.4 HG3 ARG 89 - HB3 LYS 86 far 0 73 0 - 5.3-9.4 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 7.1-9.8 HB3 ARG 144 - HB3 LYS 86 far 0 60 0 - 7.5-16.8 HB3 LEU 95 - HB2 GLN 25 far 0 92 0 - 8.8-10.4 HB3 GLU 81 - HB3 LYS 86 far 0 68 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2699 from aliabs.peaks (1.80, 2.19, 28.31 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-3.2 3.5=100 HB2 LYS 24 - HB2 GLN 25 far 0 80 0 - 6.1-6.8 HB2 MET 11 - HB2 GLN 25 far 0 78 0 - 8.6-19.2 HB3 MET 59 - HB2 GLN 25 far 0 64 0 - 8.7-12.5 HB3 MET 68 - HB2 GLN 25 far 0 66 0 - 9.1-11.3 HG LEU 39 - HB2 GLN 25 far 0 52 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2700 from aliabs.peaks (3.06, 2.19, 28.31 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.1-4.6 4.9=100 * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.5-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 71 98 95 76 4.3-8.4 4.0/2692=32, 2678/3.0=27...(6) HB2 TYR 27 + HB2 GLN 25 OK 66 91 100 73 6.2-6.9 290/4.6=38, 11367/2.9=33...(5) HB3 ASP 65 - HB2 GLN 25 poor 19 62 30 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 2701 from aliabs.peaks (3.06, 2.19, 28.31 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.1-4.6 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.5-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 70 97 95 76 4.3-8.4 4.0/2692=32, 2678/3.0=27...(6) HB2 TYR 27 + HB2 GLN 25 OK 67 91 100 74 6.2-6.9 290/4.6=38, 11367/2.9=33...(6) HB3 ASP 65 - HB2 GLN 25 poor 19 64 30 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 2704 from aliabs.peaks (3.95, 1.39, 24.82 ppm; 4.28 A increased from 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.5-4.1 3.9=100 HA PHE 106 - HG2 LYS 86 far 0 99 0 - 8.0-10.8 HA3 GLY 143 - HG2 LYS 86 far 0 93 0 - 9.0-13.3 HA LEU 29 - HG2 LYS 36 far 0 56 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2705 from aliabs.peaks (1.92, 1.39, 24.82 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 ARG 89 - HG2 LYS 86 far 0 97 0 - 7.6-11.1 HB3 ARG 89 - HG2 LYS 86 far 0 78 0 - 8.1-11.2 HG13 ILE 83 - HG2 LYS 86 far 0 99 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2706 from aliabs.peaks (2.19, 1.39, 24.82 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 HG LEU 29 - HG2 LYS 36 far 0 27 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2707 from aliabs.peaks (1.39, 1.39, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HG2 LYS 86 OK 100 100 - 100 HG2 LYS 36 + HG2 LYS 36 OK 49 49 - 100 Peak 2708 from aliabs.peaks (1.46, 1.39, 24.82 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HG2 LYS 36 far 0 40 0 - 7.9-11.9 HG2 LYS 24 - HG2 LYS 36 far 0 40 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 2709 from aliabs.peaks (1.70, 1.39, 24.82 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LYS 85 - HG2 LYS 86 far 0 87 0 - 6.2-7.0 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 7.3-11.1 HB3 ARG 144 - HG2 LYS 86 far 0 60 0 - 7.5-16.4 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 8.5-11.6 HG3 ARG 141 - HG2 LYS 86 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2710 from aliabs.peaks (1.80, 1.39, 24.82 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 36 + HG2 LYS 36 OK 38 38 100 100 2.2-3.0 2.9=100 HG LEU 39 - HG2 LYS 36 far 0 28 0 - 6.9-8.5 HD2 LYS 34 - HG2 LYS 36 far 0 53 0 - 7.1-10.1 HD3 LYS 34 - HG2 LYS 36 far 0 56 0 - 7.9-10.5 HB3 ARG 145 - HG2 LYS 86 far 0 98 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 2711 from aliabs.peaks (3.06, 1.39, 24.82 ppm; 4.46 A): 2 out of 7 assignments used, quality = 1.00: HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.1-3.7 3.9=100 * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.1-3.8 3.9=100 HB2 TYR 27 - HG2 LYS 36 far 0 55 0 - 6.6-9.1 HB3 TRP 88 - HG2 LYS 86 far 0 98 0 - 6.8-9.6 HE3 LYS 34 - HG2 LYS 36 far 0 54 0 - 8.2-12.0 HB3 ASP 30 - HG2 LYS 36 far 0 53 0 - 8.9-12.6 HE2 LYS 34 - HG2 LYS 36 far 0 51 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 2712 from aliabs.peaks (3.06, 1.39, 24.82 ppm; 4.46 A): 2 out of 7 assignments used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.1-3.7 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.1-3.8 3.9=100 HB2 TYR 27 - HG2 LYS 36 far 0 55 0 - 6.6-9.1 HB3 TRP 88 - HG2 LYS 86 far 0 97 0 - 6.8-9.6 HE3 LYS 34 - HG2 LYS 36 far 0 55 0 - 8.2-12.0 HB3 ASP 30 - HG2 LYS 36 far 0 53 0 - 8.9-12.6 HE2 LYS 34 - HG2 LYS 36 far 0 52 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 2715 from aliabs.peaks (3.95, 1.46, 24.82 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-3.5 2675=100, 6979/6983=65...(19) HA PHE 106 - HG3 LYS 86 far 0 99 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 2716 from aliabs.peaks (1.92, 1.46, 24.82 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.5-2.7 2.9=100 HG13 ILE 83 - HG3 LYS 86 far 0 99 0 - 6.6-8.4 HB2 ARG 89 - HG3 LYS 86 far 0 97 0 - 7.9-11.0 HB3 ARG 89 - HG3 LYS 86 far 0 78 0 - 8.5-11.1 HB ILE 136 - HG3 LYS 86 far 0 95 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2717 from aliabs.peaks (2.19, 1.46, 24.82 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.9-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2718 from aliabs.peaks (1.39, 1.46, 24.82 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HG3 LYS 86 far 0 100 0 - 7.4-8.5 HB2 ARG 109 - HG3 LYS 86 far 0 100 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 2719 from aliabs.peaks (1.46, 1.46, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG3 LYS 86 OK 100 100 - 100 Peak 2720 from aliabs.peaks (1.70, 1.46, 24.82 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 85 - HG3 LYS 86 far 0 87 0 - 4.7-6.3 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 7.1-11.3 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 7.5-10.9 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 8.8-9.5 HB3 ARG 144 - HG3 LYS 86 far 0 60 0 - 9.1-17.8 Violated in 0 structures by 0.00 A. Peak 2721 from aliabs.peaks (1.80, 1.46, 24.82 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2722 from aliabs.peaks (3.06, 1.46, 24.82 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=100 * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 98 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2723 from aliabs.peaks (3.06, 1.46, 24.82 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 97 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2726 from aliabs.peaks (3.95, 1.70, 29.40 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.5-4.0 2676=95, 2737/1.8=82...(28) HA3 GLY 94 - HD2 LYS 93 far 0 62 0 - 5.1-7.7 HA PHE 106 - HD2 LYS 86 far 0 99 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2727 from aliabs.peaks (1.92, 1.70, 29.40 ppm; 3.96 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 3.5-3.8 3.5=100 HB3 ARG 89 - HD2 LYS 93 far 0 45 0 - 4.8-8.4 HB2 ARG 89 - HD2 LYS 93 far 0 61 0 - 4.9-10.0 QE MET 68 - HD2 LYS 93 far 0 64 0 - 6.2-8.9 HG13 ILE 83 - HD2 LYS 86 far 0 99 0 - 6.3-8.4 HB2 ARG 89 - HD2 LYS 86 far 0 97 0 - 8.4-11.6 HB3 ARG 89 - HD2 LYS 86 far 0 78 0 - 9.0-11.8 HB3 PRO 98 - HD2 LYS 93 far 0 33 0 - 9.1-10.8 HB ILE 136 - HD2 LYS 86 far 0 95 0 - 9.2-11.5 HB2 ARG 140 - HD2 LYS 86 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2728 from aliabs.peaks (2.19, 1.70, 29.40 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2729 from aliabs.peaks (1.39, 1.70, 29.40 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 93 + HD2 LYS 93 OK 42 42 100 100 2.4-2.7 3.0=100 HB VAL 82 - HD2 LYS 86 far 0 100 0 - 7.1-8.7 HB2 ARG 109 - HD2 LYS 86 far 0 100 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 2730 from aliabs.peaks (1.46, 1.70, 29.40 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 91 - HD2 LYS 93 far 0 40 0 - 8.4-9.8 HB2 LYS 76 - HD2 LYS 86 far 0 96 0 - 9.0-10.0 QB ALA 134 - HD2 LYS 86 far 0 83 0 - 9.2-10.5 HG12 ILE 91 - HD2 LYS 86 far 0 71 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2731 from aliabs.peaks (1.70, 1.70, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 86 + HD2 LYS 86 OK 100 100 - 100 HD2 LYS 93 + HD2 LYS 93 OK 65 65 - 100 Peak 2732 from aliabs.peaks (1.80, 1.70, 29.40 ppm; 2.58 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 - HD2 LYS 93 far 0 53 0 - 6.6-8.1 HB3 LEU 72 - HD2 LYS 93 far 0 63 0 - 8.8-10.2 HB3 MET 68 - HD2 LYS 93 far 0 45 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 2733 from aliabs.peaks (3.06, 1.70, 29.40 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 98 0 - 5.9-9.7 HB3 TRP 88 - HD2 LYS 93 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2734 from aliabs.peaks (3.06, 1.70, 29.40 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 97 0 - 5.9-9.7 HB3 TRP 88 - HD2 LYS 93 far 0 62 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2737 from aliabs.peaks (3.95, 1.80, 29.40 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.90: * HA LYS 86 + HD3 LYS 86 OK 90 100 90 100 3.3-4.6 2677=78, 3.0/2739=68...(27) HA PHE 106 - HD3 LYS 86 far 0 99 0 - 7.5-10.9 HA3 GLY 143 - HD3 LYS 86 far 0 93 0 - 8.8-12.9 Violated in 2 structures by 0.08 A. Peak 2738 from aliabs.peaks (1.92, 1.80, 29.40 ppm; 3.84 A increased from 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.4-3.9 3.5=100 HG13 ILE 83 - HD3 LYS 86 far 0 99 0 - 6.7-9.6 HB2 ARG 89 - HD3 LYS 86 far 0 97 0 - 8.3-11.5 HB3 ARG 89 - HD3 LYS 86 far 0 78 0 - 8.8-11.8 HB2 ARG 140 - HD3 LYS 86 far 0 100 0 - 8.9-11.8 HB ILE 136 - HD3 LYS 86 far 0 95 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 2739 from aliabs.peaks (2.19, 1.80, 29.40 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-3.2 2699=94, 2728/1.8=80...(36) Violated in 0 structures by 0.00 A. Peak 2740 from aliabs.peaks (1.39, 1.80, 29.40 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 82 - HD3 LYS 86 far 0 100 0 - 7.4-9.9 HB2 ARG 109 - HD3 LYS 86 far 0 100 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2741 from aliabs.peaks (1.46, 1.80, 29.40 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 - HD3 LYS 86 far 0 96 0 - 9.1-11.5 QB ALA 134 - HD3 LYS 86 far 0 83 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2742 from aliabs.peaks (1.70, 1.80, 29.40 ppm; 2.64 A): 1 out of 7 assignments used, quality = 1.00: * HD2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 85 - HD3 LYS 86 far 0 87 0 - 5.0-7.3 HB3 ARG 144 - HD3 LYS 86 far 0 60 0 - 6.6-15.6 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 7.2-10.9 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 7.7-11.7 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 8.2-10.8 HG3 ARG 141 - HD3 LYS 86 far 0 87 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 2743 from aliabs.peaks (1.80, 1.80, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD3 LYS 86 OK 100 100 - 100 Peak 2744 from aliabs.peaks (3.06, 1.80, 29.40 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 98 0 - 6.3-10.3 Violated in 0 structures by 0.00 A. Peak 2745 from aliabs.peaks (3.06, 1.80, 29.40 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 97 0 - 6.3-10.3 Violated in 0 structures by 0.00 A. Peak 2748 from aliabs.peaks (3.95, 3.06, 42.04 ppm; 5.06 A increased from 4.50 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.6-5.2 2737/3.0=89, 2726/3.0=85...(31) HA LYS 86 + HE3 LYS 86 OK 95 100 95 100 4.9-5.9 2737/3.0=89, 3.0/2749=85...(28) HA LEU 29 + HB3 ASP 30 OK 59 97 100 61 5.1-5.4 10847/8446=24...(6) HA3 GLY 94 - HB3 ASP 30 far 0 93 0 - 7.0-8.0 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 8.7-12.7 HA PHE 106 - HE3 LYS 86 far 0 99 0 - 8.9-11.7 HA PHE 106 - HE2 LYS 86 far 0 99 0 - 9.4-10.5 HA2 GLY 143 - HE3 LYS 86 far 0 71 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2749 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 5.06 A increased from 4.05 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.9-5.4 4.9=100 HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 QE MET 68 + HB3 ASP 30 OK 91 95 100 96 4.4-5.1 8450=91, 3.3/8446=34...(6) HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 7.1-8.0 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 7.9-9.6 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 8.5-10.9 QE MET 68 - HE3 LYS 34 far 0 89 0 - 8.8-11.4 HB ILE 136 - HE3 LYS 86 far 0 94 0 - 9.0-11.1 HB ILE 136 - HE2 LYS 86 far 0 95 0 - 9.0-9.6 QE MET 68 - HE2 LYS 34 far 0 82 0 - 9.1-10.8 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 9.3-10.1 HB2 ARG 89 - HE3 LYS 86 far 0 96 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2750 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.71 A increased from 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.5-4.8 2739/3.0=92, 2728/3.0=92...(36) HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.1-4.6 1.8/2749=94, 2739/3.0=92...(35) HG LEU 29 - HB3 ASP 30 far 0 55 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 2751 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.34 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.1-3.8 3.9=64, 3.0/2753=31...(25) HG2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.1-3.7 3.9=64, 2.9/2749=43...(24) HB2 ARG 35 - HB3 ASP 30 far 0 86 0 - 3.9-6.3 HB2 ARG 35 - HE3 LYS 34 far 0 80 0 - 7.1-9.1 HB2 ARG 35 - HE2 LYS 34 far 0 72 0 - 7.1-9.4 HG2 LYS 36 - HE3 LYS 34 far 0 84 0 - 8.2-12.0 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 8.3-9.0 HG2 LYS 36 - HB3 ASP 30 far 0 90 0 - 8.9-12.6 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 9.1-10.8 HG2 LYS 36 - HE2 LYS 34 far 0 77 0 - 9.2-11.9 HB3 LEU 39 - HB3 ASP 30 far 0 88 0 - 9.3-11.1 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 9.4-12.5 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 9.4-10.4 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2752 from aliabs.peaks (1.46, 3.06, 42.04 ppm; 3.67 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=85, 1.8/2751=42...(26) HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=85, 2.9/2749=53...(25) HB3 LEU 29 + HB3 ASP 30 OK 38 77 100 49 3.6-4.1 6132/3.8=36, 2.9/2748=8...(4) QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2753 from aliabs.peaks (1.70, 3.06, 42.04 ppm; 3.20 A): 2 out of 15 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 68 - HB3 ASP 30 far 0 55 0 - 5.8-6.6 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.3-8.1 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.5-7.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 7.2-11.3 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 8.5-10.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.5-16.3 HB3 ARG 109 - HE3 LYS 86 far 0 80 0 - 8.5-11.7 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 8.5-10.7 HB3 ARG 144 - HE2 LYS 86 far 0 60 0 - 8.7-17.1 HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 8.8-9.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.0-9.8 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.6-11.1 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2754 from aliabs.peaks (1.80, 3.06, 42.04 ppm; 3.56 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 92 92 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 89 89 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 84 84 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 82 82 100 100 2.3-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 72 0 - 5.7-6.6 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.4-8.6 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 69 0 - 7.7-9.7 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 8.5-10.9 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 9.3-10.2 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.3-10.5 HD3 LYS 36 - HB3 ASP 30 far 0 75 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 52 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 46 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 97 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 63 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 95 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2755 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 90 90 - 100 HE2 LYS 34 + HE2 LYS 34 OK 79 79 - 100 Peak 2756 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 94 94 - 100 HE3 LYS 34 + HE3 LYS 34 OK 90 90 - 100 HE2 LYS 34 + HE2 LYS 34 OK 80 80 - 100 Reference assignment not found: HE3 LYS 86 - HE2 LYS 86 Peak 2759 from aliabs.peaks (3.95, 3.06, 42.04 ppm; 5.06 A increased from 4.50 A): 3 out of 8 assignments used, quality = 1.00: HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.6-5.2 2737/3.0=89, 2726/3.0=85...(31) * HA LYS 86 + HE3 LYS 86 OK 95 100 95 100 4.9-5.9 2737/3.0=89, 3.0/2760=85...(28) HA LEU 29 + HB3 ASP 30 OK 58 95 100 61 5.1-5.4 10847/8446=24...(6) HA3 GLY 94 - HB3 ASP 30 far 0 91 0 - 7.0-8.0 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 8.7-12.7 HA PHE 106 - HE3 LYS 86 far 0 99 0 - 8.9-11.7 HA PHE 106 - HE2 LYS 86 far 0 99 0 - 9.4-10.5 HA2 GLY 143 - HE3 LYS 86 far 0 71 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2760 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 5.07 A increased from 4.05 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 HB2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.9-5.4 4.9=100 QE MET 68 + HB3 ASP 30 OK 89 93 100 96 4.4-5.1 8450=90, 3.3/8446=34...(6) HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 7.1-8.0 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 7.9-9.6 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 8.5-10.9 QE MET 68 - HE3 LYS 34 far 0 91 0 - 8.8-11.4 HB ILE 136 - HE3 LYS 86 far 0 95 0 - 9.0-11.1 HB ILE 136 - HE2 LYS 86 far 0 94 0 - 9.0-9.6 QE MET 68 - HE2 LYS 34 far 0 84 0 - 9.1-10.8 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 9.3-10.1 HB2 ARG 89 - HE3 LYS 86 far 0 97 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2761 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.71 A increased from 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.1-4.6 1.8/2760=94, 2739/3.0=92...(35) HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.5-4.8 2739/3.0=92, 2728/3.0=92...(36) HG LEU 29 - HB3 ASP 30 far 0 53 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 2762 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.35 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.1-3.8 3.9=64, 3.0/2753=31...(25) * HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.7 3.9=64, 2.9/2760=44...(24) HB2 ARG 35 - HB3 ASP 30 far 4 84 5 - 3.9-6.3 HB2 ARG 35 - HE3 LYS 34 far 0 81 0 - 7.1-9.1 HB2 ARG 35 - HE2 LYS 34 far 0 75 0 - 7.1-9.4 HG2 LYS 36 - HE3 LYS 34 far 0 86 0 - 8.2-12.0 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 8.3-9.0 HG2 LYS 36 - HB3 ASP 30 far 0 89 0 - 8.9-12.6 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 9.1-10.8 HG2 LYS 36 - HE2 LYS 34 far 0 79 0 - 9.2-11.9 HB3 LEU 39 - HB3 ASP 30 far 0 86 0 - 9.3-11.1 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 9.4-12.5 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 9.4-10.4 HB2 LEU 69 - HB3 ASP 30 far 0 93 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2763 from aliabs.peaks (1.46, 3.06, 42.04 ppm; 3.67 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.8 3.9=85, 2.9/2760=53...(25) HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.3 3.9=85, 1.8/2751=42...(26) HB3 LEU 29 + HB3 ASP 30 OK 37 75 100 49 3.6-4.1 6132/3.8=36, 2.9/2748=8...(4) QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.1-8.7 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2764 from aliabs.peaks (1.70, 3.06, 42.04 ppm; 3.21 A): 2 out of 15 assignments used, quality = 1.00: * HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 MET 68 - HB3 ASP 30 far 0 53 0 - 5.8-6.6 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.3-8.1 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.5-7.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 7.2-11.3 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 8.5-10.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.5-16.3 HB3 ARG 109 - HE3 LYS 86 far 0 81 0 - 8.5-11.7 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 8.5-10.7 HB3 ARG 144 - HE2 LYS 86 far 0 60 0 - 8.7-17.1 HB3 LEU 95 - HB3 ASP 30 far 0 95 0 - 8.8-9.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.0-9.8 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.6-11.1 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2765 from aliabs.peaks (1.80, 3.06, 42.04 ppm; 3.58 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 93 93 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 91 91 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 87 87 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 84 84 100 100 2.3-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 71 0 - 5.7-6.6 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.4-8.6 HD3 LYS 36 - HE2 LYS 34 far 0 63 0 - 7.5-9.7 HD3 LYS 36 - HE3 LYS 34 far 0 70 0 - 7.7-9.7 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 8.5-10.9 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 9.3-10.2 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.3-10.5 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 9.3-11.8 HG LEU 39 - HE3 LYS 34 far 0 53 0 - 9.5-11.9 HG LEU 39 - HE2 LYS 34 far 0 48 0 - 9.5-11.9 HD3 LYS 34 - HB3 ASP 30 far 0 96 0 - 9.5-11.3 HG LEU 72 - HB3 ASP 30 far 0 81 0 - 9.5-10.3 HB VAL 80 - HE2 LYS 86 far 0 63 0 - 9.6-10.4 HD2 LYS 34 - HB3 ASP 30 far 0 93 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2766 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 91 91 - 100 HE2 LYS 34 + HE2 LYS 34 OK 81 81 - 100 Reference assignment not found: HE2 LYS 86 - HE3 LYS 86 Peak 2767 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 92 92 - 100 HE2 LYS 34 + HE2 LYS 34 OK 82 82 - 100 Peak 2770 from aliabs.peaks (4.64, 4.64, 53.94 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 HA ARG 124 + HA ARG 124 OK 75 75 - 100 HA ASP 16 + HA ASP 16 OK 50 50 - 100 HA ASN 139 + HA ASN 139 OK 42 42 - 100 Peak 2771 from aliabs.peaks (1.62, 4.64, 53.94 ppm; 4.08 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 24 - HA ASP 16 far 0 62 0 - 4.8-19.6 HG3 ARG 144 - HA ASN 139 far 0 46 0 - 5.6-13.2 HG2 ARG 141 - HA ASN 139 far 0 39 0 - 7.0-7.9 HG2 ARG 144 - HA ASN 139 far 0 35 0 - 7.1-13.2 HD3 LYS 61 - HA ASP 16 far 0 39 0 - 9.0-14.7 HD2 LYS 61 - HA ASP 16 far 0 41 0 - 9.2-14.3 HG LEU 108 - HA LEU 87 far 0 95 0 - 9.5-10.5 HB2 LEU 79 - HA ARG 124 far 0 49 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2772 from aliabs.peaks (1.24, 4.64, 53.94 ppm; 4.22 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 HG13 ILE 58 - HA ASP 16 poor 15 59 25 - 4.3-8.8 HG12 ILE 58 - HA ASP 16 far 0 64 0 - 5.0-10.3 HD3 LYS 123 - HA ARG 124 far 0 75 0 - 6.5-7.6 HG3 LYS 61 - HA ASP 16 far 0 37 0 - 6.9-14.4 HG2 LYS 61 - HA ASP 16 far 0 49 0 - 7.9-13.4 QG2 THR 107 - HA ASP 16 far 0 47 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 2773 from aliabs.peaks (1.31, 4.64, 53.94 ppm; 4.21 A increased from 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.2-4.2 4.3=96, 2.1/2802=91...(14) HG3 LYS 24 - HA ASP 16 far 0 64 0 - 6.2-18.4 HG2 LYS 85 - HA LEU 87 far 0 76 0 - 6.8-7.7 QB ALA 104 - HA LEU 87 far 0 89 0 - 7.6-8.5 HG12 ILE 83 - HA ASN 139 far 0 42 0 - 8.3-9.0 HG12 ILE 83 - HA LEU 87 far 0 97 0 - 9.4-10.1 QB ALA 60 - HA ASP 16 far 0 36 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2774 from aliabs.peaks (0.71, 4.64, 53.94 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.0-3.2 2802=100, 2801/3.0=53...(16) QD1 LEU 87 + HA LEU 87 OK 67 96 70 100 3.8-4.1 2.1/2802=71, 4.0=62...(16) QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-10.5 QD2 LEU 66 - HA ASP 16 far 0 39 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 2775 from aliabs.peaks (0.72, 4.64, 53.94 ppm; 3.32 A increased from 3.12 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 87 + HA LEU 87 OK 95 96 100 100 2.0-3.2 2802=93, 2.1/2773=48...(16) * QD1 LEU 87 + HA LEU 87 OK 30 100 30 99 3.8-4.1 2.1/2802=68, 4.0=55...(16) QD2 LEU 87 - HA ASN 139 far 0 41 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2778 from aliabs.peaks (4.64, 1.62, 42.12 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 111 - HB3 LEU 64 far 0 67 0 - 7.1-7.9 HA GLN 62 - HB3 LEU 64 far 0 94 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2779 from aliabs.peaks (1.62, 1.62, 42.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 91 91 - 100 Peak 2780 from aliabs.peaks (1.24, 1.62, 42.12 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 + HB3 LEU 64 OK 42 74 75 76 4.2-5.3 10916/3.1=46, 9252=27...(10) HG12 ILE 58 - HB3 LEU 64 far 0 93 0 - 6.0-6.9 HB3 LEU 97 - HB3 LEU 64 far 0 55 0 - 7.5-9.5 HG13 ILE 58 - HB3 LEU 64 far 0 88 0 - 7.6-7.9 HG12 ILE 101 - HB3 LEU 64 far 0 94 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 2781 from aliabs.peaks (1.31, 1.62, 42.12 ppm; 4.12 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-2.9 3.0=100 HG2 LYS 85 - HB2 LEU 87 far 0 76 0 - 5.4-6.0 QB ALA 60 - HB3 LEU 64 far 0 57 0 - 6.5-7.5 QB ALA 104 - HB3 LEU 64 far 0 80 0 - 7.8-9.0 HG12 ILE 83 - HB2 LEU 87 far 0 97 0 - 7.9-10.4 QB ALA 104 - HB2 LEU 87 far 0 89 0 - 9.3-10.3 HG LEU 79 - HB2 LEU 87 far 0 100 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2782 from aliabs.peaks (0.71, 1.62, 42.12 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.7-3.2 3.1=100 QD1 LEU 87 + HB2 LEU 87 OK 96 96 100 100 1.9-2.5 3.2=100 QD2 LEU 66 - HB3 LEU 64 far 9 62 15 - 3.8-6.2 QD2 LEU 39 - HB3 LEU 64 far 0 81 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2783 from aliabs.peaks (0.72, 1.62, 42.12 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.5 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 96 96 100 100 2.7-3.2 3.1=100 QD2 LEU 39 - HB3 LEU 64 far 0 55 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2786 from aliabs.peaks (4.64, 1.24, 42.12 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2787 from aliabs.peaks (1.62, 1.24, 42.12 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from aliabs.peaks (1.24, 1.24, 42.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 2789 from aliabs.peaks (1.31, 1.24, 42.12 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 - HB3 LEU 87 far 0 76 0 - 6.6-7.4 QB ALA 104 - HB3 LEU 87 far 0 89 0 - 8.9-9.6 HG12 ILE 83 - HB3 LEU 87 far 0 97 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2790 from aliabs.peaks (0.71, 1.24, 42.12 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.1 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 96 96 100 100 2.2-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 2791 from aliabs.peaks (0.72, 1.24, 42.12 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.0 3.2=100 QD2 LEU 87 + HB3 LEU 87 OK 96 96 100 100 2.3-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 2794 from aliabs.peaks (4.64, 1.31, 26.06 ppm; 6.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.2-4.2 4.3=100 HA PRO 129 + HG LEU 79 OK 61 87 75 94 6.7-7.2 10270/10979=92...(5) HA GLN 111 - HG LEU 79 far 0 62 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2795 from aliabs.peaks (1.62, 1.31, 26.06 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 LEU 79 + HG LEU 79 OK 57 57 100 100 3.0-3.0 3.0=100 HB2 LEU 87 - HG LEU 79 far 0 89 0 - 9.6-12.5 HB2 LYS 114 - HG LEU 79 far 0 45 0 - 9.8-11.0 HG LEU 108 - HG LEU 79 far 0 80 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2796 from aliabs.peaks (1.24, 1.31, 26.06 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 132 + HG LEU 79 OK 47 48 100 98 3.9-4.5 3.2/10979=54, ~8738=35...(19) Violated in 0 structures by 0.00 A. Peak 2797 from aliabs.peaks (1.31, 1.31, 26.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 89 89 - 100 Peak 2798 from aliabs.peaks (0.71, 1.31, 26.06 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 89 0 - 7.5-10.9 QD1 LEU 87 - HG LEU 79 far 0 82 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2799 from aliabs.peaks (0.72, 1.31, 26.06 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 82 0 - 7.5-10.9 QD1 LEU 87 - HG LEU 79 far 0 89 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2802 from aliabs.peaks (4.64, 0.71, 22.08 ppm; 3.33 A increased from 2.81 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 2.0-3.2 2775=71, 3.0/2801=50...(18) HA GLN 111 - QD2 LEU 39 far 0 48 0 - 9.4-10.2 HA ASN 139 - QD2 LEU 87 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2803 from aliabs.peaks (1.62, 0.71, 22.08 ppm; 3.29 A increased from 3.10 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.7-3.2 3.1=100 HB3 LEU 26 + QD2 LEU 39 OK 33 42 80 97 3.2-4.1 3.1/8121=35...(22) HG LEU 108 - QD2 LEU 87 far 0 95 0 - 7.1-10.8 HB2 LEU 79 - QD2 LEU 87 far 0 71 0 - 7.5-11.1 HB3 LEU 64 - QD2 LEU 39 far 0 70 0 - 7.6-8.3 HG3 LYS 34 - QD2 LEU 39 far 0 70 0 - 8.8-9.4 HD2 LYS 24 - QD2 LEU 39 far 0 70 0 - 9.4-12.2 HB2 LYS 114 - QD2 LEU 39 far 0 35 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2804 from aliabs.peaks (1.24, 0.71, 22.08 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.3-3.1 3.1=100 QG2 THR 107 - QD2 LEU 87 far 0 83 0 - 9.2-12.1 QG2 THR 107 - QD2 LEU 39 far 0 53 0 - 9.3-10.2 HD3 LYS 123 - QD2 LEU 39 far 0 69 0 - 9.5-11.7 HB3 LEU 97 - QD2 LEU 87 far 0 63 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2805 from aliabs.peaks (1.31, 0.71, 22.08 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 - QD2 LEU 87 far 0 76 0 - 4.4-5.0 HG12 ILE 83 - QD2 LEU 87 far 0 97 0 - 5.9-9.2 QB ALA 104 - QD2 LEU 87 far 0 89 0 - 7.2-9.0 HG LEU 79 - QD2 LEU 87 far 0 100 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 2806 from aliabs.peaks (0.71, 0.71, 22.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 QD2 LEU 39 + QD2 LEU 39 OK 60 60 - 100 Peak 2807 from aliabs.peaks (0.72, 0.71, 22.08 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 87 + QD2 LEU 87 OK 96 96 - 100 QD2 LEU 39 + QD2 LEU 39 OK 38 38 - 100 Reference assignment not found: QD1 LEU 87 - QD2 LEU 87 Peak 2810 from aliabs.peaks (4.64, 0.72, 25.72 ppm; 4.10 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.8-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 2811 from aliabs.peaks (1.62, 0.72, 25.72 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.5 3.2=100 HB2 LEU 79 - QD1 LEU 87 far 0 71 0 - 8.6-9.2 HG LEU 108 - QD1 LEU 87 far 0 95 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2812 from aliabs.peaks (1.24, 0.72, 25.72 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.2-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 2813 from aliabs.peaks (1.31, 0.72, 25.72 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 - QD1 LEU 87 far 8 76 10 - 3.2-3.9 HG12 ILE 83 - QD1 LEU 87 far 0 97 0 - 7.2-8.8 HG LEU 79 - QD1 LEU 87 far 0 100 0 - 8.6-9.5 QB ALA 104 - QD1 LEU 87 far 0 89 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2814 from aliabs.peaks (0.71, 0.72, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 87 + QD1 LEU 87 OK 96 96 - 100 Reference assignment not found: QD2 LEU 87 - QD1 LEU 87 Peak 2815 from aliabs.peaks (0.72, 0.72, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 2818 from aliabs.peaks (4.19, 4.19, 60.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HA TRP 88 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 30 30 - 100 Peak 2819 from aliabs.peaks (3.31, 4.19, 60.27 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 109 - HA TRP 88 far 0 97 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2820 from aliabs.peaks (3.07, 4.19, 60.27 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 34 - HA PHE 38 far 0 29 0 - 6.6-10.7 HE3 LYS 34 - HA PHE 38 far 0 32 0 - 7.1-10.4 HE2 LYS 86 - HA TRP 88 far 0 98 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2822 from aliabs.peaks (7.25, 4.19, 60.27 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 88 + HA TRP 88 OK 100 100 100 100 1.9-2.5 2822=100, 8998/8976=48...(17) Violated in 0 structures by 0.00 A. Peak 2828 from aliabs.peaks (2.40, 4.19, 60.27 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 3.0-3.7 2953=100, 7055/7046=58...(19) HG3 GLU 37 - HA PHE 38 far 2 25 10 - 3.5-6.5 HG2 MET 59 - HA TRP 88 far 0 99 0 - 9.6-12.6 QE MET 46 - HA PHE 38 far 0 32 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2830 from aliabs.peaks (4.19, 3.31, 29.06 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HA ILE 101 - HB2 TRP 88 far 0 68 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 2831 from aliabs.peaks (3.31, 3.31, 29.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 88 + HB2 TRP 88 OK 100 100 - 100 Peak 2832 from aliabs.peaks (3.07, 3.31, 29.06 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HB2 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 86 - HB2 TRP 88 far 0 98 0 - 8.9-10.7 HE3 LYS 86 - HB2 TRP 88 far 0 97 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2833 from aliabs.peaks (7.48, 3.31, 29.06 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2840 from aliabs.peaks (4.19, 3.07, 29.06 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2841 from aliabs.peaks (3.31, 3.07, 29.06 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HB3 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HB3 TRP 88 far 0 97 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2842 from aliabs.peaks (3.07, 3.07, 29.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 88 + HB3 TRP 88 OK 100 100 - 100 Peak 2843 from aliabs.peaks (7.48, 3.07, 29.06 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2849 from aliabs.peaks (4.30, 4.30, 59.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 89 + HA ARG 89 OK 100 100 - 100 Peak 2850 from aliabs.peaks (1.93, 4.30, 59.11 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 89 + HA ARG 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 101 - HA ARG 89 far 0 60 0 - 6.6-7.5 HB2 LYS 86 - HA ARG 89 far 0 97 0 - 7.5-9.0 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 9.1-10.3 QE MET 68 - HA ARG 89 far 0 87 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2851 from aliabs.peaks (1.90, 4.30, 59.11 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 LYS 93 - HA ARG 89 far 0 98 0 - 5.0-5.6 HB ILE 101 - HA ARG 89 far 0 100 0 - 6.6-7.5 HB2 LYS 86 - HA ARG 89 far 0 78 0 - 7.5-9.0 QE MET 68 - HA ARG 89 far 0 92 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2852 from aliabs.peaks (1.67, 4.30, 59.11 ppm; 4.02 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HA ARG 89 OK 100 100 100 100 3.5-3.8 3.8=100 HD3 LYS 93 - HA ARG 89 far 0 100 0 - 6.2-7.9 HG LEU 97 - HA ARG 89 far 0 87 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2853 from aliabs.peaks (1.72, 4.30, 59.11 ppm; 3.98 A increased from 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.6-3.8 3.8=100 HD2 LYS 93 - HA ARG 89 far 0 87 0 - 5.9-8.4 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 8.9-9.3 HB3 ARG 109 - HA ARG 89 far 0 100 0 - 9.3-11.2 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 9.8-11.5 HB2 LYS 85 - HA ARG 89 far 0 99 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2854 from aliabs.peaks (3.25, 4.30, 59.11 ppm; 4.88 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.99: * HD2 ARG 89 + HA ARG 89 OK 95 100 100 95 3.5-5.4 5.5=71, 3.0/2883=55...(5) HD3 ARG 89 + HA ARG 89 OK 89 93 100 95 3.6-5.0 5.5=71, 3.0/2883=55...(5) Violated in 0 structures by 0.00 A. Peak 2855 from aliabs.peaks (3.23, 4.30, 59.11 ppm; 4.88 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.99: * HD3 ARG 89 + HA ARG 89 OK 95 100 100 95 3.6-5.0 5.5=71, 3.0/2883=55...(5) HD2 ARG 89 + HA ARG 89 OK 88 93 100 95 3.5-5.4 5.5=71, 3.0/2883=55...(5) Violated in 0 structures by 0.00 A. Peak 2858 from aliabs.peaks (4.25, 4.30, 59.11 ppm; 4.68 A increased from 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HB THR 92 + HA ARG 89 OK 100 100 100 100 4.4-4.8 2.1/8947=94, 2999=86...(10) HB THR 99 + HA ARG 89 OK 74 89 100 83 3.7-4.8 10121/8947=44...(10) HA LYS 93 - HA ARG 89 far 0 63 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 2859 from aliabs.peaks (4.30, 1.93, 28.79 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 100 - HB2 ARG 89 far 0 100 0 - 6.6-8.9 HA ARG 89 - HB2 LYS 86 far 0 60 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 2860 from aliabs.peaks (1.93, 1.93, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 89 + HB2 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 55 55 - 100 Peak 2861 from aliabs.peaks (1.90, 1.93, 28.79 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 93 - HB2 ARG 89 far 0 98 0 - 4.9-7.0 HB2 LYS 86 - HB2 ARG 89 far 0 78 0 - 5.5-8.8 HB3 ARG 89 - HB2 LYS 86 far 0 60 0 - 6.0-8.9 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 7.9-10.3 HG13 ILE 83 - HB2 LYS 86 far 0 29 0 - 8.2-9.3 HB2 ARG 144 - HB2 LYS 86 far 0 31 0 - 8.6-18.3 Violated in 0 structures by 0.00 A. Peak 2862 from aliabs.peaks (1.67, 1.93, 28.79 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 89 - HB2 LYS 86 far 0 60 0 - 4.3-8.6 HD3 LYS 93 - HB2 ARG 89 far 0 100 0 - 5.4-9.4 HG LEU 97 - HB2 ARG 89 far 0 87 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2863 from aliabs.peaks (1.72, 1.93, 28.79 ppm; 3.14 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD2 LYS 86 - HB2 LYS 86 poor 15 37 40 - 3.5-3.8 HD2 LYS 93 - HB2 ARG 89 far 0 87 0 - 4.9-10.0 HB2 LYS 85 - HB2 LYS 86 far 0 59 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.3-8.8 HB2 LYS 85 - HB2 ARG 89 far 0 99 0 - 7.9-10.3 HB3 ARG 109 - HB2 LYS 86 far 0 60 0 - 8.1-11.1 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.4-11.6 HB3 ARG 144 - HB2 LYS 86 far 0 59 0 - 8.7-18.1 HB3 GLU 81 - HB2 LYS 86 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2864 from aliabs.peaks (3.25, 1.93, 28.79 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.4-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 52 0 - 5.3-8.7 HD2 ARG 89 - HB2 LYS 86 far 0 60 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2865 from aliabs.peaks (3.23, 1.93, 28.79 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.4-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.3-8.7 HD2 ARG 89 - HB2 LYS 86 far 0 52 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2867 from aliabs.peaks (4.30, 1.90, 28.79 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.3-2.5 3.0=100 HA SER 100 - HB3 ARG 89 far 0 100 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 2868 from aliabs.peaks (1.93, 1.90, 28.79 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 86 - HB3 ARG 89 far 0 97 0 - 6.0-8.9 HB ILE 101 - HB3 ARG 89 far 0 60 0 - 7.6-9.1 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2869 from aliabs.peaks (1.90, 1.90, 28.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 89 + HB3 ARG 89 OK 100 100 - 100 Peak 2870 from aliabs.peaks (1.67, 1.90, 28.79 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD3 LYS 93 - HB3 ARG 89 far 0 100 0 - 5.4-7.8 HG LEU 97 - HB3 ARG 89 far 0 87 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 2871 from aliabs.peaks (1.72, 1.90, 28.79 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HD2 LYS 93 - HB3 ARG 89 far 0 87 0 - 4.8-8.4 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 9.0-11.8 HB2 LYS 85 - HB3 ARG 89 far 0 99 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2872 from aliabs.peaks (3.25, 1.90, 28.79 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.1-3.7 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.0-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2873 from aliabs.peaks (3.23, 1.90, 28.79 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.1-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2875 from aliabs.peaks (4.30, 1.67, 27.30 ppm; 3.84 A increased from 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HG2 ARG 89 OK 100 100 100 100 3.5-3.8 3.8=100 HA ARG 140 + HG2 ARG 140 OK 77 77 100 100 3.5-4.0 3.8=100 HA ARG 140 - HG3 ARG 141 far 0 66 0 - 5.6-7.8 HA SER 100 - HG2 ARG 89 far 0 100 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 2876 from aliabs.peaks (1.93, 1.67, 27.30 ppm; 2.85 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 78 79 100 100 2.2-2.3 2.9=91, 3.0/4707=39...(36) HB2 ARG 140 - HG3 ARG 141 far 0 68 0 - 3.8-8.5 HB ILE 136 - HG2 ARG 140 far 0 80 0 - 4.3-4.5 HB2 LYS 86 - HG2 ARG 89 far 0 97 0 - 4.3-8.6 HB ILE 136 - HG3 ARG 141 far 0 69 0 - 7.9-10.9 HB ILE 101 - HG2 ARG 89 far 0 60 0 - 8.6-10.9 QE MET 68 - HG2 ARG 89 far 0 87 0 - 9.6-12.1 HG13 ILE 83 - HG2 ARG 140 far 0 80 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2877 from aliabs.peaks (1.90, 1.67, 27.30 ppm; 3.05 A): 4 out of 14 assignments used, quality = 1.00: * HB3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB3 ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.9-3.0 2.9=100 HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.2-2.8 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.2-2.3 2.9=100 HB2 ARG 140 - HG3 ARG 141 far 0 38 0 - 3.8-8.5 HB2 LYS 86 - HG2 ARG 89 far 0 78 0 - 4.3-8.6 HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 4.5-8.1 HB3 ARG 140 - HG3 ARG 141 far 0 66 0 - 4.8-7.8 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 5.3-13.3 HB3 ARG 141 - HG2 ARG 140 far 0 73 0 - 5.4-6.7 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 5.8-15.8 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 8.6-10.9 QE MET 68 - HG2 ARG 89 far 0 92 0 - 9.6-12.1 HG13 ILE 83 - HG2 ARG 140 far 0 41 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2878 from aliabs.peaks (1.67, 1.67, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HG2 ARG 89 OK 100 100 - 100 HG2 ARG 140 + HG2 ARG 140 OK 74 74 - 100 HG3 ARG 141 + HG3 ARG 141 OK 55 55 - 100 Peak 2879 from aliabs.peaks (1.72, 1.67, 27.30 ppm; 2.50 A): 2 out of 12 assignments used, quality = 1.00: * HG3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 + HG2 ARG 140 OK 69 69 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HG3 ARG 141 far 0 58 0 - 3.2-8.2 HD2 LYS 93 - HG2 ARG 89 far 0 87 0 - 4.4-9.7 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 6.0-15.9 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 6.6-14.0 HB2 LYS 85 - HG2 ARG 89 far 0 99 0 - 7.1-9.5 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 7.5-11.3 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 8.0-9.7 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 9.0-11.4 HB3 ARG 109 - HG2 ARG 89 far 0 100 0 - 9.5-12.9 HD2 LYS 86 - HG3 ARG 141 far 0 44 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2880 from aliabs.peaks (3.25, 1.67, 27.30 ppm; 3.08 A increased from 2.90 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 93 93 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2881 from aliabs.peaks (3.23, 1.67, 27.30 ppm; 2.96 A): 5 out of 8 assignments used, quality = 1.00: * HD3 ARG 89 + HG2 ARG 89 OK 98 100 100 98 2.3-3.0 3.0=97, 2888/1.8=25...(5) HD2 ARG 89 + HG2 ARG 89 OK 92 93 100 98 2.3-3.0 3.0=97, 2888/1.8=27...(5) HD3 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.3-3.0 2.9=100 HD3 ARG 141 + HG3 ARG 141 OK 36 36 100 98 2.5-3.0 3.0=97, 5.2/4773=14...(6) HD2 ARG 140 - HG3 ARG 141 far 0 54 0 - 4.1-10.0 HD3 ARG 140 - HG3 ARG 141 far 0 54 0 - 4.6-9.5 HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 2883 from aliabs.peaks (4.30, 1.72, 27.30 ppm; 3.63 A increased from 3.42 A): 2 out of 3 assignments used, quality = 0.99: * HA ARG 89 + HG3 ARG 89 OK 96 100 100 96 2.6-3.8 3.8=90, 3.5/7035=36...(4) HA ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.4-3.6 3.8=86, 4707/1.8=86...(22) HA SER 100 - HG3 ARG 89 far 0 100 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 2884 from aliabs.peaks (1.93, 1.72, 27.30 ppm; 3.07 A increased from 2.89 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.9-3.0 2.9=100 HB2 LYS 86 - HG3 ARG 89 far 0 97 0 - 5.3-8.8 HB ILE 136 - HG3 ARG 140 far 0 68 0 - 5.6-5.8 HB ILE 101 - HG3 ARG 89 far 0 60 0 - 6.9-10.7 QE MET 68 - HG3 ARG 89 far 0 87 0 - 9.5-11.7 HG13 ILE 83 - HG3 ARG 140 far 0 67 0 - 9.7-11.5 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2885 from aliabs.peaks (1.90, 1.72, 27.30 ppm; 2.93 A): 3 out of 10 assignments used, quality = 1.00: * HB3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HB3 ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.7-2.8 2.9=99, 4706/3.8=33...(31) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 100 2.9-3.0 2.9=99, 1.8/4728=62...(32) HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 3.8-7.1 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 4.1-15.0 HB3 LYS 93 - HG3 ARG 89 far 0 98 0 - 4.4-7.8 HB2 LYS 86 - HG3 ARG 89 far 0 78 0 - 5.3-8.8 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 6.9-10.7 QE MET 68 - HG3 ARG 89 far 0 92 0 - 9.5-11.7 HG13 ILE 83 - HG3 ARG 140 far 0 34 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2886 from aliabs.peaks (1.67, 1.72, 27.30 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 1.8-1.8 1.8=100 HG3 ARG 141 - HG3 ARG 140 far 0 54 0 - 3.2-8.2 HD3 LYS 93 - HG3 ARG 89 far 0 100 0 - 5.0-8.9 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 5.1-17.7 HG13 ILE 136 - HG3 ARG 140 far 0 68 0 - 6.3-7.7 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2887 from aliabs.peaks (1.72, 1.72, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 89 + HG3 ARG 89 OK 100 100 - 100 HG3 ARG 140 + HG3 ARG 140 OK 57 57 - 100 Peak 2888 from aliabs.peaks (3.25, 1.72, 27.30 ppm; 3.16 A increased from 2.97 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 89 + HG3 ARG 89 OK 93 93 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2889 from aliabs.peaks (3.23, 1.72, 27.30 ppm; 3.01 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 89 + HG3 ARG 89 OK 93 93 100 100 2.2-3.0 3.0=100 HD2 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.3-3.0 2.9=100 HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 5.7-9.7 Violated in 0 structures by 0.00 A. Peak 2891 from aliabs.peaks (4.30, 3.25, 43.17 ppm; 4.81 A increased from 4.27 A): 2 out of 4 assignments used, quality = 0.97: * HA ARG 89 + HD2 ARG 89 OK 89 100 95 94 3.5-5.4 5.5=68, 2883/3.0=54...(5) HA ARG 89 + HD3 ARG 89 OK 76 81 100 94 3.6-5.0 5.5=68, 2883/3.0=54...(5) HA SER 100 - HD3 ARG 89 poor 16 81 20 - 4.6-8.9 HA SER 100 - HD2 ARG 89 far 5 100 5 - 4.5-9.8 Violated in 0 structures by 0.00 A. Peak 2892 from aliabs.peaks (1.93, 3.25, 43.17 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.4-4.0 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 74 0 - 5.3-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 97 0 - 6.6-8.8 HB ILE 101 - HD2 ARG 89 far 0 60 0 - 7.3-11.6 HB ILE 101 - HD3 ARG 89 far 0 42 0 - 7.4-11.2 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 9.6-12.4 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2893 from aliabs.peaks (1.90, 3.25, 43.17 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.0-3.5 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 56 0 - 5.3-8.7 HB3 LYS 93 - HD2 ARG 89 far 0 98 0 - 6.0-7.5 HB2 LYS 86 - HD2 ARG 89 far 0 78 0 - 6.6-8.8 HB3 LYS 93 - HD3 ARG 89 far 0 76 0 - 6.9-8.5 HB ILE 101 - HD2 ARG 89 far 0 100 0 - 7.3-11.6 HB ILE 101 - HD3 ARG 89 far 0 80 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 2894 from aliabs.peaks (1.67, 3.25, 43.17 ppm; 3.34 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HD3 LYS 93 - HD2 ARG 89 far 0 100 0 - 5.7-8.8 HD3 LYS 93 - HD3 ARG 89 far 0 81 0 - 6.9-10.3 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 9.3-12.0 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2895 from aliabs.peaks (1.72, 3.25, 43.17 ppm; 3.85 A): 2 out of 8 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 LYS 93 - HD2 ARG 89 far 0 87 0 - 5.2-9.3 HD2 LYS 93 - HD3 ARG 89 far 0 64 0 - 6.4-10.7 HB2 LYS 85 - HD3 ARG 89 far 0 79 0 - 8.1-11.4 HB2 LYS 85 - HD2 ARG 89 far 0 99 0 - 8.4-11.7 HD2 LYS 86 - HD3 ARG 89 far 0 52 0 - 8.8-11.6 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2896 from aliabs.peaks (3.25, 3.25, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HD2 ARG 89 OK 100 100 - 100 HD3 ARG 89 + HD3 ARG 89 OK 70 70 - 100 Peak 2897 from aliabs.peaks (3.23, 3.25, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 89 + HD2 ARG 89 OK 93 93 - 100 HD3 ARG 89 + HD3 ARG 89 OK 81 81 - 100 Reference assignment not found: HD3 ARG 89 - HD2 ARG 89 Peak 2899 from aliabs.peaks (4.30, 3.23, 43.17 ppm; 4.94 A increased from 4.65 A): 4 out of 6 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 95 100 100 95 3.6-5.0 5.5=74, 2883/3.0=56...(5) HA ARG 89 + HD2 ARG 89 OK 77 81 100 96 3.5-5.4 5.5=74, 2883/3.0=56...(5) HA ARG 140 + HD3 ARG 140 OK 59 59 100 100 3.6-5.3 4707/2.9=93, 4706/3.4=90...(26) HA ARG 140 + HD2 ARG 140 OK 59 59 100 100 3.7-5.2 4707/2.9=93, 4706/3.4=90...(26) HA SER 100 - HD3 ARG 89 poor 5 100 25 21 4.6-8.9 9161/10114=20 HA SER 100 - HD2 ARG 89 far 4 81 5 - 4.5-9.8 Violated in 0 structures by 0.00 A. Peak 2900 from aliabs.peaks (1.93, 3.23, 43.17 ppm; 3.74 A): 4 out of 12 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.4-4.0 3.5=100 HB2 ARG 140 + HD3 ARG 140 OK 60 60 100 100 2.9-3.8 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 60 60 100 100 2.9-4.0 3.4=100 HB ILE 136 - HD3 ARG 140 far 0 62 0 - 4.8-6.8 HB ILE 136 - HD2 ARG 140 far 0 62 0 - 5.0-7.0 HB2 LYS 86 - HD3 ARG 89 far 0 97 0 - 5.3-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 74 0 - 6.6-8.8 HB ILE 101 - HD2 ARG 89 far 0 42 0 - 7.3-11.6 HB ILE 101 - HD3 ARG 89 far 0 60 0 - 7.4-11.2 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 9.6-12.4 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2901 from aliabs.peaks (1.90, 3.23, 43.17 ppm; 4.07 A): 6 out of 16 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.1-3.7 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 59 59 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 59 59 100 100 2.0-3.6 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 33 33 100 100 2.9-3.8 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 33 33 100 100 2.9-4.0 3.4=100 HB2 ARG 144 - HD2 ARG 140 far 0 32 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 55 0 - 5.3-8.8 HB2 LYS 86 - HD3 ARG 89 far 0 78 0 - 5.3-8.7 HB2 ARG 144 - HD3 ARG 140 far 0 32 0 - 5.4-17.2 HB3 LYS 93 - HD2 ARG 89 far 0 76 0 - 6.0-7.5 HB3 ARG 141 - HD3 ARG 140 far 0 55 0 - 6.2-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 56 0 - 6.6-8.8 HB3 LYS 93 - HD3 ARG 89 far 0 98 0 - 6.9-8.5 HB ILE 101 - HD2 ARG 89 far 0 80 0 - 7.3-11.6 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 2902 from aliabs.peaks (1.67, 3.23, 43.17 ppm; 3.48 A): 4 out of 14 assignments used, quality = 1.00: * HG2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 56 56 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 56 56 100 100 2.3-3.0 2.9=100 HG3 ARG 141 - HD2 ARG 140 far 0 49 0 - 4.1-10.0 HB2 ARG 145 - HD2 ARG 140 far 0 61 0 - 4.4-19.2 HG3 ARG 141 - HD3 ARG 140 far 0 49 0 - 4.6-9.5 HB2 ARG 145 - HD3 ARG 140 far 0 61 0 - 5.2-19.8 HD3 LYS 93 - HD2 ARG 89 far 0 81 0 - 5.7-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 62 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 62 0 - 5.7-8.2 HD3 LYS 93 - HD3 ARG 89 far 0 100 0 - 6.9-10.3 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 9.3-12.0 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2903 from aliabs.peaks (1.72, 3.23, 43.17 ppm; 3.83 A): 4 out of 14 assignments used, quality = 1.00: * HG3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG3 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.3-3.0 2.9=100 HD2 LYS 93 - HD2 ARG 89 far 0 64 0 - 5.2-9.3 HB3 ARG 144 - HD2 ARG 140 far 0 61 0 - 5.9-16.6 HB3 ARG 144 - HD3 ARG 140 far 0 61 0 - 6.0-16.9 HD2 LYS 93 - HD3 ARG 89 far 0 87 0 - 6.4-10.7 HB3 ARG 109 - HD3 ARG 140 far 0 61 0 - 7.8-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 99 0 - 8.1-11.4 HB2 LYS 85 - HD2 ARG 89 far 0 79 0 - 8.4-11.7 HB3 ARG 109 - HD2 ARG 140 far 0 61 0 - 8.6-12.4 HD2 LYS 86 - HD3 ARG 89 far 0 73 0 - 8.8-11.6 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2904 from aliabs.peaks (3.25, 3.23, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 89 + HD3 ARG 89 OK 93 93 - 100 HD2 ARG 89 + HD2 ARG 89 OK 81 81 - 100 Reference assignment not found: HD2 ARG 89 - HD3 ARG 89 Peak 2905 from aliabs.peaks (3.23, 3.23, 43.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HD3 ARG 89 OK 100 100 - 100 HD2 ARG 89 + HD2 ARG 89 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 47 47 - 100 HD2 ARG 140 + HD2 ARG 140 OK 47 47 - 100 Peak 2908 from aliabs.peaks (4.08, 4.08, 58.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 HA GLN 25 + HA GLN 25 OK 41 41 - 100 Peak 2909 from aliabs.peaks (2.02, 4.08, 58.53 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 95 95 100 100 2.3-2.4 3.0=100 HB VAL 63 - HA GLN 25 far 0 50 0 - 7.1-7.5 QE MET 11 - HA GLN 25 far 0 38 0 - 7.7-15.1 QE MET 59 - HA GLU 90 far 0 98 0 - 8.7-9.8 HB ILE 56 - HA GLN 25 far 0 26 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2910 from aliabs.peaks (2.00, 4.08, 58.53 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 GLU 90 + HA GLU 90 OK 95 95 100 100 2.7-3.0 3.0=100 HB VAL 63 - HA GLN 25 far 0 57 0 - 7.1-7.5 QE MET 11 - HA GLN 25 far 0 53 0 - 7.7-15.1 QE MET 59 - HA GLU 90 far 0 100 0 - 8.7-9.8 HB ILE 56 - HA GLN 25 far 0 45 0 - 9.2-9.7 HB3 GLU 75 - HA GLU 90 far 0 68 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2911 from aliabs.peaks (2.27, 4.08, 58.53 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.7-3.6 3.8=94, 1.8/2939=46...(16) HG3 GLU 90 + HA GLU 90 OK 90 90 100 100 3.8-4.2 3.8=94, 1.8/2939=61...(17) HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.2-8.3 HG3 GLN 62 - HA GLN 25 far 0 50 0 - 7.3-9.8 HG2 GLN 62 - HA GLN 25 far 0 51 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2912 from aliabs.peaks (2.26, 4.08, 58.53 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 90 + HA GLU 90 OK 100 100 100 100 3.8-4.2 3.8=86, 1.8/2939=58...(17) HG2 GLU 90 + HA GLU 90 OK 90 90 100 99 2.7-3.6 3.8=86, 1.8/2939=44...(16) HG3 GLN 62 - HA GLN 25 far 0 57 0 - 7.3-9.8 HB3 PRO 12 - HA GLN 25 far 0 43 0 - 7.4-19.9 HG2 GLN 62 - HA GLN 25 far 0 56 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2915 from aliabs.peaks (1.84, 4.08, 58.53 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 93 + HA GLU 90 OK 100 100 100 100 3.4-3.6 3021=99, 1.8/3033=88...(4) HB3 GLU 28 + HA GLN 25 OK 26 47 80 69 2.9-4.5 1.8/8052=29...(7) HB2 LYS 24 - HA GLN 25 far 0 30 0 - 5.4-5.7 HB3 LYS 76 - HA GLU 90 far 0 90 0 - 8.3-9.4 HB3 MET 68 - HA GLN 25 far 0 41 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2916 from aliabs.peaks (1.89, 4.08, 58.53 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 93 + HA GLU 90 OK 100 100 100 100 2.8-3.2 3033=100, 1.8/3021=71...(4) HB3 LYS 24 - HA GLN 25 far 3 55 5 - 3.8-5.4 HB3 ARG 89 - HA GLU 90 far 0 98 0 - 4.6-5.6 QE MET 68 - HA GLU 90 far 0 73 0 - 7.2-7.8 HB2 GLN 62 - HA GLN 25 far 0 55 0 - 8.0-9.7 HB2 LYS 36 - HA GLN 25 far 0 46 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2918 from aliabs.peaks (4.08, 2.02, 28.78 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HA GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2919 from aliabs.peaks (2.02, 2.02, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + HB2 GLU 90 OK 100 100 - 100 HB3 GLU 90 + HB3 GLU 90 OK 75 75 - 100 Peak 2920 from aliabs.peaks (2.00, 2.02, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB2 GLU 90 + HB2 GLU 90 OK 95 95 - 100 HB3 GLU 90 + HB3 GLU 90 OK 84 84 - 100 Reference assignment not found: HB3 GLU 90 - HB2 GLU 90 Peak 2921 from aliabs.peaks (2.27, 2.02, 28.78 ppm; 3.63 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.3 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.8-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.6-2.9 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 70 0 - 5.4-7.0 HG3 GLU 75 - HB2 GLU 90 far 0 90 0 - 5.5-7.7 Violated in 0 structures by 0.00 A. Peak 2922 from aliabs.peaks (2.26, 2.02, 28.78 ppm; 4.06 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.3 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.6-2.9 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.6-2.9 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2925 from aliabs.peaks (4.08, 2.00, 28.78 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2926 from aliabs.peaks (2.02, 2.00, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 90 + HB3 GLU 90 OK 95 95 - 100 HB2 GLU 90 + HB2 GLU 90 OK 84 84 - 100 Reference assignment not found: HB2 GLU 90 - HB3 GLU 90 Peak 2927 from aliabs.peaks (2.00, 2.00, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 90 + HB3 GLU 90 OK 100 100 - 100 HB2 GLU 90 + HB2 GLU 90 OK 75 75 - 100 Peak 2928 from aliabs.peaks (2.27, 2.00, 28.78 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.6-2.9 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.6-2.9 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.2-2.3 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 5.4-7.0 HG3 GLU 75 - HB2 GLU 90 far 0 70 0 - 5.5-7.7 Violated in 0 structures by 0.00 A. Peak 2929 from aliabs.peaks (2.26, 2.00, 28.78 ppm; 3.95 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.8-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.2-2.3 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2932 from aliabs.peaks (4.08, 2.27, 36.00 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: * HA GLU 90 + HG2 GLU 90 OK 97 100 100 97 2.7-3.6 3.8=65, 2912/1.8=34...(15) HA GLU 90 + HG3 GLU 90 OK 64 73 90 96 3.8-4.2 3.8=65, 2911/1.8=33...(16) HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.2-8.3 Violated in 1 structures by 0.01 A. Peak 2933 from aliabs.peaks (2.02, 2.27, 36.00 ppm; 3.02 A): 4 out of 7 assignments used, quality = 1.00: * HB2 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.8-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-2.3 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.6-2.9 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 33 0 - 5.4-7.0 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.5-7.7 QE MET 59 - HG2 GLU 90 far 0 98 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2934 from aliabs.peaks (2.00, 2.27, 36.00 ppm; 3.00 A): 6 out of 11 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.6-2.9 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.6-2.9 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.2-2.3 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.2-3.0 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 21 21 100 100 2.8-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.4-7.0 HB2 GLU 90 - HG3 GLU 75 far 0 33 0 - 5.5-7.7 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 7.9-9.6 HB3 GLU 75 - HG2 GLU 90 far 0 68 0 - 8.5-10.8 QE MET 59 - HG2 GLU 90 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2935 from aliabs.peaks (2.27, 2.27, 36.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HG2 GLU 90 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 76 76 - 100 HG3 GLU 90 + HG3 GLU 90 OK 60 60 - 100 HG3 GLU 75 + HG3 GLU 75 OK 31 31 - 100 Peak 2936 from aliabs.peaks (2.26, 2.27, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 90 + HG2 GLU 90 OK 90 90 - 100 HG3 GLU 90 + HG3 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 61 61 - 100 Reference assignment not found: HG3 GLU 90 - HG2 GLU 90 Peak 2939 from aliabs.peaks (4.08, 2.26, 36.00 ppm; 3.26 A): 2 out of 2 assignments used, quality = 0.79: HA GLU 90 + HG2 GLU 90 OK 70 73 100 96 2.7-3.6 3.8=62, 2912/1.8=33...(16) * HA GLU 90 + HG3 GLU 90 OK 29 100 30 96 3.8-4.2 3.8=62, 2911/1.8=32...(17) Violated in 1 structures by 0.01 A. Peak 2940 from aliabs.peaks (2.02, 2.26, 36.00 ppm; 3.02 A): 4 out of 5 assignments used, quality = 1.00: * HB2 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.6-2.9 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.6-2.9 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.8-3.0 3.0=100 QE MET 59 - HG2 GLU 90 far 0 69 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2941 from aliabs.peaks (2.00, 2.26, 36.00 ppm; 3.12 A): 5 out of 8 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.2-2.3 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.8-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.6-2.9 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.2-3.0 3.0=100 HB3 GLU 75 - HG3 GLU 90 far 0 68 0 - 7.9-9.6 HB3 GLU 75 - HG2 GLU 90 far 0 43 0 - 8.5-10.8 QE MET 59 - HG2 GLU 90 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2942 from aliabs.peaks (2.27, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 90 + HG3 GLU 90 OK 90 90 - 100 HG2 GLU 90 + HG2 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Reference assignment not found: HG2 GLU 90 - HG3 GLU 90 Peak 2943 from aliabs.peaks (2.26, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HG3 GLU 90 OK 100 100 - 100 HG2 GLU 90 + HG2 GLU 90 OK 60 60 - 100 HG3 GLU 142 + HG3 GLU 142 OK 35 35 - 100 Peak 2946 from aliabs.peaks (3.71, 3.71, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 91 + HA ILE 91 OK 100 100 - 100 Peak 2947 from aliabs.peaks (2.40, 3.71, 62.40 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 MET 68 - HA ILE 91 far 0 71 0 - 8.1-8.6 HG2 MET 59 - HA ILE 91 far 0 99 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2948 from aliabs.peaks (0.94, 3.71, 62.40 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + HA ILE 91 OK 100 100 100 100 2.2-2.3 3.2=100 HB2 LEU 108 - HA ILE 91 far 0 89 0 - 6.7-7.4 HB2 LEU 64 - HA ILE 91 far 0 65 0 - 9.5-10.7 QD2 LEU 29 - HA ILE 91 far 0 78 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2949 from aliabs.peaks (1.44, 3.71, 62.40 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HA ILE 91 OK 100 100 100 100 3.3-3.5 3.8=100 HG3 LYS 93 - HA ILE 91 far 0 71 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 2950 from aliabs.peaks (1.06, 3.71, 62.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HA ILE 91 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2951 from aliabs.peaks (0.34, 3.71, 62.40 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HA ILE 91 OK 100 100 100 100 2.2-2.3 2987=100, 2989/2963=55...(28) Violated in 0 structures by 0.00 A. Peak 2953 from aliabs.peaks (4.19, 2.40, 35.83 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HB ILE 91 OK 100 100 100 100 3.0-3.7 2828=100, 8976/2.1=65...(18) HA LEU 64 - HB ILE 91 far 0 99 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2955 from aliabs.peaks (3.71, 2.40, 35.83 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HB ILE 91 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 108 - HB ILE 91 far 0 78 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2956 from aliabs.peaks (2.40, 2.40, 35.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 91 + HB ILE 91 OK 100 100 - 100 Peak 2957 from aliabs.peaks (0.94, 2.40, 35.83 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HB ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 108 + HB ILE 91 OK 38 89 55 78 4.0-4.6 3.2/9944=31, ~10173=18...(13) HB2 LEU 64 - HB ILE 91 far 0 65 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 2958 from aliabs.peaks (1.44, 2.40, 35.83 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 LYS 93 - HB ILE 91 far 0 71 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 2959 from aliabs.peaks (1.06, 2.40, 35.83 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LEU 116 - HB ILE 91 far 0 98 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2960 from aliabs.peaks (0.34, 2.40, 35.83 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HB ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2963 from aliabs.peaks (3.71, 0.94, 17.96 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.2-2.3 3.2=100 HA LEU 108 - QG2 ILE 91 far 0 78 0 - 5.5-6.2 HB THR 74 - QG2 ILE 91 far 0 100 0 - 7.6-8.0 HA THR 107 - QG2 ILE 91 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2964 from aliabs.peaks (2.40, 0.94, 17.96 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 MET 68 - QG2 ILE 91 far 0 71 0 - 6.6-6.7 HG2 MET 59 - QG2 ILE 91 far 0 99 0 - 7.6-9.4 HG3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2965 from aliabs.peaks (0.94, 0.94, 17.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 91 + QG2 ILE 91 OK 100 100 - 100 Peak 2966 from aliabs.peaks (1.44, 0.94, 17.96 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + QG2 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 LEU 66 - QG2 ILE 91 far 0 63 0 - 7.5-8.0 HG3 LYS 93 - QG2 ILE 91 far 0 71 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 2967 from aliabs.peaks (1.06, 0.94, 17.96 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.4-2.4 3.2=98, 2.1/2989=73...(22) HB2 LEU 116 - QG2 ILE 91 far 0 98 0 - 6.2-7.3 QD2 LEU 26 - QG2 ILE 91 far 0 81 0 - 7.8-8.3 QG2 THR 110 - QG2 ILE 91 far 0 83 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2968 from aliabs.peaks (0.34, 0.94, 17.96 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 91 + QG2 ILE 91 OK 100 100 100 100 1.8-2.0 2989=100, 2.1/2967=62...(29) QD2 LEU 42 - QG2 ILE 91 far 0 99 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 2971 from aliabs.peaks (3.71, 1.44, 26.96 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.3-3.5 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 78 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 2972 from aliabs.peaks (2.40, 1.44, 26.96 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 MET 59 - HG12 ILE 91 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2973 from aliabs.peaks (0.94, 1.44, 26.96 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 108 - HG12 ILE 91 far 0 89 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 2974 from aliabs.peaks (1.44, 1.44, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 91 + HG12 ILE 91 OK 100 100 - 100 Peak 2975 from aliabs.peaks (1.06, 1.44, 26.96 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2976 from aliabs.peaks (0.34, 1.44, 26.96 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2979 from aliabs.peaks (3.71, 1.06, 26.96 ppm; 5.70 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + HG13 ILE 91 OK 100 100 100 100 3.9-3.9 3.8=100 HA LEU 108 - HG13 ILE 91 far 0 78 0 - 6.9-7.7 HB THR 74 - HG13 ILE 91 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2980 from aliabs.peaks (2.40, 1.06, 26.96 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2981 from aliabs.peaks (0.94, 1.06, 26.96 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.4-2.4 3.2=100 HB2 LEU 108 - HG13 ILE 91 far 0 89 0 - 4.6-5.6 HB2 LEU 64 - HG13 ILE 91 far 0 65 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2982 from aliabs.peaks (1.44, 1.06, 26.96 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 86 - HG13 ILE 91 far 0 71 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2983 from aliabs.peaks (1.06, 1.06, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG13 ILE 91 OK 100 100 - 100 Peak 2984 from aliabs.peaks (0.34, 1.06, 26.96 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2987 from aliabs.peaks (3.71, 0.34, 10.47 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.2-2.3 2951=100, 2963/2989=57...(28) HB THR 74 - QD1 ILE 91 far 0 100 0 - 7.2-7.4 HA LEU 108 - QD1 ILE 91 far 0 78 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 2988 from aliabs.peaks (2.40, 0.34, 10.47 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + QD1 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 MET 68 - QD1 ILE 91 far 0 71 0 - 8.6-8.9 HG2 MET 59 - QD1 ILE 91 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2989 from aliabs.peaks (0.94, 0.34, 10.47 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.8-2.0 2968=100, 2967/2.1=60...(29) HB2 LEU 108 - QD1 ILE 91 far 0 89 0 - 5.7-6.4 HB2 LEU 64 - QD1 ILE 91 far 0 65 0 - 9.4-10.4 QD2 LEU 29 - QD1 ILE 91 far 0 78 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2990 from aliabs.peaks (1.44, 0.34, 10.47 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 93 - QD1 ILE 91 far 0 71 0 - 7.9-8.2 HG3 LYS 86 - QD1 ILE 91 far 0 71 0 - 8.9-9.1 HG LEU 126 - QD1 ILE 91 far 0 73 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2991 from aliabs.peaks (1.06, 0.34, 10.47 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 116 - QD1 ILE 91 far 0 98 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 2992 from aliabs.peaks (0.34, 0.34, 10.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + QD1 ILE 91 OK 100 100 - 100 Peak 2995 from aliabs.peaks (3.66, 3.66, 66.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 92 + HA THR 92 OK 100 100 - 100 Peak 2996 from aliabs.peaks (4.25, 3.66, 66.86 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 92 + HA THR 92 OK 100 100 100 100 2.5-2.5 3.0=100 HA LYS 93 - HA THR 92 far 0 63 0 - 4.8-4.9 HA LEU 95 - HA THR 92 far 0 73 0 - 5.5-5.6 HB THR 99 - HA THR 92 far 0 89 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 2997 from aliabs.peaks (1.16, 3.66, 66.86 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 92 + HA THR 92 OK 100 100 100 100 2.2-2.2 3.2=100 QD1 LEU 69 + HA THR 92 OK 52 78 100 66 3.5-3.7 9074/9067=23...(15) HB2 LEU 72 - HA THR 92 far 0 73 0 - 6.6-6.8 QB ALA 105 - HA THR 92 far 0 71 0 - 7.4-7.9 HG LEU 64 - HA THR 92 far 0 99 0 - 7.8-8.0 HG2 LYS 76 - HA THR 92 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2999 from aliabs.peaks (4.30, 4.25, 67.40 ppm; 4.92 A increased from 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HB THR 92 OK 100 100 100 100 4.4-4.8 8947/2.1=97, 8952/2.8=80...(10) HA LEU 95 - HB THR 92 far 0 63 0 - 7.1-7.3 HA SER 100 - HB THR 92 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 3001 from aliabs.peaks (3.66, 4.25, 67.40 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + HB THR 92 OK 100 100 100 100 2.5-2.5 3.0=100 HA2 GLY 94 - HB THR 92 far 0 96 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 3002 from aliabs.peaks (4.25, 4.25, 67.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 92 + HB THR 92 OK 100 100 - 100 Peak 3003 from aliabs.peaks (1.16, 4.25, 67.40 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 92 + HB THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 - HB THR 92 far 0 78 0 - 5.3-5.6 QB ALA 105 - HB THR 92 far 0 71 0 - 6.9-7.4 HB2 LEU 72 - HB THR 92 far 0 73 0 - 8.6-8.8 HG LEU 64 - HB THR 92 far 0 99 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3006 from aliabs.peaks (3.66, 1.16, 21.95 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 92 + QG2 THR 92 OK 99 100 100 99 2.2-2.2 3.2=75, 2.9/7076=45...(20) HA2 GLY 94 - QG2 THR 92 far 0 96 0 - 7.5-7.6 HA ILE 83 - QG2 THR 92 far 0 97 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3007 from aliabs.peaks (4.25, 1.16, 21.95 ppm; 2.61 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 92 + QG2 THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 99 - QG2 THR 92 far 0 89 0 - 4.8-5.2 HA LYS 93 - QG2 THR 92 far 0 63 0 - 5.4-5.4 HA LEU 95 - QG2 THR 92 far 0 73 0 - 6.8-6.9 HB THR 102 - QG2 THR 92 far 0 87 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3008 from aliabs.peaks (1.16, 1.16, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 92 + QG2 THR 92 OK 100 100 - 100 Peak 3011 from aliabs.peaks (4.22, 4.22, 58.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HA LYS 93 OK 100 100 - 100 HA PHE 67 + HA PHE 67 OK 41 41 - 100 Peak 3012 from aliabs.peaks (1.84, 4.22, 58.61 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 93 + HA LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 MET 68 - HA PHE 67 far 0 41 0 - 5.7-5.8 HG LEU 69 - HA PHE 67 far 0 45 0 - 7.9-8.1 HB3 MET 68 - HA LYS 93 far 0 83 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 3013 from aliabs.peaks (1.89, 4.22, 58.61 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 LEU 69 - HA PHE 67 far 0 49 0 - 5.7-5.9 QE MET 68 - HA PHE 67 far 0 35 0 - 6.1-6.3 QE MET 68 - HA LYS 93 far 0 73 0 - 6.4-6.8 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.6-8.4 HB ILE 101 - HA LYS 93 far 0 95 0 - 9.4-9.9 HB2 LYS 36 - HA PHE 67 far 0 46 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3014 from aliabs.peaks (1.54, 4.22, 58.61 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-2.7 3046=100, 1.8/3057=64...(20) HB2 LEU 29 - HA PHE 67 far 0 55 0 - 5.8-6.8 HB2 LYS 123 - HA PHE 67 far 0 32 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3015 from aliabs.peaks (1.41, 4.22, 58.61 ppm; 3.56 A increased from 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 3.4-3.6 3057=100, 1.8/3046=81...(22) HB2 ARG 35 - HA PHE 67 far 0 53 0 - 5.3-8.1 HG LEU 116 - HA PHE 67 far 0 52 0 - 6.1-7.0 HG12 ILE 91 - HA LYS 93 far 0 71 0 - 8.3-8.5 HG2 LYS 36 - HA PHE 67 far 0 51 0 - 10.0-12.4 Violated in 2 structures by 0.01 A. Peak 3016 from aliabs.peaks (1.71, 4.22, 58.61 ppm; 4.21 A increased from 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HD2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.7-4.0 3069/3.0=79, 3.0/3046=79...(36) HG LEU 97 - HA LYS 93 far 0 76 0 - 4.9-5.5 HB3 LEU 95 - HA LYS 93 far 0 100 0 - 5.8-6.0 HG3 ARG 89 - HA LYS 93 far 0 87 0 - 6.0-9.2 HG LEU 26 - HA PHE 67 far 0 45 0 - 8.4-9.1 HD2 LYS 36 - HA PHE 67 far 0 33 0 - 9.6-11.7 HB3 LEU 95 - HA PHE 67 far 0 56 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3017 from aliabs.peaks (1.66, 4.22, 58.61 ppm; 3.79 A): 1 out of 11 assignments used, quality = 1.00: * HD3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-3.5 3052/3046=71, 3079=64...(37) HG LEU 97 - HA LYS 93 far 0 85 0 - 4.9-5.5 HB VAL 71 - HA PHE 67 far 0 57 0 - 5.8-6.1 HB2 MET 68 - HA PHE 67 far 0 55 0 - 6.6-6.6 HG2 ARG 89 - HA LYS 93 far 0 100 0 - 6.8-9.9 HB3 LEU 26 - HA PHE 67 far 0 44 0 - 7.0-7.6 HB2 LEU 95 - HA LYS 93 far 0 100 0 - 7.0-7.1 HB2 MET 68 - HA LYS 93 far 0 99 0 - 7.5-7.9 HB2 LEU 95 - HA PHE 67 far 0 57 0 - 8.1-8.5 HG LEU 26 - HA PHE 67 far 0 33 0 - 8.4-9.1 HG2 ARG 124 - HA PHE 67 far 0 53 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3018 from aliabs.peaks (2.95, 4.22, 58.61 ppm; 5.15 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 93 + HA LYS 93 OK 100 100 100 100 4.6-5.7 3.0/3017=89, 3.8/3046=86...(31) HE3 LYS 93 + HA LYS 93 OK 97 97 100 100 4.4-5.6 3.0/3017=89, 3.8/3046=86...(31) HB3 PHE 67 + HA PHE 67 OK 57 57 100 100 3.0-3.0 3.0=100 HA VAL 71 - HA PHE 67 far 0 26 0 - 6.5-6.7 HB2 ASP 30 - HA PHE 67 far 0 38 0 - 7.6-9.4 HB2 TYR 119 - HA PHE 67 far 0 50 0 - 7.7-8.7 HB2 TYR 115 - HA PHE 67 far 0 57 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3019 from aliabs.peaks (2.94, 4.22, 58.61 ppm; 4.84 A): 3 out of 5 assignments used, quality = 0.95: HE2 LYS 93 + HA LYS 93 OK 73 97 75 100 4.6-5.7 3.0/3017=84, 3.8/3046=80...(31) * HE3 LYS 93 + HA LYS 93 OK 60 100 60 100 4.4-5.6 3.0/3017=84, 3.8/3046=80...(31) HB3 PHE 67 + HA PHE 67 OK 51 51 100 100 3.0-3.0 3.0=100 HB2 TYR 119 - HA PHE 67 far 0 57 0 - 7.7-8.7 HB2 TYR 115 - HA PHE 67 far 0 52 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3021 from aliabs.peaks (4.08, 1.84, 32.09 ppm; 3.78 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB2 LYS 93 OK 100 100 100 100 3.4-3.6 2915=100, 3033/1.8=90...(4) HA GLU 90 - HB3 LYS 76 far 0 51 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 3023 from aliabs.peaks (4.22, 1.84, 32.09 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 63 0 - 6.2-6.3 HA LYS 85 - HB3 LYS 76 far 0 49 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3024 from aliabs.peaks (1.84, 1.84, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HB2 LYS 93 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 41 41 - 100 Peak 3025 from aliabs.peaks (1.89, 1.84, 32.09 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 - HB2 LYS 93 far 0 73 0 - 5.6-6.1 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 6.4-8.3 HB3 LYS 85 - HB3 LYS 76 far 0 30 0 - 6.5-8.0 HB3 LEU 126 - HB3 LYS 76 far 0 23 0 - 8.0-8.7 QE MET 68 - HB3 LYS 76 far 0 31 0 - 8.6-9.3 HB3 LEU 69 - HB3 LYS 76 far 0 43 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3026 from aliabs.peaks (1.54, 1.84, 32.09 ppm; 3.67 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.8-3.0 2.9=100 HD2 LYS 76 + HB3 LYS 76 OK 51 51 100 100 3.5-3.9 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 49 49 100 100 2.3-2.5 3.0=100 HD2 LYS 85 - HB3 LYS 76 far 0 28 0 - 4.6-5.5 HG3 LYS 85 - HB3 LYS 76 far 0 46 0 - 4.6-5.5 HB2 LEU 126 - HB3 LYS 76 far 0 26 0 - 7.3-8.5 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.3-8.7 HG3 LYS 76 - HB2 LYS 93 far 0 99 0 - 8.5-9.5 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 8.6-9.1 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.9-9.5 HG2 ARG 109 - HB3 LYS 76 far 0 34 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3027 from aliabs.peaks (1.41, 1.84, 32.09 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.3 2.9=100 HB VAL 82 - HB3 LYS 76 far 0 32 0 - 4.6-4.9 HG12 ILE 91 - HB3 LYS 76 far 0 30 0 - 5.4-6.2 HG12 ILE 91 - HB2 LYS 93 far 0 71 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 3028 from aliabs.peaks (1.71, 1.84, 32.09 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.7-3.4 3.4=100 HB3 GLU 81 - HB3 LYS 76 poor 13 36 100 35 3.0-4.0 10061/8891=13, 707=8...(7) HB2 LYS 85 - HB3 LYS 76 far 0 45 0 - 5.4-6.8 HG3 ARG 89 - HB2 LYS 93 far 0 87 0 - 5.7-9.1 HG LEU 97 - HB2 LYS 93 far 0 76 0 - 7.0-7.5 HB3 LEU 95 - HB2 LYS 93 far 0 100 0 - 7.5-7.7 HG3 ARG 89 - HB3 LYS 76 far 0 39 0 - 8.9-11.4 HD2 LYS 86 - HB3 LYS 76 far 0 50 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3029 from aliabs.peaks (1.66, 1.84, 32.09 ppm; 3.95 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.6-3.9 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 100 0 - 5.8-9.3 HG LEU 97 - HB2 LYS 93 far 0 85 0 - 7.0-7.5 HB2 MET 68 - HB2 LYS 93 far 0 99 0 - 7.3-7.8 HB2 LEU 95 - HB2 LYS 93 far 0 100 0 - 8.3-8.4 HG2 ARG 89 - HB3 LYS 76 far 0 51 0 - 8.8-10.8 HG2 ARG 124 - HB3 LYS 76 far 0 47 0 - 9.0-10.3 HB VAL 71 - HB3 LYS 76 far 0 51 0 - 9.1-9.9 HB VAL 71 - HB2 LYS 93 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3030 from aliabs.peaks (2.95, 1.84, 32.09 ppm; 6.56 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 4.0-5.0 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 4.0-5.2 5.1=100 HE3 LYS 85 + HB3 LYS 76 OK 27 50 70 78 3.8-8.3 ~2255=21, 11509/2.9=17...(10) HE2 LYS 85 + HB3 LYS 76 OK 26 51 65 78 5.3-7.7 ~2255=21, ~2255=17...(11) HA VAL 71 - HB3 LYS 76 far 0 23 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3031 from aliabs.peaks (2.94, 1.84, 32.09 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 99 100 100 99 4.0-5.2 5.1=99 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 99 4.0-5.0 5.1=99 HE3 LYS 85 - HB3 LYS 76 far 8 51 15 - 3.8-8.3 HE2 LYS 85 - HB3 LYS 76 far 5 48 10 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 3033 from aliabs.peaks (4.08, 1.89, 32.09 ppm; 3.35 A): 2 out of 12 assignments used, quality = 0.99: * HA GLU 90 + HB3 LYS 93 OK 98 100 100 98 2.8-3.2 2916=91, 3021/1.8=60...(4) HA LYS 24 + HB3 LYS 24 OK 37 37 100 100 2.7-3.0 3.0=100 HA GLN 25 - HB3 LYS 24 far 2 45 5 - 3.8-5.4 HA LYS 34 - HB2 LYS 36 far 0 73 0 - 5.6-6.5 HD3 PRO 33 - HB2 LYS 36 far 0 59 0 - 6.6-9.1 HA LYS 24 - HB2 LYS 36 far 0 44 0 - 6.9-9.2 HD2 PRO 33 - HB2 LYS 36 far 0 46 0 - 7.0-9.4 HA PRO 52 - HB3 LYS 48 far 0 39 0 - 7.2-7.7 HA LEU 26 - HB3 LYS 24 far 0 52 0 - 7.4-8.5 HA LEU 26 - HB2 LYS 36 far 0 62 0 - 7.5-9.2 HA GLN 25 - HB2 GLN 62 far 0 39 0 - 8.0-9.7 HA GLN 25 - HB2 LYS 36 far 0 54 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3035 from aliabs.peaks (4.22, 1.89, 32.09 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-2.7 3.0=100 HA PHE 45 + HB3 LYS 48 OK 29 67 50 86 3.1-4.5 1021=34, 10469/2.9=29...(10) HB THR 92 - HB3 LYS 93 far 0 63 0 - 5.2-5.3 HA PHE 43 - HB3 LYS 48 far 0 41 0 - 8.2-8.8 HB THR 92 - HB2 GLN 62 far 0 27 0 - 9.7-11.2 HA PHE 67 - HB2 LYS 36 far 0 54 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3036 from aliabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 48 + HB3 LYS 48 OK 39 39 100 100 1.8-1.8 1.8=100 HB2 LYS 24 + HB3 LYS 24 OK 34 34 100 100 1.8-1.8 1.8=100 HD3 LYS 36 - HB2 LYS 36 poor 16 52 30 - 2.1-4.2 HB3 GLU 28 - HB3 LYS 24 far 0 52 0 - 5.0-7.5 HB2 MET 11 - HB2 GLN 62 far 0 30 0 - 6.1-12.2 HB3 GLU 28 - HB2 LYS 36 far 0 62 0 - 7.8-9.7 HB2 LYS 24 - HB2 LYS 36 far 0 41 0 - 8.5-11.7 HB3 MET 68 - HB3 LYS 93 far 0 83 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3037 from aliabs.peaks (1.89, 1.89, 32.09 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 LYS 93 + HB3 LYS 93 OK 100 100 - 100 HB2 LYS 36 + HB2 LYS 36 OK 60 60 - 100 HB3 LYS 24 + HB3 LYS 24 OK 60 60 - 100 HB3 LYS 48 + HB3 LYS 48 OK 56 56 - 100 HB2 GLN 62 + HB2 GLN 62 OK 53 53 - 100 Peak 3038 from aliabs.peaks (1.54, 1.89, 32.09 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.3-2.9 2.9=100 HB2 LEU 29 - HB2 LYS 36 far 0 71 0 - 7.3-10.6 HG3 LYS 76 - HB3 LYS 93 far 0 99 0 - 8.5-9.6 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3039 from aliabs.peaks (1.41, 1.89, 32.09 ppm; 3.55 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-2.9 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 66 66 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HB3 LYS 48 OK 36 36 100 100 2.7-3.0 2.9=100 HB2 ARG 35 - HB2 LYS 36 poor 17 69 25 - 3.9-6.8 HG2 ARG 49 - HB3 LYS 48 far 0 53 0 - 4.7-7.2 HG12 ILE 91 - HB3 LYS 93 far 0 71 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 3040 from aliabs.peaks (1.71, 1.89, 32.09 ppm; 4.02 A): 2 out of 10 assignments used, quality = 1.00: * HD2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.1-3.6 3.4=100 HD2 LYS 36 + HB2 LYS 36 OK 44 44 100 100 2.2-3.5 3.6=100 HG3 ARG 89 - HB3 LYS 93 lone 0 87 25 0 4.4-7.8 HG LEU 97 - HB3 LYS 93 far 0 76 0 - 6.5-7.1 HB ILE 58 - HB2 GLN 62 far 0 32 0 - 7.4-7.8 HG LEU 26 - HB3 LYS 24 far 0 49 0 - 7.5-9.1 HB3 LEU 95 - HB3 LYS 93 far 0 100 0 - 7.7-7.9 HB3 LEU 95 - HB2 GLN 62 far 0 53 0 - 7.9-8.9 HG LEU 97 - HB2 GLN 62 far 0 34 0 - 8.1-9.5 HG LEU 26 - HB2 LYS 36 far 0 59 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 3041 from aliabs.peaks (1.66, 1.89, 32.09 ppm; 3.81 A): 3 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.0-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 1.9-3.5 3.6=100 HG2 ARG 89 - HB3 LYS 93 far 0 100 0 - 4.5-8.1 HB3 LEU 26 - HB2 LYS 36 far 0 57 0 - 6.5-8.3 HG LEU 97 - HB3 LYS 93 far 0 85 0 - 6.5-7.1 HG LEU 26 - HB3 LYS 24 far 0 37 0 - 7.5-9.1 HB3 LEU 26 - HB3 LYS 24 far 0 48 0 - 8.1-8.7 HG LEU 97 - HB2 GLN 62 far 0 40 0 - 8.1-9.5 HB2 MET 68 - HB3 LYS 93 far 0 99 0 - 8.3-8.8 HB2 LEU 95 - HB3 LYS 93 far 0 100 0 - 8.7-8.9 HB2 LEU 95 - HB2 GLN 62 far 0 54 0 - 8.8-9.6 HG LEU 26 - HB2 LYS 36 far 0 44 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 3042 from aliabs.peaks (2.95, 1.89, 32.09 ppm; 5.37 A): 5 out of 12 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.0-4.7 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.1-5.5 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.8-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.3-4.7 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 53 55 95 100 3.4-6.6 ~10971=56, ~11476=50...(21) HB3 TYR 27 - HB3 LYS 24 poor 9 46 20 - 5.5-6.8 HB2 HIS 14 - HB2 GLN 62 far 5 33 15 - 4.5-11.8 HB3 HIS 14 - HB2 GLN 62 far 4 27 15 - 3.4-11.4 HB2 ASP 30 - HB2 LYS 36 far 0 50 0 - 7.9-10.1 HB3 PHE 67 - HB2 LYS 36 far 0 73 0 - 8.3-9.6 HB2 HIS 14 - HB3 LYS 24 far 0 39 0 - 9.6-18.6 HB3 HIS 14 - HB3 LYS 24 far 0 32 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 3043 from aliabs.peaks (2.94, 1.89, 32.09 ppm; 5.11 A): 5 out of 11 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.1-5.5 5.1=99, 3.0/3070=94...(58) HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.0-4.7 5.1=99, 3.0/3070=94...(58) HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.3-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 2.8-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 33 37 90 99 3.4-6.6 ~10971=51, ~11476=45...(21) HE2 LYS 61 - HB2 GLN 62 poor 7 33 20 - 5.2-8.8 HB3 HIS 14 - HB2 GLN 62 far 4 41 10 - 3.4-11.4 HE3 LYS 61 - HB2 GLN 62 far 4 27 15 - 5.2-8.5 HB3 TYR 27 - HB3 LYS 24 far 3 30 10 - 5.5-6.8 HB3 PHE 67 - HB2 LYS 36 far 0 66 0 - 8.3-9.6 HB3 HIS 14 - HB3 LYS 24 far 0 48 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 3046 from aliabs.peaks (4.22, 1.54, 24.58 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.1-2.7 3014=97, 3057/1.8=63...(20) HB THR 92 - HG2 LYS 93 far 0 63 0 - 6.1-6.6 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3047 from aliabs.peaks (1.84, 1.54, 24.58 ppm; 3.48 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 85 85 100 100 2.3-2.5 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 70 0 - 6.7-7.9 HG LEU 69 - HG3 LYS 76 far 0 83 0 - 8.5-9.0 HB2 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.5-9.5 HB3 LEU 126 - HG3 LYS 76 far 0 81 0 - 9.9-11.2 HB3 MET 68 - HG2 LYS 93 far 0 83 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3048 from aliabs.peaks (1.89, 1.54, 24.58 ppm; 3.26 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 ARG 89 - HG2 LYS 93 far 0 98 0 - 5.9-9.2 HB3 LYS 85 - HG3 LYS 76 far 0 65 0 - 6.7-7.9 QE MET 68 - HG2 LYS 93 far 0 73 0 - 7.1-7.9 QE MET 68 - HG3 LYS 76 far 0 68 0 - 7.9-8.3 HB3 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.5-9.6 HB3 ARG 89 - HG3 LYS 76 far 0 93 0 - 8.7-9.8 HB3 LEU 69 - HG3 LYS 76 far 0 88 0 - 9.5-10.1 HB3 LEU 126 - HG3 LYS 76 far 0 52 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3049 from aliabs.peaks (1.54, 1.54, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG2 LYS 93 OK 100 100 - 100 HG3 LYS 76 + HG3 LYS 76 OK 95 95 - 100 Peak 3050 from aliabs.peaks (1.41, 1.54, 24.58 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 91 - HG3 LYS 76 far 0 65 0 - 3.8-4.2 HB VAL 82 - HG3 LYS 76 far 0 70 0 - 5.0-5.7 HG12 ILE 91 - HG2 LYS 93 far 0 71 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3051 from aliabs.peaks (1.71, 1.54, 24.58 ppm; 3.11 A increased from 2.93 A): 1 out of 9 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 81 - HG3 LYS 76 far 0 77 0 - 5.1-6.0 HB2 LYS 85 - HG3 LYS 76 far 0 90 0 - 5.4-6.4 HG3 ARG 89 - HG2 LYS 93 far 0 87 0 - 5.9-10.6 HG3 ARG 89 - HG3 LYS 76 far 0 81 0 - 6.6-9.2 HG LEU 97 - HG2 LYS 93 far 0 76 0 - 7.0-7.6 HB3 LEU 95 - HG2 LYS 93 far 0 100 0 - 7.7-8.5 HD2 LYS 86 - HG3 LYS 76 far 0 95 0 - 9.7-10.4 HD2 LYS 93 - HG3 LYS 76 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3052 from aliabs.peaks (1.66, 1.54, 24.58 ppm; 2.76 A): 1 out of 8 assignments used, quality = 0.99: * HD3 LYS 93 + HG2 LYS 93 OK 99 100 100 99 2.3-2.5 3082=87, 3063/1.8=29...(31) HG2 ARG 89 - HG3 LYS 76 far 0 97 0 - 6.5-8.8 HG2 ARG 89 - HG2 LYS 93 far 0 100 0 - 7.0-10.9 HG LEU 97 - HG2 LYS 93 far 0 85 0 - 7.0-7.6 HB2 LEU 95 - HG2 LYS 93 far 0 100 0 - 8.8-9.7 HB2 MET 68 - HG2 LYS 93 far 0 99 0 - 8.8-9.7 HB VAL 71 - HG3 LYS 76 far 0 97 0 - 8.9-9.4 HB2 MET 68 - HG3 LYS 76 far 0 95 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3053 from aliabs.peaks (2.95, 1.54, 24.58 ppm; 4.37 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.5-4.0 3.8=100 HE3 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.8-3.9 3.8=100 HE3 LYS 85 - HG3 LYS 76 far 5 95 5 - 4.9-9.1 HE2 LYS 85 - HG3 LYS 76 far 0 97 0 - 5.8-8.9 HA VAL 71 - HG3 LYS 76 far 0 52 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 3054 from aliabs.peaks (2.94, 1.54, 24.58 ppm; 3.91 A increased from 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.9 3.8=100 HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.5-4.0 3.8=100 HE3 LYS 85 - HG3 LYS 76 far 0 96 0 - 4.9-9.1 HE2 LYS 85 - HG3 LYS 76 far 0 93 0 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 3057 from aliabs.peaks (4.22, 1.41, 24.58 ppm; 3.64 A increased from 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 3.4-3.6 3015=100, 3046/1.8=83...(22) HB THR 92 - HG3 LYS 93 far 0 63 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 3058 from aliabs.peaks (1.84, 1.41, 24.58 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 3059 from aliabs.peaks (1.89, 1.41, 24.58 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.6-2.9 2.9=100 QE MET 68 - HG3 LYS 93 far 0 73 0 - 6.8-7.4 HB3 ARG 89 - HG3 LYS 93 far 0 98 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 3060 from aliabs.peaks (1.54, 1.41, 24.58 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3061 from aliabs.peaks (1.41, 1.41, 24.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 93 + HG3 LYS 93 OK 100 100 - 100 Peak 3062 from aliabs.peaks (1.71, 1.41, 24.58 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HG3 ARG 89 - HG3 LYS 93 far 0 87 0 - 6.1-10.4 HG LEU 97 - HG3 LYS 93 far 0 76 0 - 8.2-8.8 HB3 LEU 95 - HG3 LYS 93 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 3063 from aliabs.peaks (1.66, 1.41, 24.58 ppm; 3.04 A increased from 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 89 - HG3 LYS 93 far 0 100 0 - 6.7-10.5 HG LEU 97 - HG3 LYS 93 far 0 85 0 - 8.2-8.8 HB2 MET 68 - HG3 LYS 93 far 0 99 0 - 8.9-9.5 HB2 LEU 95 - HG3 LYS 93 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3064 from aliabs.peaks (2.95, 1.41, 24.58 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.5 3.8=100 HE3 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 3065 from aliabs.peaks (2.94, 1.41, 24.58 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.6 3.8=70, 1.8/3105=33...(39) HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.1-3.5 3.8=70, 1.8/3105=36...(39) Violated in 0 structures by 0.00 A. Peak 3068 from aliabs.peaks (4.22, 1.71, 28.90 ppm; 4.17 A increased from 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.7-4.0 3016=97, 3017/1.8=85...(36) HA LYS 85 + HD2 LYS 86 OK 34 63 65 81 2.8-5.1 3.6/2725=36, 8861/3.5=32...(9) HB THR 92 - HD2 LYS 93 far 0 63 0 - 6.8-7.0 HA GLU 142 - HD2 LYS 86 far 0 38 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3069 from aliabs.peaks (1.84, 1.71, 28.90 ppm; 3.21 A increased from 3.02 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.7-3.4 3.4=80, 2.9/3051=36...(63) HB3 LYS 85 - HD2 LYS 86 far 0 43 0 - 4.8-6.8 HB2 ARG 144 - HD2 LYS 86 far 0 33 0 - 8.8-17.3 HB3 MET 68 - HD2 LYS 93 far 0 83 0 - 9.0-12.0 HB3 LYS 76 - HD2 LYS 86 far 0 54 0 - 9.8-10.4 Violated in 1 structures by 0.01 A. Peak 3070 from aliabs.peaks (1.89, 1.71, 28.90 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.1-3.6 3.4=90, 2.9/3051=38...(62) HB3 LYS 85 - HD2 LYS 86 far 0 40 0 - 4.8-6.8 HB3 ARG 89 - HD2 LYS 93 far 0 98 0 - 4.8-8.4 QE MET 68 - HD2 LYS 93 far 0 73 0 - 6.2-8.9 HB2 ARG 144 - HD2 LYS 86 far 0 50 0 - 8.8-17.3 HB3 ARG 89 - HD2 LYS 86 far 0 63 0 - 9.0-11.8 HB3 ARG 141 - HD2 LYS 86 far 0 66 0 - 9.4-11.0 Violated in 1 structures by 0.01 A. Peak 3071 from aliabs.peaks (1.54, 1.71, 28.90 ppm; 3.10 A increased from 2.92 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 135 - HD2 LYS 86 far 0 66 0 - 5.3-6.8 HG3 LYS 85 - HD2 LYS 86 far 0 61 0 - 5.7-6.7 HG2 ARG 109 - HD2 LYS 86 far 0 45 0 - 6.9-10.2 HD2 LYS 85 - HD2 LYS 86 far 0 38 0 - 7.3-8.7 HG3 LYS 76 - HD2 LYS 86 far 0 64 0 - 9.7-10.4 HG3 LYS 76 - HD2 LYS 93 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3072 from aliabs.peaks (1.41, 1.71, 28.90 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 86 + HD2 LYS 86 OK 42 42 100 100 2.6-3.0 3.0=100 HB VAL 82 - HD2 LYS 86 far 0 43 0 - 7.1-8.7 HB2 ARG 109 - HD2 LYS 86 far 0 40 0 - 7.7-11.5 HG12 ILE 91 - HD2 LYS 93 far 0 71 0 - 8.4-9.8 HG12 ILE 91 - HD2 LYS 86 far 0 40 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3073 from aliabs.peaks (1.71, 1.71, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 93 + HD2 LYS 93 OK 100 100 - 100 HD2 LYS 86 + HD2 LYS 86 OK 65 65 - 100 Peak 3074 from aliabs.peaks (1.66, 1.71, 28.90 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 - HD2 LYS 93 far 0 100 0 - 4.4-9.7 HG LEU 97 - HD2 LYS 93 far 0 85 0 - 7.3-8.9 HG2 ARG 89 - HD2 LYS 86 far 0 67 0 - 7.5-11.3 HB2 MET 68 - HD2 LYS 93 far 0 99 0 - 7.9-10.8 HB2 LEU 95 - HD2 LYS 93 far 0 100 0 - 8.2-10.9 HG13 ILE 136 - HD2 LYS 86 far 0 66 0 - 9.0-11.5 HG2 ARG 140 - HD2 LYS 86 far 0 62 0 - 9.0-11.4 HG3 ARG 141 - HD2 LYS 86 far 0 51 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3075 from aliabs.peaks (2.95, 1.71, 28.90 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.4-3.0 3.0=100 HE2 LYS 85 - HD2 LYS 86 far 0 67 0 - 7.1-9.7 HE3 LYS 85 - HD2 LYS 86 far 0 65 0 - 7.3-9.8 HB2 PHE 106 - HD2 LYS 86 far 0 66 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 3076 from aliabs.peaks (2.94, 1.71, 28.90 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 85 - HD2 LYS 86 far 0 63 0 - 7.1-9.7 HE3 LYS 85 - HD2 LYS 86 far 0 66 0 - 7.3-9.8 HB2 PHE 106 - HD2 LYS 86 far 0 60 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 3079 from aliabs.peaks (4.22, 1.66, 28.90 ppm; 3.71 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.1-3.5 3017=94, 3046/3052=69...(37) HA PHE 45 + HD3 LYS 48 OK 87 95 100 92 2.0-3.4 10830=40, 10469/3.0=37...(10) HA PHE 45 + HD2 LYS 48 OK 74 100 80 93 1.9-5.2 10469/3.0=37...(10) HB THR 92 - HD3 LYS 93 far 0 63 0 - 6.0-6.5 HA PHE 43 - HD2 LYS 48 far 0 71 0 - 7.4-9.4 HA ALA 134 - HG13 ILE 136 far 0 90 0 - 7.6-7.8 HA PHE 43 - HD3 LYS 48 far 0 63 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3080 from aliabs.peaks (1.84, 1.66, 28.90 ppm; 4.03 A increased from 3.58 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.6-3.9 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 68 68 100 100 3.3-4.1 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 61 61 100 100 2.9-4.2 3.6=100 HB VAL 80 - HG13 ILE 136 far 0 85 0 - 9.0-9.5 HB2 ARG 144 - HG13 ILE 136 far 0 53 0 - 9.6-20.8 HB3 MET 68 - HD3 LYS 93 far 0 83 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3081 from aliabs.peaks (1.89, 1.66, 28.90 ppm; 3.61 A): 5 out of 9 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=100 HB3 LYS 48 + HD2 LYS 48 OK 90 90 100 100 2.0-3.5 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 83 83 100 100 1.9-3.5 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 78 78 100 100 3.3-4.1 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 71 71 100 100 2.9-4.2 3.6=100 HB3 ARG 89 - HD3 LYS 93 far 0 98 0 - 5.4-7.8 QE MET 68 - HD3 LYS 93 far 0 73 0 - 7.3-9.1 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 8.2-8.7 HB2 ARG 144 - HG13 ILE 136 far 0 77 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 3082 from aliabs.peaks (1.54, 1.66, 28.90 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 ARG 109 + HG13 ILE 136 OK 31 70 45 97 3.4-4.9 ~9669=25, ~9669=23...(20) QB ALA 135 - HG13 ILE 136 far 0 95 0 - 4.9-5.0 HB3 LEU 79 - HG13 ILE 136 far 0 91 0 - 7.9-8.9 HB2 GLU 122 - HD3 LYS 48 far 0 90 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3083 from aliabs.peaks (1.41, 1.66, 28.90 ppm; 3.22 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 63 63 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HD3 LYS 48 OK 56 56 100 100 2.3-3.0 3.0=100 HB2 ARG 109 - HG13 ILE 136 far 0 63 0 - 4.4-5.5 HG2 ARG 49 - HD3 LYS 48 far 0 79 0 - 5.2-7.2 HG2 ARG 49 - HD2 LYS 48 far 0 87 0 - 5.4-8.7 HB VAL 82 - HG13 ILE 136 far 0 68 0 - 8.7-9.4 HD2 LYS 114 - HG13 ILE 136 far 0 90 0 - 8.8-11.6 HG12 ILE 91 - HD3 LYS 93 far 0 71 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3084 from aliabs.peaks (1.71, 1.66, 28.90 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 109 - HG13 ILE 136 far 0 84 0 - 4.6-6.1 HG3 ARG 89 - HD3 LYS 93 far 0 87 0 - 5.0-8.9 HG LEU 97 - HD3 LYS 93 far 0 76 0 - 6.8-8.5 HB3 LEU 95 - HD3 LYS 93 far 0 100 0 - 7.2-9.4 HD2 LYS 86 - HG13 ILE 136 far 0 93 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3085 from aliabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 93 93 - 100 Peak 3086 from aliabs.peaks (2.95, 1.66, 28.90 ppm; 3.44 A): 6 out of 7 assignments used, quality = 1.00: * HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-2.9 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 95 95 100 100 2.5-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3087 from aliabs.peaks (2.94, 1.66, 28.90 ppm; 3.34 A): 6 out of 7 assignments used, quality = 1.00: * HE3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 93 93 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 90 90 100 100 2.2-2.9 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3090 from aliabs.peaks (4.22, 2.95, 41.80 ppm; 4.78 A): 6 out of 10 assignments used, quality = 1.00: HA PHE 45 + HE2 LYS 48 OK 97 100 100 97 2.3-5.0 10469/3.6=57...(8) HA PHE 45 + HE3 LYS 48 OK 91 99 95 97 3.6-5.7 10469/3.6=57...(8) HA LYS 85 + HE2 LYS 85 OK 79 99 80 100 4.2-5.8 2573/3.5=83, 2574/3.5=72...(41) * HA LYS 93 + HE2 LYS 93 OK 70 100 70 100 4.6-5.7 3017/3.0=82, 3046/3.8=79...(31) HA LYS 93 + HE3 LYS 93 OK 55 92 60 100 4.4-5.6 3017/3.0=82, 3046/3.8=79...(31) HA LYS 85 + HE3 LYS 85 OK 43 96 45 100 2.9-6.0 2573/3.5=83, 2574/3.5=72...(39) HB THR 92 - HE3 LYS 93 far 0 52 0 - 7.9-8.9 HA PHE 43 - HE2 LYS 48 far 0 71 0 - 8.3-10.5 HB THR 92 - HE2 LYS 93 far 0 63 0 - 8.6-9.0 HA PHE 43 - HE3 LYS 48 far 0 70 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3091 from aliabs.peaks (1.84, 2.95, 41.80 ppm; 4.89 A): 6 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-5.0 3069/3.0=93, 5.1=86...(50) HB2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.0-5.2 3069/3.0=93, 5.1=86...(50) HB3 LYS 85 + HE2 LYS 85 OK 76 76 100 100 2.0-4.2 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 72 72 100 100 2.1-4.6 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 100 3.7-5.5 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 67 67 100 100 2.4-5.0 4.9=100 HB3 LYS 76 - HE3 LYS 85 far 13 86 15 - 3.8-8.3 HB3 LYS 76 - HE2 LYS 85 far 5 90 5 - 5.3-7.7 HB VAL 80 - HE2 LYS 85 far 0 93 0 - 7.1-10.5 HB VAL 80 - HE3 LYS 85 far 0 89 0 - 7.1-9.9 HB3 LEU 126 - HE3 LYS 85 far 0 83 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 87 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3092 from aliabs.peaks (1.89, 2.95, 41.80 ppm; 5.02 A): 8 out of 14 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-4.7 5.1=94, 3070/3.0=93...(50) HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.1-5.5 5.1=94, 3070/3.0=93...(50) HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 2.8-4.6 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.3-4.7 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 3.7-5.5 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.4-5.0 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 71 71 100 100 2.0-4.2 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 67 67 100 100 2.1-4.6 4.8=100 HB3 ARG 89 - HE3 LYS 93 far 0 88 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 98 0 - 6.5-9.6 QE MET 68 - HE3 LYS 93 far 0 62 0 - 7.8-10.0 QE MET 68 - HE2 LYS 93 far 0 73 0 - 7.8-9.8 HB3 LEU 126 - HE3 LYS 85 far 0 54 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 57 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3093 from aliabs.peaks (1.54, 2.95, 41.80 ppm; 3.67 A): 6 out of 15 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-4.0 3.8=91, 3052/3.0=72...(34) HG3 LYS 85 + HE2 LYS 85 OK 96 96 100 100 2.8-4.2 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 93 93 100 100 2.6-4.0 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.8-3.9 3.8=91, 3052/3.0=72...(34) HD2 LYS 85 + HE2 LYS 85 OK 68 68 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.2-3.0 2.9=100 HG3 LYS 76 - HE3 LYS 85 far 0 96 0 - 4.9-9.1 HD2 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.0-9.5 HG3 LYS 76 - HE2 LYS 85 far 0 99 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 100 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 6.7-8.7 HB2 LEU 126 - HE3 LYS 85 far 0 59 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 63 0 - 8.6-11.6 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3094 from aliabs.peaks (1.41, 2.95, 41.80 ppm; 4.25 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.1-3.5 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.1-3.6 3.8=100 HG2 LYS 48 + HE2 LYS 48 OK 63 63 100 100 3.0-4.2 3.6=100 HG2 LYS 48 + HE3 LYS 48 OK 62 62 100 100 2.0-3.6 3.6=100 HB VAL 82 - HE3 LYS 85 far 0 72 0 - 6.5-9.3 HG2 ARG 49 - HE3 LYS 48 far 0 86 0 - 7.1-10.0 HG2 ARG 49 - HE2 LYS 48 far 0 87 0 - 7.4-9.5 HB VAL 82 - HE2 LYS 85 far 0 76 0 - 7.5-9.4 HG2 LYS 86 - HE3 LYS 85 far 0 69 0 - 7.7-11.3 HG12 ILE 91 - HE3 LYS 85 far 0 67 0 - 8.2-11.5 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 8.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 71 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 3095 from aliabs.peaks (1.71, 2.95, 41.80 ppm; 4.69 A): 6 out of 16 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 96 96 100 100 2.4-5.0 4.8=91, 3.0/2652=43...(49) HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.4-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 92 92 100 100 3.2-5.1 4.8=91, 3.0/2652=42...(49) HB3 GLU 81 + HE3 LYS 85 OK 55 78 70 100 3.5-6.2 2617/3.5=34, ~8779=33...(23) HB3 GLU 81 + HE2 LYS 85 OK 41 83 50 100 4.0-6.2 2617/3.5=34, ~8779=33...(24) HG3 ARG 89 - HE2 LYS 93 far 0 87 0 - 6.0-11.4 HG3 ARG 89 - HE3 LYS 93 far 0 75 0 - 6.4-10.9 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 97 0 - 7.3-9.8 HG3 ARG 89 - HE2 LYS 85 far 0 87 0 - 8.4-14.9 HG3 ARG 89 - HE3 LYS 85 far 0 83 0 - 8.9-15.1 HB3 LEU 95 - HE3 LYS 93 far 0 91 0 - 9.0-11.5 HG LEU 97 - HE3 LYS 93 far 0 64 0 - 9.1-10.8 HG LEU 97 - HE2 LYS 93 far 0 76 0 - 9.5-10.6 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3096 from aliabs.peaks (1.66, 2.95, 41.80 ppm; 3.35 A): 6 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-2.9 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 6.3-11.3 HG LEU 97 - HE3 LYS 93 far 0 73 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 85 0 - 9.5-10.6 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 89 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3097 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 Peak 3098 from aliabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 98 98 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 96 96 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 Reference assignment not found: HE3 LYS 93 - HE2 LYS 93 Peak 3101 from aliabs.peaks (4.22, 2.94, 41.80 ppm; 5.23 A): 6 out of 10 assignments used, quality = 1.00: * HA LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.4-5.6 3017/3.0=91, 3046/3.8=87...(31) HA PHE 45 + HE3 LYS 48 OK 95 96 100 99 3.6-5.7 10469/3.6=67...(8) HA LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.6-5.7 3017/3.0=91, 3046/3.8=87...(31) HA LYS 85 + HE2 LYS 85 OK 91 91 100 100 4.2-5.8 2573/3.5=90, 2574/3.5=81...(41) HA PHE 45 + HE2 LYS 48 OK 87 88 100 99 2.3-5.0 10469/3.6=67...(8) HA LYS 85 + HE3 LYS 85 OK 54 97 55 100 2.9-6.0 2573/3.5=90, 2574/3.5=81...(39) HB THR 92 - HE3 LYS 93 far 0 63 0 - 7.9-8.9 HA PHE 43 - HE2 LYS 48 far 0 57 0 - 8.3-10.5 HB THR 92 - HE2 LYS 93 far 0 52 0 - 8.6-9.0 HA PHE 43 - HE3 LYS 48 far 0 65 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3102 from aliabs.peaks (1.84, 2.94, 41.80 ppm; 5.83 A): 7 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.0-5.2 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-5.0 5.1=100 HB3 LYS 85 + HE3 LYS 85 OK 74 74 100 100 2.1-4.6 4.8=100 HB3 LYS 85 + HE2 LYS 85 OK 66 66 100 100 2.0-4.2 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 63 63 100 100 2.4-5.0 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 55 55 100 100 3.7-5.5 4.9=100 HB3 LYS 76 + HE3 LYS 85 OK 39 89 55 80 3.8-8.3 ~2255=18, 8891/8336=16...(12) HB3 LYS 76 - HE2 LYS 85 poor 16 81 20 - 5.3-7.7 HB VAL 80 - HE2 LYS 85 far 0 84 0 - 7.1-10.5 HB VAL 80 - HE3 LYS 85 far 0 92 0 - 7.1-9.9 HB3 LEU 126 - HE3 LYS 85 far 0 85 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 77 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3103 from aliabs.peaks (1.89, 2.94, 41.80 ppm; 5.29 A): 8 out of 14 assignments used, quality = 1.00: * HB3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.1-5.5 5.1=100 HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-4.7 5.1=100 HB3 LYS 48 + HE3 LYS 48 OK 85 85 100 100 2.3-4.7 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 2.8-4.6 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 72 72 100 100 2.4-5.0 4.9=100 HB3 LYS 85 + HE3 LYS 85 OK 69 69 100 100 2.1-4.6 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 64 64 100 100 3.7-5.5 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.0-4.2 4.8=100 HB3 ARG 89 - HE3 LYS 93 far 0 98 0 - 6.5-9.7 HB3 ARG 89 - HE2 LYS 93 far 0 88 0 - 6.5-9.6 QE MET 68 - HE3 LYS 93 far 0 73 0 - 7.8-10.0 QE MET 68 - HE2 LYS 93 far 0 62 0 - 7.8-9.8 HB3 LEU 126 - HE3 LYS 85 far 0 56 0 - 9.1-12.3 HB3 LEU 126 - HE2 LYS 85 far 0 49 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3104 from aliabs.peaks (1.54, 2.94, 41.80 ppm; 3.54 A): 6 out of 15 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.8-3.9 3.8=81, 3052/3.0=69...(34) HG3 LYS 85 + HE3 LYS 85 OK 95 95 100 100 2.6-4.0 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-4.0 3.8=81, 3052/3.0=69...(34) HD2 LYS 85 + HE3 LYS 85 OK 66 66 100 100 2.2-3.0 2.9=100 HG3 LYS 85 + HE2 LYS 85 OK 66 88 75 100 2.8-4.2 3.5=100 HD2 LYS 85 + HE2 LYS 85 OK 59 59 100 100 2.2-3.0 2.9=100 HG3 LYS 76 - HE3 LYS 85 far 0 98 0 - 4.9-9.1 HD2 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.0-9.5 HG3 LYS 76 - HE2 LYS 85 far 0 92 0 - 5.8-8.9 HD2 LYS 76 - HE2 LYS 85 far 0 93 0 - 6.0-9.2 QB ALA 135 - HE2 LYS 85 far 0 94 0 - 6.5-9.4 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 6.7-8.7 HB2 LEU 126 - HE3 LYS 85 far 0 61 0 - 7.9-11.4 HB2 LEU 126 - HE2 LYS 85 far 0 54 0 - 8.6-11.6 HB2 GLU 122 - HE2 LYS 48 far 0 83 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3105 from aliabs.peaks (1.41, 2.94, 41.80 ppm; 4.42 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.1-3.6 3.8=100 HG3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.1-3.5 3.8=100 HG2 LYS 48 + HE3 LYS 48 OK 58 58 100 100 2.0-3.6 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 50 50 100 100 3.0-4.2 3.6=100 HB VAL 82 - HE3 LYS 85 far 0 74 0 - 6.5-9.3 HG2 ARG 49 - HE3 LYS 48 far 0 81 0 - 7.1-10.0 HG2 ARG 49 - HE2 LYS 48 far 0 72 0 - 7.4-9.5 HB VAL 82 - HE2 LYS 85 far 0 66 0 - 7.5-9.4 HG2 LYS 86 - HE3 LYS 85 far 0 71 0 - 7.7-11.3 HG12 ILE 91 - HE3 LYS 85 far 0 69 0 - 8.2-11.5 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 8.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 62 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 3106 from aliabs.peaks (1.71, 2.94, 41.80 ppm; 4.78 A): 6 out of 16 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 94 94 100 100 3.2-5.1 4.8=97, ~2573=39...(49) HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 87 87 100 100 2.4-5.0 4.8=97, ~2573=39...(49) HB3 GLU 81 + HE3 LYS 85 OK 56 81 70 100 3.5-6.2 2617/3.5=35, ~8779=34...(23) HB3 GLU 81 + HE2 LYS 85 OK 44 73 60 100 4.0-6.2 2617/3.5=35, ~8779=34...(24) HG3 ARG 89 - HE2 LYS 93 far 0 75 0 - 6.0-11.4 HG3 ARG 89 - HE3 LYS 93 far 0 87 0 - 6.4-10.9 HD2 LYS 86 - HE2 LYS 85 far 0 92 0 - 7.1-9.7 HD2 LYS 86 - HE3 LYS 85 far 0 98 0 - 7.3-9.8 HG3 ARG 89 - HE2 LYS 85 far 0 77 0 - 8.4-14.9 HG3 ARG 89 - HE3 LYS 85 far 0 85 0 - 8.9-15.1 HB3 LEU 95 - HE3 LYS 93 far 0 100 0 - 9.0-11.5 HG LEU 97 - HE3 LYS 93 far 0 76 0 - 9.1-10.8 HG LEU 97 - HE2 LYS 93 far 0 64 0 - 9.5-10.6 HB3 LEU 95 - HE2 LYS 93 far 0 91 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3107 from aliabs.peaks (1.66, 2.94, 41.80 ppm; 3.87 A): 6 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 89 89 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 86 86 100 100 2.2-2.9 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 92 0 - 5.8-11.5 HG2 ARG 89 - HE3 LYS 93 far 0 100 0 - 6.3-11.3 HG LEU 97 - HE3 LYS 93 far 0 85 0 - 9.1-10.8 HG2 ARG 89 - HE2 LYS 85 far 0 94 0 - 9.1-13.9 HG LEU 97 - HE2 LYS 93 far 0 73 0 - 9.5-10.6 HG2 ARG 89 - HE3 LYS 85 far 0 99 0 - 9.8-13.9 HB2 MET 68 - HE3 LYS 93 far 0 99 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3108 from aliabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE3 LYS 48 + HE3 LYS 48 OK 97 97 - 100 HE2 LYS 85 + HE2 LYS 85 OK 94 94 - 100 HE2 LYS 93 + HE2 LYS 93 OK 92 92 - 100 HE2 LYS 48 + HE2 LYS 48 OK 89 89 - 100 Reference assignment not found: HE2 LYS 93 - HE3 LYS 93 Peak 3109 from aliabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HE3 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE3 LYS 48 + HE3 LYS 48 OK 95 95 - 100 HE2 LYS 85 + HE2 LYS 85 OK 90 90 - 100 HE2 LYS 93 + HE2 LYS 93 OK 87 87 - 100 HE2 LYS 48 + HE2 LYS 48 OK 83 83 - 100 Peak 3112 from aliabs.peaks (3.65, 3.65, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 3113 from aliabs.peaks (3.96, 3.65, 46.49 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 29 - HA2 GLY 94 far 0 96 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3116 from aliabs.peaks (3.65, 3.96, 46.49 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 92 - HA3 GLY 94 far 0 96 0 - 5.6-5.7 Violated in 0 structures by 0.00 A. Peak 3117 from aliabs.peaks (3.96, 3.96, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 3120 from aliabs.peaks (4.28, 4.28, 54.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 95 + HA LEU 95 OK 100 100 - 100 HA ALA 135 + HA ALA 135 OK 68 68 - 100 Peak 3121 from aliabs.peaks (1.67, 4.28, 54.31 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 MET 68 + HA LEU 95 OK 94 99 100 94 3.2-3.6 8430/3124=46...(13) HG LEU 97 - HA LEU 95 far 0 87 0 - 5.0-5.4 HG13 ILE 136 - HA ALA 135 far 0 77 0 - 7.1-7.1 HB VAL 71 - HA LEU 95 far 0 100 0 - 7.2-7.6 HD3 LYS 93 - HA LEU 95 far 0 100 0 - 7.4-9.8 HG2 ARG 140 - HA ALA 135 far 0 71 0 - 7.5-7.9 HG3 ARG 141 - HA ALA 135 far 0 62 0 - 8.2-10.1 HG LEU 26 - HA LEU 95 far 0 73 0 - 9.7-10.9 HB3 LEU 26 - HA LEU 95 far 0 85 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3122 from aliabs.peaks (1.70, 4.28, 54.31 ppm; 3.68 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HG LEU 97 - HA LEU 95 far 0 85 0 - 5.0-5.4 HD2 LYS 86 - HA ALA 135 far 0 77 0 - 6.4-8.0 HD2 LYS 93 - HA LEU 95 far 0 100 0 - 6.9-10.1 HG3 ARG 141 - HA ALA 135 far 0 57 0 - 8.2-10.1 HB3 ARG 109 - HA ALA 135 far 0 59 0 - 9.3-10.3 HB3 GLU 81 - HA ALA 135 far 0 49 0 - 9.4-9.7 HB2 LYS 85 - HA ALA 135 far 0 64 0 - 9.7-10.3 HG LEU 26 - HA LEU 95 far 0 95 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3123 from aliabs.peaks (1.76, 4.28, 54.31 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 3.6-3.6 2.1/3124=84, 4.3=64...(18) HB ILE 83 - HA ALA 135 poor 17 70 25 - 4.2-4.4 HG LEU 72 - HA LEU 95 far 0 71 0 - 6.8-7.2 HG3 ARG 140 - HA ALA 135 far 0 59 0 - 7.7-9.1 HB3 MET 59 - HA LEU 95 far 0 85 0 - 8.3-10.2 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 8.8-10.8 HB2 GLU 81 - HA ALA 135 far 0 57 0 - 9.2-9.5 HG LEU 66 - HA LEU 95 far 0 100 0 - 9.3-10.8 HG LEU 39 - HA LEU 95 far 0 93 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3124 from aliabs.peaks (0.80, 4.28, 54.31 ppm; 2.97 A): 1 out of 7 assignments used, quality = 0.99: * QD2 LEU 95 + HA LEU 95 OK 99 100 100 99 2.6-2.8 3152=66, 2.1/3123=44...(20) QG1 VAL 80 - HA ALA 135 far 0 72 0 - 3.7-4.0 QD1 ILE 136 - HA ALA 135 far 0 55 0 - 4.5-4.7 QD2 LEU 72 - HA LEU 95 far 0 99 0 - 4.9-5.2 QD1 LEU 72 - HA LEU 95 far 0 65 0 - 7.3-7.6 QD1 LEU 79 - HA ALA 135 far 0 77 0 - 7.8-8.3 QG2 VAL 73 - HA LEU 95 far 0 73 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3125 from aliabs.peaks (0.83, 4.28, 54.31 ppm; 3.95 A increased from 3.32 A): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + HA LEU 95 OK 100 100 100 100 4.0-4.1 4.0=98, 2.1/3123=76...(21) QD2 LEU 97 + HA LEU 95 OK 67 81 85 98 4.2-4.7 10137/3.0=36, ~9103=27...(21) QG1 VAL 80 + HA ALA 135 OK 51 51 100 99 3.7-4.0 9627/2.1=68, ~9646=34...(15) Violated in 0 structures by 0.00 A. Peak 3128 from aliabs.peaks (4.28, 1.67, 42.25 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB THR 92 - HB2 LEU 95 far 0 73 0 - 6.3-6.5 HB THR 99 - HB2 LEU 95 far 0 99 0 - 9.7-11.4 HA LEU 95 - HB3 LEU 26 far 0 51 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3129 from aliabs.peaks (1.67, 1.67, 42.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 95 + HB2 LEU 95 OK 100 100 - 100 HB3 LEU 26 + HB3 LEU 26 OK 37 37 - 100 Peak 3130 from aliabs.peaks (1.70, 1.67, 42.25 ppm; 3.63 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB2 LEU 95 OK 79 85 95 98 3.8-4.2 3162/3.1=27, 2.1/3133=24...(28) HG LEU 26 + HB3 LEU 26 OK 44 44 100 100 2.8-3.0 3.0=100 HD2 LYS 93 - HB2 LEU 95 far 0 100 0 - 8.2-10.9 HG LEU 26 - HB2 LEU 95 far 0 95 0 - 8.5-9.7 HD2 LYS 36 - HB3 LEU 26 far 0 24 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 3131 from aliabs.peaks (1.76, 1.67, 42.25 ppm; 4.22 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 39 + HB3 LEU 26 OK 37 43 85 100 4.4-5.1 ~8121=42, ~10574=39...(28) HB3 ARG 35 - HB3 LEU 26 far 0 48 0 - 5.3-8.7 HG LEU 66 - HB3 LEU 26 far 0 51 0 - 5.6-6.4 HB3 MET 59 - HB2 LEU 95 far 0 85 0 - 6.5-8.5 HG LEU 72 - HB2 LEU 95 far 0 71 0 - 7.4-7.8 HG LEU 66 - HB2 LEU 95 far 0 100 0 - 7.5-9.2 HD2 LYS 36 - HB3 LEU 26 far 0 27 0 - 8.7-10.4 HB3 ARG 35 - HB2 LEU 95 far 0 98 0 - 9.2-11.5 HG LEU 39 - HB2 LEU 95 far 0 93 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3132 from aliabs.peaks (0.80, 1.67, 42.25 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.3-2.4 3.1=100 QD2 LEU 72 - HB2 LEU 95 far 0 99 0 - 5.6-6.0 QG2 VAL 73 - HB2 LEU 95 far 0 73 0 - 7.5-8.0 QD1 LEU 72 - HB2 LEU 95 far 0 65 0 - 8.1-8.3 HG LEU 42 - HB3 LEU 26 far 0 24 0 - 8.6-9.7 QD2 LEU 95 - HB3 LEU 26 far 0 51 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3133 from aliabs.peaks (0.83, 1.67, 42.25 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.5-2.5 3.1=100 QD2 LEU 97 + HB2 LEU 95 OK 81 81 100 100 3.1-3.6 10137/3.9=34...(34) HG LEU 42 - HB3 LEU 26 far 0 50 0 - 8.6-9.7 QD1 LEU 95 - HB3 LEU 26 far 0 51 0 - 9.0-9.6 QD2 LEU 97 - HB3 LEU 26 far 0 35 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3136 from aliabs.peaks (4.28, 1.70, 42.25 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 92 + HB3 LEU 95 OK 73 73 100 100 4.8-5.2 ~10082=58, ~9067=48...(23) HB THR 99 - HB3 LEU 95 far 0 99 0 - 8.2-10.0 HA ARG 89 - HB3 LEU 95 far 0 63 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 3137 from aliabs.peaks (1.67, 1.70, 42.25 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB3 LEU 95 OK 86 87 100 99 2.3-2.8 3161/3.1=29, 2.1/3220=26...(28) HB2 MET 68 - HB3 LEU 95 far 0 99 0 - 4.9-5.3 HD3 LYS 93 - HB3 LEU 95 far 0 100 0 - 7.2-9.4 HB VAL 71 - HB3 LEU 95 far 0 100 0 - 9.1-9.4 HG LEU 26 - HB3 LEU 95 far 0 73 0 - 9.5-10.8 HB2 PRO 57 - HB3 LEU 95 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3138 from aliabs.peaks (1.70, 1.70, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 95 + HB3 LEU 95 OK 100 100 - 100 Peak 3139 from aliabs.peaks (1.76, 1.70, 42.25 ppm; 4.69 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 MET 59 - HB3 LEU 95 far 0 85 0 - 5.5-7.3 HG LEU 72 - HB3 LEU 95 far 0 71 0 - 7.6-7.9 HG LEU 66 - HB3 LEU 95 far 0 100 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 3140 from aliabs.peaks (0.80, 1.70, 42.25 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 72 - HB3 LEU 95 far 0 99 0 - 6.2-6.6 QG2 VAL 73 - HB3 LEU 95 far 0 73 0 - 8.1-8.5 QD1 LEU 72 - HB3 LEU 95 far 0 65 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 3141 from aliabs.peaks (0.83, 1.70, 42.25 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.1-2.2 3.1=100 QD2 LEU 97 + HB3 LEU 95 OK 81 81 100 100 1.8-2.2 2.1/3137=42...(35) Violated in 0 structures by 0.00 A. Peak 3144 from aliabs.peaks (4.28, 1.76, 26.21 ppm; 5.13 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 95 + HG LEU 95 OK 100 100 100 100 3.6-3.6 4.3=100 HB THR 92 + HG LEU 95 OK 73 73 100 100 4.0-4.2 2.1/10082=62, ~9067=62...(22) HB THR 99 - HG LEU 95 far 0 99 0 - 7.2-8.7 HA ARG 89 - HG LEU 95 far 0 63 0 - 7.2-7.5 HA LEU 95 - HG LEU 66 far 0 97 0 - 9.3-10.8 HA LEU 95 - HG LEU 39 far 0 68 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3145 from aliabs.peaks (1.67, 1.76, 26.21 ppm; 4.10 A): 4 out of 18 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 68 + HG LEU 95 OK 99 99 100 100 4.1-4.3 8430/2.1=64, ~8427=43...(29) HG LEU 97 + HG LEU 95 OK 86 87 100 99 2.5-2.8 3161/2.1=40, ~10096=36...(23) HB3 LEU 26 + HG LEU 39 OK 43 51 85 100 4.4-5.1 ~8121=39, 10905/2.1=38...(27) HG LEU 26 - HG LEU 66 far 7 68 10 - 4.6-5.9 HB3 LEU 26 - HG LEU 66 far 0 79 0 - 5.6-6.4 HD3 LYS 93 - HG LEU 95 far 0 100 0 - 6.6-8.2 HG LEU 26 - HG LEU 39 far 0 43 0 - 6.8-7.4 HB2 PRO 57 - HG LEU 66 far 0 95 0 - 6.8-8.2 HB2 LEU 95 - HG LEU 66 far 0 97 0 - 7.5-9.2 HB2 LYS 114 - HG LEU 66 far 0 87 0 - 7.7-8.9 HB VAL 71 - HG LEU 95 far 0 100 0 - 7.8-8.0 HB VAL 71 - HG LEU 39 far 0 68 0 - 8.9-9.5 HB2 MET 68 - HG LEU 66 far 0 96 0 - 8.9-10.1 HB2 MET 68 - HG LEU 39 far 0 66 0 - 9.1-9.5 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 9.1-11.0 HG LEU 97 - HG LEU 66 far 0 81 0 - 9.6-11.9 HB2 LEU 95 - HG LEU 39 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3146 from aliabs.peaks (1.70, 1.76, 26.21 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HG LEU 97 + HG LEU 95 OK 84 85 100 99 2.5-2.8 3162/2.1=38, ~10096=33...(23) HG LEU 26 - HG LEU 66 far 0 90 0 - 4.6-5.9 HD2 LYS 93 - HG LEU 95 far 0 100 0 - 6.4-8.3 HG LEU 26 - HG LEU 39 far 0 60 0 - 6.8-7.4 HD2 LYS 36 - HG LEU 39 far 0 34 0 - 6.8-8.3 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.4-10.1 HB3 LEU 95 - HG LEU 66 far 0 97 0 - 8.7-10.6 HG LEU 97 - HG LEU 66 far 0 79 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3147 from aliabs.peaks (1.76, 1.76, 26.21 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 95 + HG LEU 95 OK 100 100 - 100 HG LEU 66 + HG LEU 66 OK 97 97 - 100 HG LEU 39 + HG LEU 39 OK 59 59 - 100 Peak 3148 from aliabs.peaks (0.80, 1.76, 26.21 ppm; 3.40 A): 1 out of 13 assignments used, quality = 1.00: * QD2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 - HG LEU 95 far 0 99 0 - 4.6-5.1 HG LEU 42 - HG LEU 66 far 0 55 0 - 5.2-8.1 QD1 LEU 72 - HG LEU 95 far 0 65 0 - 6.5-6.7 QG2 VAL 73 - HG LEU 95 far 0 73 0 - 6.6-6.9 QD2 LEU 95 - HG LEU 66 far 0 97 0 - 6.7-7.9 HG LEU 42 - HG LEU 39 far 0 34 0 - 7.3-7.8 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 8.3-8.7 QG2 VAL 73 - HG LEU 66 far 0 68 0 - 8.4-8.9 QD2 LEU 72 - HG LEU 39 far 0 66 0 - 9.7-10.2 QD1 LEU 79 - HG LEU 66 far 0 97 0 - 9.7-10.3 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 9.8-10.4 QG2 THR 74 - HG LEU 39 far 0 68 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3149 from aliabs.peaks (0.83, 1.76, 26.21 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 97 + HG LEU 95 OK 80 81 100 100 3.4-3.8 10137/7118=36, ~10096=34...(30) HG LEU 42 - HG LEU 66 far 0 97 0 - 5.2-8.1 QD1 LEU 95 - HG LEU 66 far 0 97 0 - 6.2-7.7 HG LEU 42 - HG LEU 39 far 0 67 0 - 7.3-7.8 QD2 LEU 97 - HG LEU 66 far 0 75 0 - 7.6-9.4 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.4-9.9 QG2 THR 74 - HG LEU 39 far 0 32 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3152 from aliabs.peaks (4.28, 0.80, 22.82 ppm; 2.82 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 95 + QD2 LEU 95 OK 99 100 100 99 2.6-2.8 3124=87, 3123/2.1=39...(20) HA3 GLY 78 + QG2 THR 74 OK 55 65 100 84 3.1-3.2 10253/4304=19...(13) HA LEU 95 - QD2 LEU 72 far 0 58 0 - 4.9-5.2 HB THR 92 - QD2 LEU 95 far 0 73 0 - 5.2-5.5 HA3 GLY 78 - QD1 LEU 79 far 0 97 0 - 5.5-5.9 HA ARG 89 - QD2 LEU 95 far 0 63 0 - 7.2-7.5 HB THR 92 - QD2 LEU 72 far 0 35 0 - 7.4-7.7 HB THR 99 - QD2 LEU 95 far 0 99 0 - 7.8-9.0 HA ALA 135 - QD1 LEU 79 far 0 91 0 - 7.8-8.3 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 8.1-8.8 HA PRO 118 - QD1 LEU 79 far 0 74 0 - 8.3-9.5 HA PRO 118 - QG2 THR 74 far 0 45 0 - 8.6-9.1 HB THR 99 - QD2 LEU 72 far 0 56 0 - 8.8-10.0 HA3 GLY 78 - QD2 LEU 72 far 0 57 0 - 9.1-9.3 HA ARG 89 - QD1 LEU 79 far 0 59 0 - 9.8-10.2 HA3 GLY 78 - QD2 LEU 95 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3153 from aliabs.peaks (1.67, 0.80, 22.82 ppm; 2.96 A): 5 out of 25 assignments used, quality = 1.00: * HB2 LEU 95 + QD2 LEU 95 OK 99 100 100 99 2.3-2.4 3.1=84, 3.0/3124=47...(19) HB2 MET 68 + QD2 LEU 95 OK 98 99 100 99 1.7-1.8 8430=59, 2.9/8427=42...(24) HB VAL 71 + QD2 LEU 72 OK 56 58 100 96 2.7-2.8 2.1/8516=34, ~10171=24...(20) HG2 ARG 124 + QG2 THR 74 OK 49 61 100 81 1.8-2.7 11070=28, 1.8/11073=21...(11) HB2 MET 68 + QD2 LEU 72 OK 38 56 100 68 2.7-3.1 8430=29, 1965/8424=21...(10) HG LEU 97 - QD2 LEU 95 far 0 87 0 - 4.0-4.2 HB VAL 71 - QD2 LEU 95 far 0 100 0 - 4.8-4.9 HG13 ILE 136 - QD1 LEU 79 far 0 98 0 - 5.0-5.7 HB2 LEU 95 - QD2 LEU 72 far 0 58 0 - 5.6-6.0 HB VAL 71 - QG2 THR 74 far 0 67 0 - 5.9-6.0 HG LEU 97 - QD2 LEU 72 far 0 44 0 - 6.8-7.3 HD3 LYS 93 - QD2 LEU 95 far 0 100 0 - 7.0-8.3 HD3 LYS 93 - QD2 LEU 72 far 0 58 0 - 7.0-8.4 HB2 LYS 114 - QD1 LEU 79 far 0 88 0 - 7.2-8.4 HG2 ARG 124 - QD1 LEU 79 far 0 93 0 - 8.1-9.5 HG2 ARG 89 - QD2 LEU 72 far 0 58 0 - 8.2-10.9 HB2 MET 68 - QG2 THR 74 far 0 65 0 - 8.5-8.8 HG LEU 26 - QD2 LEU 95 far 0 73 0 - 8.6-9.4 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 8.7-10.2 HB3 LEU 26 - QD2 LEU 95 far 0 85 0 - 8.8-9.2 HB2 PRO 57 - QD2 LEU 95 far 0 99 0 - 8.8-9.3 HG2 ARG 140 - QD1 LEU 79 far 0 93 0 - 9.4-10.3 HG2 ARG 124 - QD2 LEU 72 far 0 52 0 - 9.4-10.0 HB VAL 71 - QD1 LEU 79 far 0 98 0 - 9.7-10.4 HB2 PRO 57 - QD1 LEU 79 far 0 96 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3154 from aliabs.peaks (1.70, 0.80, 22.82 ppm; 3.35 A increased from 2.97 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LEU 95 + QD2 LEU 95 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 ARG 109 + QD1 LEU 79 OK 22 81 30 92 3.6-4.7 3.0/9271=43, 2.8/2400=21...(22) HG LEU 97 - QD2 LEU 95 far 0 85 0 - 4.0-4.2 HD2 LYS 93 - QD2 LEU 72 far 0 57 0 - 5.8-8.1 HB3 LEU 95 - QD2 LEU 72 far 0 58 0 - 6.2-6.6 HB3 GLU 81 - QD1 LEU 79 far 0 69 0 - 6.3-6.5 HD2 LYS 93 - QD2 LEU 95 far 0 100 0 - 6.4-8.3 HG LEU 97 - QD2 LEU 72 far 0 43 0 - 6.8-7.3 HB3 GLU 81 - QG2 THR 74 far 0 42 0 - 7.2-7.4 HD2 LYS 86 - QD1 LEU 79 far 0 98 0 - 7.9-9.7 HB2 LYS 85 - QD1 LEU 79 far 0 86 0 - 8.1-9.3 HG3 ARG 89 - QD2 LEU 72 far 0 38 0 - 8.2-10.6 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 8.4-9.5 HG LEU 26 - QD2 LEU 95 far 0 95 0 - 8.6-9.4 HB3 ARG 109 - QD2 LEU 95 far 0 85 0 - 9.4-10.7 HG3 ARG 89 - QD1 LEU 79 far 0 74 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3155 from aliabs.peaks (1.76, 0.80, 22.82 ppm; 2.74 A): 2 out of 19 assignments used, quality = 1.00: * HG LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 72 + QD2 LEU 72 OK 34 34 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD2 LEU 95 far 0 71 0 - 3.8-4.2 HB ILE 83 - QD1 LEU 79 far 0 92 0 - 4.3-4.8 HG LEU 95 - QD2 LEU 72 far 0 58 0 - 4.6-5.1 HB2 GLU 81 - QD1 LEU 79 far 0 78 0 - 6.2-6.5 HB2 GLU 81 - QG2 THR 74 far 0 48 0 - 6.6-6.9 HG LEU 66 - QD2 LEU 95 far 0 100 0 - 6.7-7.9 HB3 MET 59 - QD2 LEU 95 far 0 85 0 - 6.8-8.1 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 8.2-10.2 HG LEU 72 - QG2 THR 74 far 0 40 0 - 8.3-8.5 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 8.3-8.7 HB3 ARG 35 - QD2 LEU 72 far 0 54 0 - 8.5-10.9 HG LEU 72 - QD1 LEU 79 far 0 67 0 - 9.4-9.9 HG3 ARG 140 - QD1 LEU 79 far 0 81 0 - 9.5-11.4 HG LEU 39 - QD2 LEU 72 far 0 49 0 - 9.7-10.2 HG LEU 66 - QD1 LEU 79 far 0 98 0 - 9.7-10.3 HG LEU 95 - QD1 LEU 79 far 0 98 0 - 9.8-10.4 HG LEU 39 - QG2 THR 74 far 0 57 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3156 from aliabs.peaks (0.80, 0.80, 22.82 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + QD2 LEU 95 OK 100 100 - 100 QD1 LEU 79 + QD1 LEU 79 OK 98 98 - 100 QG2 THR 74 + QG2 THR 74 OK 66 66 - 100 QD2 LEU 72 + QD2 LEU 72 OK 56 56 - 100 Peak 3157 from aliabs.peaks (0.83, 0.80, 22.82 ppm; 2.50 A): 1 out of 16 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QG2 THR 74 far 0 43 0 - 3.4-3.9 QD2 LEU 97 - QD2 LEU 95 far 0 81 0 - 4.0-4.4 QD1 LEU 95 - QD2 LEU 72 far 0 58 0 - 5.0-5.3 QG1 VAL 80 - QD1 LEU 79 far 0 72 0 - 5.3-5.6 QG2 THR 74 - QD1 LEU 79 far 0 54 0 - 5.6-6.3 QG2 THR 74 - QD2 LEU 72 far 0 26 0 - 6.4-6.5 QD2 LEU 97 - QD2 LEU 72 far 0 40 0 - 6.8-7.3 QG2 THR 74 - QD2 LEU 95 far 0 57 0 - 7.3-7.7 QD1 LEU 95 - QD1 LEU 79 far 0 98 0 - 7.3-7.8 QD2 LEU 126 - QD1 LEU 79 far 0 72 0 - 7.8-8.3 QG1 VAL 80 - QG2 THR 74 far 0 43 0 - 8.4-8.6 QD1 LEU 95 - QG2 THR 74 far 0 67 0 - 8.5-8.9 QD2 LEU 126 - QD2 LEU 72 far 0 37 0 - 8.8-9.2 HG LEU 42 - QG2 THR 74 far 0 66 0 - 9.7-10.2 QD2 LEU 97 - QD1 LEU 79 far 0 76 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3160 from aliabs.peaks (4.28, 0.83, 26.88 ppm; 4.01 A increased from 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 4.0-4.1 4.0=100 HB THR 92 + QD1 LEU 95 OK 73 73 100 99 3.6-4.0 3.0/9067=67, 2.1/9074=51...(24) HA ARG 89 - QD1 LEU 95 far 0 63 0 - 6.4-6.7 HB THR 99 - QD1 LEU 95 far 0 99 0 - 7.0-8.3 HA PRO 118 - HG LEU 42 far 0 76 0 - 9.3-10.1 HA SER 100 - QD1 LEU 95 far 0 63 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3161 from aliabs.peaks (1.67, 0.83, 26.88 ppm; 3.31 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.5-2.5 3.1=100 HG LEU 97 + QD1 LEU 95 OK 85 87 100 98 1.9-2.3 3.0/10096=40, 2.1/941=26...(26) HB2 MET 68 - QD1 LEU 95 far 0 99 0 - 4.2-4.4 HB2 PRO 57 - QD1 LEU 95 far 0 99 0 - 6.8-7.2 HB VAL 71 - QD1 LEU 95 far 0 100 0 - 7.0-7.3 HD3 LYS 93 - QD1 LEU 95 far 0 100 0 - 7.3-8.5 HG LEU 26 - QD1 LEU 95 far 0 73 0 - 8.1-9.1 HD2 LYS 48 - HG LEU 42 far 0 99 0 - 8.6-11.0 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.6-9.5 HB3 LEU 26 - HG LEU 42 far 0 83 0 - 8.6-9.7 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 8.6-9.8 HB3 LEU 26 - QD1 LEU 95 far 0 85 0 - 9.0-9.6 HG LEU 26 - HG LEU 42 far 0 71 0 - 9.1-10.5 HB2 LYS 114 - HG LEU 42 far 0 90 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3162 from aliabs.peaks (1.70, 0.83, 26.88 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.2 3.1=100 HG LEU 97 + QD1 LEU 95 OK 83 85 100 97 1.9-2.3 3.0/10096=40, 2.1/941=26...(26) HD2 LYS 93 - QD1 LEU 95 far 0 100 0 - 7.3-8.6 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 7.9-9.1 HG LEU 26 - QD1 LEU 95 far 0 95 0 - 8.1-9.1 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 8.3-9.4 HG LEU 26 - HG LEU 42 far 0 93 0 - 9.1-10.5 HB ILE 58 - QD1 LEU 95 far 0 60 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 3163 from aliabs.peaks (1.76, 0.83, 26.88 ppm; 3.07 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 95 far 0 85 0 - 4.2-5.5 HG LEU 66 - HG LEU 42 far 0 99 0 - 5.2-8.1 HG LEU 72 - QD1 LEU 95 far 0 71 0 - 5.7-6.0 HG LEU 66 - QD1 LEU 95 far 0 100 0 - 6.2-7.7 HG LEU 39 - HG LEU 42 far 0 91 0 - 7.3-7.8 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 8.1-10.3 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.4-9.9 HB ILE 58 - QD1 LEU 95 far 0 65 0 - 9.5-9.8 HB3 ARG 35 - QD1 LEU 95 far 0 98 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3164 from aliabs.peaks (0.80, 0.83, 26.88 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - QD1 LEU 95 far 0 73 0 - 5.0-5.3 QD2 LEU 72 - QD1 LEU 95 far 0 99 0 - 5.0-5.3 QD1 LEU 72 - QD1 LEU 95 far 0 65 0 - 6.5-6.7 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 7.3-7.8 QG2 THR 74 - QD1 LEU 95 far 0 100 0 - 8.5-8.9 QG2 THR 74 - HG LEU 42 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3165 from aliabs.peaks (0.83, 0.83, 26.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 HG LEU 42 + HG LEU 42 OK 99 99 - 100 Peak 3168 from aliabs.peaks (4.38, 4.38, 53.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 96 + HA ASN 96 OK 100 100 - 100 HA ASP 30 + HA ASP 30 OK 51 51 - 100 Peak 3169 from aliabs.peaks (2.74, 4.38, 53.63 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 96 + HA ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 59 0 - 6.7-8.4 HB2 PHE 38 - HA ASP 30 far 0 39 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3170 from aliabs.peaks (3.12, 4.38, 53.63 ppm; 3.19 A increased from 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 96 + HA ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASN 96 - HA ASP 30 far 0 59 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 3175 from aliabs.peaks (4.38, 2.74, 36.78 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.99: * HA ASN 96 + HB2 ASN 96 OK 99 100 100 99 2.4-3.0 3.0=95, 7130/7131=40...(11) HA ASP 30 - HB2 ASN 96 far 0 95 0 - 6.7-8.4 HA ASP 65 - HB2 ASN 96 far 0 95 0 - 7.3-8.6 HB THR 51 - HB3 PHE 43 far 0 65 0 - 9.5-10.4 Violated in 1 structures by 0.00 A. Peak 3176 from aliabs.peaks (2.74, 2.74, 36.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + HB2 ASN 96 OK 100 100 - 100 HB3 PHE 43 + HB3 PHE 43 OK 80 80 - 100 Peak 3177 from aliabs.peaks (3.12, 2.74, 36.78 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB2 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3182 from aliabs.peaks (4.38, 3.12, 36.78 ppm; 3.17 A increased from 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 65 - HB3 ASN 96 far 0 95 0 - 7.1-8.1 HA ASP 30 - HB3 ASN 96 far 0 95 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 3183 from aliabs.peaks (2.74, 3.12, 36.78 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + HB3 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB3 ASN 96 far 0 100 0 - 9.6-20.4 Violated in 0 structures by 0.00 A. Peak 3184 from aliabs.peaks (3.12, 3.12, 36.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB3 ASN 96 OK 100 100 - 100 Peak 3188 from aliabs.peaks (7.66, 4.56, 52.55 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 97 + HA LEU 97 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3189 from aliabs.peaks (4.56, 4.56, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 97 + HA LEU 97 OK 100 100 - 100 Peak 3190 from aliabs.peaks (1.60, 4.56, 52.55 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 64 - HA LEU 97 far 0 76 0 - 7.8-9.2 HD3 LYS 61 - HA LEU 97 far 0 97 0 - 7.9-11.0 HG LEU 108 - HA LEU 97 far 0 100 0 - 8.0-9.5 HD2 LYS 61 - HA LEU 97 far 0 98 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 3191 from aliabs.peaks (1.26, 4.56, 52.55 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 97 + HA LEU 97 OK 100 100 100 100 2.9-3.0 3.0=100 QG2 THR 99 - HA LEU 97 far 0 100 0 - 6.4-7.3 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.8-9.9 HG2 LYS 61 - HA LEU 97 far 0 98 0 - 7.9-10.1 QG2 THR 102 - HA LEU 97 far 0 100 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 3192 from aliabs.peaks (1.68, 4.56, 52.55 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.6-3.7 4.3=100 HB2 LEU 95 + HA LEU 97 OK 87 87 100 100 6.4-6.7 ~10096=77, 4.6/10126=75...(14) HB3 LEU 95 + HA LEU 97 OK 85 85 100 100 4.7-5.0 ~10096=77, 4.6/10126=75...(15) HD3 LYS 93 - HA LEU 97 far 4 85 5 - 6.9-8.5 HD2 LYS 93 - HA LEU 97 far 0 76 0 - 8.0-9.6 HB2 MET 68 - HA LEU 97 far 0 96 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3193 from aliabs.peaks (0.85, 4.56, 52.55 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.0-2.3 3217=100, 7159/2.9=55...(28) QD1 LEU 95 - HA LEU 97 far 0 81 0 - 4.8-5.2 QD1 LEU 64 - HA LEU 97 far 0 89 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 3194 from aliabs.peaks (0.89, 4.56, 52.55 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 97 + HA LEU 97 OK 100 100 100 100 3.6-3.9 3.7=100 QD1 ILE 101 + HA LEU 97 OK 100 100 100 100 2.9-3.3 10178/3.0=83, 9172=77...(23) QG2 ILE 101 - HA LEU 97 far 0 100 0 - 6.0-6.6 QD1 LEU 64 - HA LEU 97 far 0 65 0 - 6.5-6.9 HB2 LEU 64 - HA LEU 97 far 0 73 0 - 6.5-7.7 QD2 LEU 29 - HA LEU 97 far 0 60 0 - 8.2-8.7 QG2 ILE 56 - HA LEU 97 far 0 100 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3196 from aliabs.peaks (4.56, 1.60, 41.43 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 98 - HB2 LEU 97 far 0 93 0 - 5.0-5.5 HA MET 59 - HB2 LEU 97 far 0 100 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 3197 from aliabs.peaks (1.60, 1.60, 41.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 97 + HB2 LEU 97 OK 100 100 - 100 HB2 LEU 79 + HB2 LEU 79 OK 69 69 - 100 Peak 3198 from aliabs.peaks (1.26, 1.60, 41.43 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 132 - HB2 LEU 79 far 0 74 0 - 5.7-6.3 QG2 THR 99 - HB2 LEU 97 far 0 100 0 - 5.8-7.6 QG2 THR 102 - HB2 LEU 97 far 0 100 0 - 7.6-10.2 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 8.3-10.4 HG2 LYS 61 - HB2 LEU 97 far 0 98 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 3199 from aliabs.peaks (1.68, 1.60, 41.43 ppm; 4.14 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 97 + HB2 LEU 97 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 95 - HB2 LEU 97 far 0 85 0 - 5.0-5.4 HB2 LEU 95 - HB2 LEU 97 far 0 87 0 - 6.5-7.0 HG2 ARG 124 - HB2 LEU 79 far 0 38 0 - 7.1-8.8 HD3 LYS 93 - HB2 LEU 97 far 0 85 0 - 7.5-9.0 HB2 PRO 57 - HB2 LEU 97 far 0 68 0 - 8.5-9.8 HG13 ILE 136 - HB2 LEU 79 far 0 60 0 - 8.5-9.1 HD2 LYS 93 - HB2 LEU 97 far 0 76 0 - 8.6-9.8 HG2 ARG 89 - HB2 LEU 97 far 0 87 0 - 9.5-11.0 HB2 MET 68 - HB2 LEU 97 far 0 96 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3200 from aliabs.peaks (0.85, 1.60, 41.43 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.4-2.6 3.1=100 QD1 LEU 95 + HB2 LEU 97 OK 47 81 60 97 4.1-4.3 10096/1.8=46...(28) QD1 LEU 64 - HB2 LEU 97 far 0 89 0 - 5.4-6.4 QG2 ILE 83 - HB2 LEU 79 far 0 64 0 - 7.2-7.6 QD1 LEU 64 - HB2 LEU 79 far 0 60 0 - 8.7-9.8 QD1 LEU 95 - HB2 LEU 79 far 0 53 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3201 from aliabs.peaks (0.89, 1.60, 41.43 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.1-2.2 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 100 100 100 100 1.8-1.9 10130=100, 8319/8325=52...(22) QG2 VAL 80 - HB2 LEU 79 far 0 68 0 - 4.5-4.8 QG2 ILE 101 - HB2 LEU 97 far 0 100 0 - 4.6-5.2 HB2 LEU 64 - HB2 LEU 97 far 0 73 0 - 5.2-7.0 QD1 LEU 64 - HB2 LEU 97 far 0 65 0 - 5.4-6.4 QD1 LEU 64 - HB2 LEU 79 far 0 41 0 - 8.7-9.8 QG2 ILE 56 - HB2 LEU 97 far 0 100 0 - 8.7-9.6 QD2 LEU 29 - HB2 LEU 97 far 0 60 0 - 8.8-9.5 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3203 from aliabs.peaks (4.56, 1.26, 41.43 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 98 - HB3 LEU 97 far 0 93 0 - 5.0-5.2 HA MET 59 - HB3 LEU 97 far 0 100 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 3204 from aliabs.peaks (1.60, 1.26, 41.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 108 - HB3 LEU 97 far 0 100 0 - 5.5-7.3 HB3 LEU 64 - HB3 LEU 97 far 0 76 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 3205 from aliabs.peaks (1.26, 1.26, 41.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 97 + HB3 LEU 97 OK 100 100 - 100 Peak 3206 from aliabs.peaks (1.68, 1.26, 41.43 ppm; 3.95 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 95 - HB3 LEU 97 far 0 85 0 - 4.6-4.8 HD3 LYS 93 - HB3 LEU 97 far 0 85 0 - 6.1-7.6 HB2 LEU 95 - HB3 LEU 97 far 0 87 0 - 6.1-6.4 HD2 LYS 93 - HB3 LEU 97 far 0 76 0 - 7.0-8.2 HG2 ARG 89 - HB3 LEU 97 far 0 87 0 - 8.3-9.5 HB2 MET 68 - HB3 LEU 97 far 0 96 0 - 8.4-8.9 HB2 PRO 57 - HB3 LEU 97 far 0 68 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3207 from aliabs.peaks (0.85, 1.26, 41.43 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 95 + HB3 LEU 97 OK 79 81 100 98 3.6-4.0 10096=40, 3228/3226=29...(29) QD1 LEU 64 - HB3 LEU 97 far 0 89 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 3208 from aliabs.peaks (0.89, 1.26, 41.43 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-2.6 3.2=100 QD1 ILE 101 + HB3 LEU 97 OK 99 100 100 99 2.6-3.1 10178/1.8=79...(20) QG2 ILE 101 - HB3 LEU 97 far 0 100 0 - 5.4-6.4 QD1 LEU 64 - HB3 LEU 97 far 0 65 0 - 5.6-6.4 HB2 LEU 64 - HB3 LEU 97 far 0 73 0 - 5.9-7.8 QD2 LEU 29 - HB3 LEU 97 far 0 60 0 - 9.0-9.4 QG2 ILE 56 - HB3 LEU 97 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3210 from aliabs.peaks (4.56, 1.68, 26.52 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HG LEU 97 OK 100 100 100 100 3.6-3.7 4.3=100 HA PRO 98 - HG LEU 97 far 0 93 0 - 6.7-7.1 HA MET 59 - HG LEU 97 far 0 100 0 - 7.4-8.2 HA GLU 28 - HG LEU 26 far 0 81 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3211 from aliabs.peaks (1.60, 1.68, 26.52 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 66 - HG LEU 26 far 0 60 0 - 4.8-5.5 HG LEU 108 - HG LEU 97 far 0 100 0 - 5.9-7.0 HB3 LEU 64 - HG LEU 97 far 0 76 0 - 6.4-7.8 HB3 LEU 64 - HG LEU 26 far 0 62 0 - 6.9-8.0 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 3212 from aliabs.peaks (1.26, 1.68, 26.52 ppm; 5.00 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 QG2 THR 99 - HG LEU 97 far 0 100 0 - 7.0-8.4 HG12 ILE 58 - HG LEU 26 far 0 62 0 - 8.0-9.2 HG13 ILE 58 - HG LEU 26 far 0 74 0 - 9.1-9.9 QG2 THR 102 - HG LEU 97 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3213 from aliabs.peaks (1.68, 1.68, 26.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 97 + HG LEU 97 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 88 88 - 100 Peak 3214 from aliabs.peaks (0.85, 1.68, 26.52 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 95 + HG LEU 97 OK 78 81 100 97 1.9-2.3 3228/2.1=33...(26) QD1 LEU 64 - HG LEU 97 far 0 89 0 - 4.0-4.7 QD1 LEU 64 - HG LEU 26 far 0 74 0 - 6.4-7.1 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 8.0-9.3 QD1 LEU 95 - HG LEU 26 far 0 66 0 - 8.1-9.1 HB3 LEU 42 - HG LEU 26 far 0 73 0 - 8.3-9.6 HG LEU 42 - HG LEU 26 far 0 58 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 3215 from aliabs.peaks (0.89, 1.68, 26.52 ppm; 4.10 A): 5 out of 13 assignments used, quality = 1.00: * QD1 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HG LEU 97 OK 99 100 100 99 3.9-4.4 10178/3.0=72, 10179=62...(10) QG2 ILE 56 + HG LEU 26 OK 88 88 100 100 2.7-3.8 1463/10597=55, ~10911=41...(30) QD2 LEU 29 + HG LEU 26 OK 48 48 100 99 3.9-4.4 ~8075=52, ~8075=52...(20) QD1 LEU 64 + HG LEU 97 OK 26 65 100 40 4.0-4.7 ~1822=9, ~1822=7...(12) HB2 LEU 64 - HG LEU 97 far 7 73 10 - 4.6-6.2 QD1 LEU 64 - HG LEU 26 far 0 53 0 - 6.4-7.1 QG2 ILE 101 - HG LEU 97 far 0 100 0 - 6.8-7.2 QD2 LEU 29 - HG LEU 97 far 0 60 0 - 7.2-7.7 HB2 LEU 64 - HG LEU 26 far 0 60 0 - 8.0-9.0 QG2 ILE 56 - HG LEU 97 far 0 100 0 - 8.1-9.1 HB3 LEU 42 - HG LEU 26 far 0 55 0 - 8.3-9.6 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 3217 from aliabs.peaks (4.56, 0.85, 22.49 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.0-2.3 3193=79, 2.9/7159=47...(26) HA MET 59 - QD2 LEU 97 far 0 100 0 - 4.9-5.4 HA PRO 98 - QD2 LEU 97 far 0 93 0 - 5.7-6.0 HA MET 59 - QD1 LEU 64 far 0 67 0 - 6.2-7.5 HA LEU 97 - QD1 LEU 64 far 0 68 0 - 6.5-6.9 HA PRO 98 - QD1 LEU 64 far 0 58 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3218 from aliabs.peaks (1.60, 0.85, 22.49 ppm; 3.50 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.4-2.6 3.1=100 HB3 LEU 64 + QD1 LEU 64 OK 44 44 100 100 3.2-3.2 3.2=100 HB3 LEU 64 - QD2 LEU 97 far 0 76 0 - 4.2-5.4 HG LEU 108 - QD1 LEU 64 far 0 68 0 - 4.3-5.9 HB2 LEU 66 - QD1 LEU 64 far 0 42 0 - 4.5-5.3 HB2 LEU 97 - QD1 LEU 64 far 0 68 0 - 5.4-6.4 HG LEU 108 - QD2 LEU 97 far 0 100 0 - 5.8-6.9 HD3 LYS 61 - QD2 LEU 97 far 0 97 0 - 7.4-9.9 HD2 LYS 61 - QD2 LEU 97 far 0 98 0 - 8.3-9.9 HB2 LEU 66 - QD2 LEU 97 far 0 73 0 - 8.5-8.8 HB2 LEU 79 - QD1 LEU 64 far 0 63 0 - 8.7-9.8 HG3 ARG 109 - QD1 LEU 64 far 0 37 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3219 from aliabs.peaks (1.26, 0.85, 22.49 ppm; 3.37 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 100 100 100 100 3.1-3.2 3.1=100 HB3 LEU 97 - QD1 LEU 64 far 0 68 0 - 5.6-6.4 QG2 THR 99 - QD2 LEU 97 far 0 100 0 - 6.7-7.8 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 7.5-8.7 HG2 LYS 61 - QD2 LEU 97 far 0 98 0 - 7.5-9.2 HG12 ILE 58 - QD2 LEU 97 far 0 76 0 - 7.8-9.1 HG12 ILE 58 - QD1 LEU 64 far 0 44 0 - 8.1-8.8 QG2 THR 102 - QD2 LEU 97 far 0 100 0 - 8.2-10.3 HG13 ILE 58 - QD2 LEU 97 far 0 89 0 - 8.5-9.3 HG13 ILE 58 - QD1 LEU 64 far 0 54 0 - 9.2-9.6 QG2 THR 99 - QD1 LEU 64 far 0 67 0 - 9.3-10.3 QG2 THR 102 - QD1 LEU 64 far 0 67 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3220 from aliabs.peaks (1.68, 0.85, 22.49 ppm; 2.93 A): 3 out of 19 assignments used, quality = 1.00: * HG LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 + QD2 LEU 97 OK 81 85 100 95 1.8-2.2 3.9/10137=21...(34) HB2 LEU 95 + QD2 LEU 97 OK 77 87 95 94 3.1-3.6 3.9/10137=21...(32) HB2 LEU 95 - QD1 LEU 64 lone 4 53 85 9 3.0-3.6 3.1/941=4, 3.0/11016=3 HB3 LEU 95 - QD1 LEU 64 far 0 51 0 - 3.6-4.1 HG LEU 97 - QD1 LEU 64 far 0 68 0 - 4.0-4.7 HB2 MET 68 - QD1 LEU 64 far 0 61 0 - 5.1-5.6 HB2 PRO 57 - QD1 LEU 64 far 0 39 0 - 5.1-5.6 HB2 MET 68 - QD2 LEU 97 far 0 96 0 - 6.0-6.5 HG LEU 26 - QD1 LEU 64 far 0 66 0 - 6.4-7.1 HD3 LYS 93 - QD2 LEU 97 far 0 85 0 - 6.6-8.2 HB2 PRO 57 - QD2 LEU 97 far 0 68 0 - 6.8-7.4 HD2 LYS 93 - QD2 LEU 97 far 0 76 0 - 7.1-8.8 HB VAL 71 - QD1 LEU 64 far 0 53 0 - 7.5-7.9 HG LEU 26 - QD2 LEU 97 far 0 99 0 - 8.0-9.3 HB VAL 71 - QD2 LEU 97 far 0 87 0 - 9.4-9.9 HD2 LYS 93 - QD1 LEU 64 far 0 44 0 - 9.7-11.2 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 9.7-10.8 HD3 LYS 93 - QD1 LEU 64 far 0 51 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3221 from aliabs.peaks (0.85, 0.85, 22.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 97 + QD2 LEU 97 OK 100 100 - 100 QD1 LEU 64 + QD1 LEU 64 OK 54 54 - 100 Peak 3222 from aliabs.peaks (0.89, 0.85, 22.49 ppm; 2.50 A): 3 out of 14 assignments used, quality = 1.00: * QD1 LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.0 2.1=100 HB2 LEU 64 + QD1 LEU 64 OK 34 42 100 80 2.3-2.4 3.2=48, ~1843=22...(9) QD1 ILE 101 + QD2 LEU 97 OK 30 100 35 87 2.9-3.6 10177/11006=30...(15) HB2 LEU 64 - QD2 LEU 97 far 11 73 15 - 3.0-4.1 QD1 LEU 97 - QD1 LEU 64 poor 8 68 40 30 2.5-3.5 3228=10, 1822/3.2=4...(11) QD1 LEU 64 - QD2 LEU 97 far 3 65 5 - 3.1-3.7 QG2 ILE 56 - QD1 LEU 64 far 0 67 0 - 4.2-4.9 QD2 LEU 29 - QD1 LEU 64 far 0 34 0 - 4.6-5.4 QD2 LEU 29 - QD2 LEU 97 far 0 60 0 - 5.1-5.6 QG2 ILE 101 - QD2 LEU 97 far 0 100 0 - 5.4-5.8 QD1 ILE 101 - QD1 LEU 64 far 0 68 0 - 5.5-6.0 QG2 ILE 56 - QD2 LEU 97 far 0 100 0 - 5.8-6.4 QG2 ILE 101 - QD1 LEU 64 far 0 67 0 - 6.8-7.4 HB3 LEU 42 - QD1 LEU 64 far 0 39 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3224 from aliabs.peaks (4.56, 0.89, 26.03 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.6-3.9 3.7=100 HA MET 59 - QD1 LEU 97 far 5 100 5 - 4.3-5.1 HA PRO 98 - QD1 LEU 97 far 0 93 0 - 6.4-6.6 Violated in 4 structures by 0.01 A. Peak 3225 from aliabs.peaks (1.60, 0.89, 26.03 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.2 3.2=96, 1.8/3226=71...(21) HG LEU 108 + QD1 LEU 97 OK 31 100 80 39 3.4-4.4 9026/9130=16...(8) HB3 LEU 64 - QD1 LEU 97 far 8 76 10 - 3.6-5.4 HD3 LYS 61 - QD1 LEU 97 far 0 97 0 - 8.3-10.9 HB2 LEU 66 - QD1 LEU 97 far 0 73 0 - 8.3-9.2 HD2 LYS 61 - QD1 LEU 97 far 0 98 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3226 from aliabs.peaks (1.26, 0.89, 26.03 ppm; 3.06 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.4-2.6 3.2=89, 1.8/3225=54...(21) QG2 THR 99 - QD1 LEU 97 far 0 100 0 - 6.3-7.6 QG2 THR 102 - QD1 LEU 97 far 0 100 0 - 7.1-9.1 HG12 ILE 58 - QD1 LEU 97 far 0 76 0 - 8.0-9.5 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 8.2-9.7 HG2 LYS 61 - QD1 LEU 97 far 0 98 0 - 8.2-10.3 HG13 ILE 58 - QD1 LEU 97 far 0 89 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3227 from aliabs.peaks (1.68, 0.89, 26.03 ppm; 2.92 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 + QD1 LEU 97 OK 25 85 30 96 3.3-4.0 3220/2.1=25, 3.1/3228=20...(36) HB2 LEU 95 - QD1 LEU 97 far 0 87 0 - 4.1-4.8 HB2 PRO 57 - QD1 LEU 97 far 0 68 0 - 5.5-6.5 HB2 MET 68 - QD1 LEU 97 far 0 96 0 - 6.4-7.0 HD3 LYS 93 - QD1 LEU 97 far 0 85 0 - 7.4-8.7 HD2 LYS 93 - QD1 LEU 97 far 0 76 0 - 7.9-9.0 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 8.5-9.2 HG LEU 26 - QD1 LEU 97 far 0 99 0 - 8.7-10.4 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3228 from aliabs.peaks (0.85, 0.89, 26.03 ppm; 2.50 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 95 + QD1 LEU 97 OK 71 81 100 88 1.7-2.1 941=19, 3214/2.1=16...(29) QD1 LEU 64 - QD1 LEU 97 poor 10 89 40 29 2.5-3.5 3222=8, 10130/9129=3...(12) Violated in 0 structures by 0.00 A. Peak 3229 from aliabs.peaks (0.89, 0.89, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 97 + QD1 LEU 97 OK 100 100 - 100 Peak 3230 from aliabs.peaks (4.56, 3.42, 50.11 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.1-2.4 3231=100, 3233/1.8=76...(16) HA PRO 98 + HD2 PRO 98 OK 93 93 100 100 4.1-4.1 3.6=100 HA MET 59 - HD2 PRO 98 far 0 100 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 3231 from aliabs.peaks (3.42, 4.56, 52.55 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA LEU 97 OK 100 100 100 100 2.1-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3232 from aliabs.peaks (4.56, 3.89, 50.11 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.3 3233=100, 3231/1.8=77...(15) HA PRO 98 + HD3 PRO 98 OK 93 93 100 100 3.6-3.6 3.6=100 HA MET 59 - HD3 PRO 98 far 0 100 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 3233 from aliabs.peaks (3.89, 4.56, 52.55 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA LEU 97 OK 100 100 100 100 2.3-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 3234 from aliabs.peaks (4.55, 3.42, 50.11 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HD2 PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 HA LEU 97 + HD2 PRO 98 OK 93 93 100 100 2.1-2.4 3.8=100 HA MET 59 - HD2 PRO 98 far 0 85 0 - 5.9-6.4 HA ASP 13 - HD2 PRO 98 far 0 81 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3235 from aliabs.peaks (2.35, 3.42, 50.11 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3236 from aliabs.peaks (1.95, 3.42, 50.11 ppm; 4.03 A increased from 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 8.7-9.4 HB2 ARG 89 - HD2 PRO 98 far 0 87 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3237 from aliabs.peaks (2.04, 3.42, 50.11 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 90 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3238 from aliabs.peaks (2.06, 3.42, 50.11 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HD2 PRO 98 far 0 65 0 - 7.1-7.9 HB3 GLN 62 - HD2 PRO 98 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3239 from aliabs.peaks (3.42, 3.42, 50.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 3240 from aliabs.peaks (3.89, 3.42, 50.11 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3242 from aliabs.peaks (4.55, 3.89, 50.11 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 97 + HD3 PRO 98 OK 93 93 100 100 2.3-2.3 3.8=100 HA MET 59 - HD3 PRO 98 far 0 85 0 - 6.6-7.8 HA ASP 13 - HD3 PRO 98 far 0 81 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3243 from aliabs.peaks (2.35, 3.89, 50.11 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 GLN 25 - HD3 PRO 98 far 0 71 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3244 from aliabs.peaks (1.95, 3.89, 50.11 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 8.1-8.8 HG2 PRO 12 - HD3 PRO 98 far 0 100 0 - 8.9-15.3 HG3 PRO 12 - HD3 PRO 98 far 0 63 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 3245 from aliabs.peaks (2.04, 3.89, 50.11 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 90 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 3246 from aliabs.peaks (2.06, 3.89, 50.11 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB3 LYS 61 - HD3 PRO 98 far 0 65 0 - 6.4-7.1 HB3 GLN 62 - HD3 PRO 98 far 0 100 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 3247 from aliabs.peaks (3.42, 3.89, 50.11 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3248 from aliabs.peaks (3.89, 3.89, 50.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 Peak 3250 from aliabs.peaks (4.55, 4.55, 62.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 3251 from aliabs.peaks (2.35, 4.55, 62.62 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3252 from aliabs.peaks (1.95, 4.55, 62.62 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 3253 from aliabs.peaks (2.04, 4.55, 62.62 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 4.0-4.0 3.8=100 HB3 GLN 62 - HA PRO 98 far 0 90 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3254 from aliabs.peaks (2.06, 4.55, 62.62 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-3.9 3.8=100 HB3 LYS 61 - HA PRO 98 far 0 65 0 - 9.3-10.5 HB3 GLN 62 - HA PRO 98 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3255 from aliabs.peaks (3.42, 4.55, 62.62 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3256 from aliabs.peaks (3.89, 4.55, 62.62 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3258 from aliabs.peaks (4.55, 2.35, 32.00 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 97 - HB2 PRO 98 far 0 93 0 - 5.5-5.6 HA MET 59 - HB2 PRO 98 far 0 85 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3259 from aliabs.peaks (2.35, 2.35, 32.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 3260 from aliabs.peaks (1.95, 2.35, 32.00 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 89 - HB2 PRO 98 far 0 87 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 3261 from aliabs.peaks (2.04, 2.35, 32.00 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3262 from aliabs.peaks (2.06, 2.35, 32.00 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HB2 PRO 98 far 0 65 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3263 from aliabs.peaks (3.42, 2.35, 32.00 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3264 from aliabs.peaks (3.89, 2.35, 32.00 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3266 from aliabs.peaks (4.55, 1.95, 32.00 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 97 - HB3 PRO 98 far 0 93 0 - 4.8-4.9 HA ASP 13 - HB3 MET 11 far 0 59 0 - 6.2-7.3 HA TYR 115 - HB3 PRO 52 far 0 67 0 - 8.8-9.6 HA MET 59 - HB3 PRO 98 far 0 85 0 - 9.0-10.0 HA GLU 28 - HB2 LYS 34 far 0 74 0 - 9.6-12.0 HA HIS 14 - HB3 MET 11 far 0 40 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3267 from aliabs.peaks (2.35, 1.95, 32.00 ppm; 2.93 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 47 + HB3 PRO 52 OK 66 74 95 94 3.0-3.8 ~10674=20, ~10472=19...(25) HG3 MET 11 + HB3 MET 11 OK 48 49 100 99 2.2-2.9 3.0=94, 16/3.0=26...(16) HB3 GLN 47 - HB3 PRO 52 far 0 74 0 - 4.1-5.3 Violated in 0 structures by 0.00 A. Peak 3268 from aliabs.peaks (1.95, 1.95, 32.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 73 73 - 100 HB3 PRO 52 + HB3 PRO 52 OK 70 70 - 100 HB2 LYS 34 + HB2 LYS 34 OK 66 66 - 100 Peak 3269 from aliabs.peaks (2.04, 1.95, 32.00 ppm; 3.94 A): 5 out of 11 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 76 76 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 64 64 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 41 45 100 90 3.9-4.2 2.8/6176=58, ~6178=27...(10) HB2 GLU 37 - HB2 LYS 34 far 0 56 0 - 4.7-7.1 HB3 GLU 37 - HB2 LYS 34 far 0 52 0 - 5.9-7.4 HB2 PRO 33 - HB2 LYS 34 far 0 72 0 - 7.2-7.4 HB3 GLN 62 - HB3 MET 11 far 0 68 0 - 7.7-15.2 HB3 GLN 62 - HB3 PRO 98 far 0 90 0 - 8.9-10.1 HG3 PRO 98 - HB3 MET 11 far 0 74 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3270 from aliabs.peaks (2.06, 1.95, 32.00 ppm; 3.78 A): 5 out of 12 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 58 65 100 89 3.9-4.2 2.8/6176=54, ~6178=25...(10) HB3 LYS 34 + HB2 LYS 34 OK 43 43 100 100 1.8-1.8 1.8=100 HB3 LYS 61 - HB3 MET 11 far 0 47 0 - 6.7-10.7 HB2 PRO 33 - HB2 LYS 34 far 0 58 0 - 7.2-7.4 HB3 LYS 61 - HB3 PRO 98 far 0 65 0 - 7.5-8.9 HB3 GLN 62 - HB3 MET 11 far 0 81 0 - 7.7-15.2 HB3 GLN 62 - HB3 PRO 98 far 0 100 0 - 8.9-10.1 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 9.4-11.4 HG3 PRO 98 - HB3 MET 11 far 0 82 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3271 from aliabs.peaks (3.42, 1.95, 32.00 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3272 from aliabs.peaks (3.89, 1.95, 32.00 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 46 - HB3 PRO 52 far 0 68 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 3274 from aliabs.peaks (4.55, 2.04, 27.30 ppm; 3.96 A increased from 3.73 A): 4 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HA LEU 97 + HG2 PRO 98 OK 93 93 100 100 4.3-4.5 3231/2.3=68, 3233/2.3=67...(20) HA PRO 98 + HG3 PRO 98 OK 87 87 100 100 4.0-4.0 3.8=100 HA LEU 97 + HG3 PRO 98 OK 76 76 100 100 4.3-4.5 3231/2.3=68, 3233/2.3=67...(18) HA MET 59 - HG3 PRO 98 far 0 68 0 - 6.8-8.1 HA MET 59 - HG2 PRO 98 far 0 85 0 - 7.0-7.5 HA ASP 13 - HG3 PRO 98 far 0 64 0 - 8.9-10.8 HA ASP 13 - HG2 PRO 98 far 0 81 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3275 from aliabs.peaks (2.35, 2.04, 27.30 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3276 from aliabs.peaks (1.95, 2.04, 27.30 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HB2 LYS 61 - HG3 PRO 98 far 0 85 0 - 7.9-8.4 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 9.1-9.9 HG3 PRO 12 - HG3 PRO 98 far 0 48 0 - 9.3-15.8 HB2 ARG 89 - HG2 PRO 98 far 0 87 0 - 9.4-11.2 HG2 PRO 12 - HG3 PRO 98 far 0 86 0 - 9.8-14.7 HB3 MET 11 - HG3 PRO 98 far 0 78 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3277 from aliabs.peaks (2.04, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 79 79 - 100 Peak 3278 from aliabs.peaks (2.06, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG2 PRO 98 OK 96 96 - 100 HG3 PRO 98 + HG3 PRO 98 OK 87 87 - 100 Reference assignment not found: HG3 PRO 98 - HG2 PRO 98 Peak 3279 from aliabs.peaks (3.42, 2.04, 27.30 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3280 from aliabs.peaks (3.89, 2.04, 27.30 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from aliabs.peaks (4.55, 2.06, 27.30 ppm; 4.04 A increased from 3.80 A): 4 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HG3 PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HA LEU 97 + HG3 PRO 98 OK 93 93 100 100 4.3-4.5 3231/2.3=70, 3233/2.3=69...(18) HA PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.9-3.9 3.8=100 HA LEU 97 + HG2 PRO 98 OK 76 76 100 100 4.3-4.5 3231/2.3=70, 3233/2.3=69...(20) HA MET 59 - HG3 PRO 98 far 0 85 0 - 6.8-8.1 HA MET 59 - HG2 PRO 98 far 0 68 0 - 7.0-7.5 HA ASP 13 - HG3 PRO 98 far 0 81 0 - 8.9-10.8 HA ASP 13 - HG2 PRO 98 far 0 64 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3283 from aliabs.peaks (2.35, 2.06, 27.30 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3284 from aliabs.peaks (1.95, 2.06, 27.30 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 2.3=100 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 7.9-8.4 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 9.1-9.9 HG3 PRO 12 - HG3 PRO 98 far 0 63 0 - 9.3-15.8 HB2 ARG 89 - HG2 PRO 98 far 0 70 0 - 9.4-11.2 HG2 PRO 12 - HG3 PRO 98 far 0 100 0 - 9.8-14.7 HB3 MET 11 - HG3 PRO 98 far 0 95 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3285 from aliabs.peaks (2.04, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 PRO 98 + HG3 PRO 98 OK 96 96 - 100 HG2 PRO 98 + HG2 PRO 98 OK 87 87 - 100 Reference assignment not found: HG2 PRO 98 - HG3 PRO 98 Peak 3286 from aliabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 79 79 - 100 Peak 3287 from aliabs.peaks (3.42, 2.06, 27.30 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3288 from aliabs.peaks (3.89, 2.06, 27.30 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3291 from aliabs.peaks (4.11, 4.11, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 99 + HA THR 99 OK 100 100 - 100 Peak 3292 from aliabs.peaks (4.27, 4.11, 62.82 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.96: * HB THR 99 + HA THR 99 OK 96 100 100 96 2.4-2.6 3296=90, 3295/3.0=25...(9) HB THR 92 - HA THR 99 far 0 89 0 - 3.3-4.5 Violated in 0 structures by 0.00 A. Peak 3293 from aliabs.peaks (1.27, 4.11, 62.82 ppm; 3.29 A increased from 2.63 A): 3 out of 4 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 LEU 97 + HA THR 99 OK 48 100 70 68 3.6-5.2 10105/10120=32...(14) QB ALA 104 + HA THR 99 OK 34 65 100 52 2.9-3.5 9197/10120=21...(11) QG2 THR 102 - HA THR 99 far 0 100 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 3296 from aliabs.peaks (4.11, 4.27, 68.69 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 99 + HB THR 99 OK 100 100 100 100 2.4-2.6 3292=100, 3.0/3295=28...(10) Violated in 0 structures by 0.00 A. Peak 3297 from aliabs.peaks (4.27, 4.27, 68.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HB THR 99 OK 100 100 - 100 Peak 3298 from aliabs.peaks (1.27, 4.27, 68.69 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 97 - HB THR 99 far 0 100 0 - 4.3-6.3 QB ALA 104 - HB THR 99 far 0 65 0 - 4.8-5.6 QG2 THR 102 - HB THR 99 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3301 from aliabs.peaks (4.11, 1.27, 21.65 ppm; 2.53 A): 0 out of 1 assignment used, quality = 0.00: ! HA THR 99 - QG2 THR 99 far 0 100 0 - 3.2-3.2 Violated in 20 structures by 0.64 A. Peak 3302 from aliabs.peaks (4.27, 1.27, 21.65 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 92 - QG2 THR 99 far 0 89 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 3303 from aliabs.peaks (1.27, 1.27, 21.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + QG2 THR 99 OK 100 100 - 100 Peak 3306 from aliabs.peaks (4.30, 4.30, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 100 + HA SER 100 OK 100 100 - 100 Peak 3307 from aliabs.peaks (3.83, 4.30, 57.98 ppm; 3.13 A increased from 2.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + HA SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 104 - HA SER 100 far 0 93 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 3308 from aliabs.peaks (4.01, 4.30, 57.98 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.88: * HB3 SER 100 + HA SER 100 OK 88 100 100 88 2.2-2.9 3.0=71, 3315/2.9=27...(5) HB2 SER 103 - HA SER 100 far 0 100 0 - 9.2-10.3 HB THR 107 - HA SER 100 far 0 90 0 - 9.6-10.4 Violated in 3 structures by 0.03 A. Peak 3311 from aliabs.peaks (4.30, 3.83, 62.85 ppm; 3.15 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 89 - HB2 SER 100 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 3312 from aliabs.peaks (3.83, 3.83, 62.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 100 + HB2 SER 100 OK 100 100 - 100 Peak 3313 from aliabs.peaks (4.01, 3.83, 62.85 ppm; 2.64 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 100 + HB2 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3316 from aliabs.peaks (4.30, 4.01, 62.85 ppm; 3.25 A): 1 out of 7 assignments used, quality = 1.00: * HA SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 140 - HB2 SER 138 far 0 73 0 - 7.7-8.2 HA ARG 89 - HB3 SER 100 far 0 100 0 - 7.8-9.3 HA ARG 140 - HB3 SER 138 far 0 77 0 - 7.9-8.4 HA SER 100 - HB2 SER 103 far 0 76 0 - 9.2-10.3 HA THR 18 - HA VAL 63 far 0 80 0 - 9.7-14.7 HA LEU 95 - HA VAL 63 far 0 52 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3317 from aliabs.peaks (3.83, 4.01, 62.85 ppm; 2.66 A): 1 out of 7 assignments used, quality = 1.00: * HB2 SER 100 + HB3 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 104 - HB2 SER 103 far 0 66 0 - 4.6-4.9 HA GLN 133 - HB3 SER 138 far 0 75 0 - 7.8-8.2 HA ALA 104 - HB3 SER 100 far 0 93 0 - 8.6-9.5 HA LEU 66 - HA VAL 63 far 0 90 0 - 8.6-9.2 HA THR 110 - HB2 SER 103 far 0 65 0 - 9.1-10.1 HA GLN 133 - HB2 SER 138 far 0 72 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3318 from aliabs.peaks (4.01, 4.01, 62.85 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 SER 100 + HB3 SER 100 OK 100 100 - 100 HA VAL 63 + HA VAL 63 OK 87 87 - 100 HB2 SER 103 + HB2 SER 103 OK 76 76 - 100 HB3 SER 138 + HB3 SER 138 OK 70 70 - 100 HB2 SER 138 + HB2 SER 138 OK 65 65 - 100 Peak 3321 from aliabs.peaks (4.21, 4.21, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + HA ILE 101 OK 100 100 - 100 HA PHE 45 + HA PHE 45 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 65 65 - 100 Peak 3322 from aliabs.peaks (1.90, 4.21, 60.96 ppm; 3.47 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 48 + HA PHE 45 OK 24 57 50 84 3.1-4.5 3.8/6431=31...(10) HB2 MET 59 - HA ILE 101 far 0 99 0 - 6.0-8.7 HB2 PRO 118 - HA PHE 45 far 0 65 0 - 7.5-9.7 HB3 LYS 48 - HA PHE 43 far 0 39 0 - 8.2-8.8 HB2 PRO 118 - HA PHE 43 far 0 45 0 - 8.8-11.3 HB3 ARG 89 - HA ILE 101 far 0 100 0 - 9.7-10.9 HB2 ARG 89 - HA ILE 101 far 0 60 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3323 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.08 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-2.5 3337=100, 3340/3324=48...(38) QD1 ILE 101 + HA ILE 101 OK 80 100 80 100 3.5-3.8 2.1/3324=57, 3361=55...(33) HB3 LEU 42 - HA PHE 43 far 0 51 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.1-7.1 HB3 LEU 42 - HA PHE 45 far 0 73 0 - 7.9-8.4 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 8.5-9.4 QD1 LEU 64 - HA ILE 101 far 0 73 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3324 from aliabs.peaks (1.23, 4.21, 60.96 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HA ILE 101 OK 100 100 100 100 2.9-3.3 3345=94, 3340/3337=68...(27) QG2 THR 107 - HA ILE 101 far 0 90 0 - 6.9-7.5 HG3 LYS 61 - HA ILE 101 far 0 57 0 - 7.1-9.4 HG2 LYS 61 - HA ILE 101 far 0 76 0 - 7.4-10.0 HD3 LYS 123 - HA PHE 45 far 0 98 0 - 8.5-10.1 Violated in 2 structures by 0.00 A. Peak 3325 from aliabs.peaks (1.49, 4.21, 60.96 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.2-2.5 3353=100, 1.8/3324=78...(28) HB3 LEU 66 - HA PHE 43 far 0 45 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 3326 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-2.5 3337=100, 3340/3324=49...(38) * QD1 ILE 101 + HA ILE 101 OK 80 100 80 100 3.5-3.8 2.1/3324=59, 3361=58...(33) HB3 LEU 42 - HA PHE 43 far 0 47 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.1-7.1 HB3 LEU 42 - HA PHE 45 far 0 68 0 - 7.9-8.4 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 8.5-9.4 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3329 from aliabs.peaks (4.21, 1.90, 37.21 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + HB ILE 101 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 102 - HB ILE 101 far 0 100 0 - 5.5-5.7 HB THR 102 - HB ILE 101 far 0 83 0 - 5.7-6.9 HA LYS 93 - HB ILE 101 far 0 97 0 - 9.4-9.9 HA TRP 88 - HB ILE 101 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3330 from aliabs.peaks (1.90, 1.90, 37.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 101 + HB ILE 101 OK 100 100 - 100 Peak 3331 from aliabs.peaks (0.89, 1.90, 37.21 ppm; 2.61 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-2.2 3362=83, 3361/3.0=26...(40) QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.0-5.2 QD1 LEU 64 - HB ILE 101 far 0 73 0 - 7.9-8.7 HB2 LEU 64 - HB ILE 101 far 0 65 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3332 from aliabs.peaks (1.23, 1.90, 37.21 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 101 + HB ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 QG2 THR 107 - HB ILE 101 far 0 90 0 - 5.4-5.9 HG3 LYS 61 - HB ILE 101 far 0 57 0 - 8.6-11.0 HG2 LYS 61 - HB ILE 101 far 0 76 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 3333 from aliabs.peaks (1.49, 1.90, 37.21 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HB ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 PRO 57 - HB ILE 101 far 0 65 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3334 from aliabs.peaks (0.89, 1.90, 37.21 ppm; 3.01 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-2.2 3362=100, 3361/3.0=36...(43) QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.0-5.2 QD1 LEU 64 - HB ILE 101 far 0 68 0 - 7.9-8.7 HB2 LEU 64 - HB ILE 101 far 0 71 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3337 from aliabs.peaks (4.21, 0.89, 17.24 ppm; 2.56 A): 1 out of 10 assignments used, quality = 0.98: * HA ILE 101 + QG2 ILE 101 OK 98 100 100 98 2.4-2.5 3.2=51, 3324/3340=32...(40) HB THR 102 - QG2 ILE 101 poor 17 83 20 - 3.1-4.4 HA THR 102 - QG2 ILE 101 far 0 100 0 - 3.9-4.2 HA ALA 134 - QG2 ILE 136 far 0 69 0 - 6.2-6.3 HA ARG 141 - QG2 ILE 136 far 0 42 0 - 7.2-7.9 HA PHE 67 - QG2 ILE 56 far 0 97 0 - 8.3-9.4 HA PHE 43 - QG2 ILE 56 far 0 91 0 - 8.5-9.4 HA TRP 88 - QG2 ILE 101 far 0 68 0 - 9.2-9.8 HA LYS 93 - QG2 ILE 101 far 0 97 0 - 9.4-10.1 HA TRP 88 - QG2 ILE 136 far 0 40 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3338 from aliabs.peaks (1.90, 0.89, 17.24 ppm; 2.50 A): 1 out of 18 assignments used, quality = 1.00: * HB ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG2 ILE 101 far 5 99 5 - 2.6-5.6 HB2 ARG 140 - QG2 ILE 136 far 0 45 0 - 3.3-4.4 HB3 ARG 140 - QG2 ILE 136 far 0 62 0 - 4.5-4.9 HB3 GLN 111 - QG2 ILE 56 far 0 99 0 - 5.0-5.8 HB2 MET 59 - QG2 ILE 56 far 0 98 0 - 5.4-7.0 HG13 ILE 83 - QG2 ILE 136 far 0 42 0 - 6.0-6.6 HB3 ARG 141 - QG2 ILE 136 far 0 57 0 - 6.9-7.7 HG3 PRO 12 - QG2 ILE 56 far 0 84 0 - 7.1-17.4 HB2 GLN 62 - QG2 ILE 56 far 0 99 0 - 7.6-8.4 HB3 LEU 69 - QG2 ILE 56 far 0 100 0 - 7.8-8.9 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 8.1-9.5 HB3 LYS 24 - QG2 ILE 56 far 0 99 0 - 8.2-9.9 HB2 GLN 62 - QG2 ILE 101 far 0 99 0 - 8.4-9.1 HB3 GLN 111 - QG2 ILE 101 far 0 99 0 - 8.5-9.3 HB2 ARG 89 - QG2 ILE 101 far 0 60 0 - 8.5-10.4 HB2 LYS 86 - QG2 ILE 136 far 0 54 0 - 9.0-10.6 QE MET 68 - QG2 ILE 56 far 0 96 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3339 from aliabs.peaks (0.89, 0.89, 17.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 69 69 - 100 Peak 3340 from aliabs.peaks (1.23, 0.89, 17.24 ppm; 2.80 A): 1 out of 12 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-2.1 3.2=68, 3324/3337=42...(36) QG2 THR 107 - QG2 ILE 101 far 0 90 0 - 3.5-4.1 HG12 ILE 58 - QG2 ILE 56 far 0 98 0 - 3.6-4.5 HG13 ILE 58 - QG2 ILE 56 far 0 91 0 - 4.6-5.7 QG2 THR 107 - QG2 ILE 56 far 0 90 0 - 5.6-6.5 HG3 LYS 61 - QG2 ILE 101 far 0 57 0 - 6.3-8.4 HG2 LYS 61 - QG2 ILE 101 far 0 76 0 - 6.3-8.9 QG2 THR 107 - QG2 ILE 136 far 0 57 0 - 8.3-9.0 HG12 ILE 58 - QG2 ILE 101 far 0 98 0 - 8.9-9.9 HG13 ILE 58 - QG2 ILE 101 far 0 92 0 - 9.3-10.1 HG12 ILE 101 - QG2 ILE 56 far 0 100 0 - 9.3-10.4 HG2 LYS 61 - QG2 ILE 56 far 0 75 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3341 from aliabs.peaks (1.49, 0.89, 17.24 ppm; 3.14 A increased from 2.79 A): 2 out of 9 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.9-3.1 3.2=96, 1.8/3340=78...(34) HG3 PRO 57 + QG2 ILE 56 OK 60 65 100 93 2.9-3.1 1.8/11020=44...(18) HB3 LEU 66 - QG2 ILE 56 far 0 67 0 - 5.6-6.7 QB ALA 134 - QG2 ILE 136 far 0 65 0 - 6.5-6.6 HG3 LYS 86 - QG2 ILE 136 far 0 34 0 - 7.3-9.8 HG3 PRO 57 - QG2 ILE 101 far 0 65 0 - 7.6-8.8 HB3 LEU 29 - QG2 ILE 56 far 0 98 0 - 8.2-9.0 HD3 LYS 114 - QG2 ILE 136 far 0 69 0 - 8.3-10.0 HD3 LYS 114 - QG2 ILE 56 far 0 100 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3342 from aliabs.peaks (0.89, 0.89, 17.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 69 69 - 100 Reference assignment not found: QD1 ILE 101 - QG2 ILE 101 Peak 3345 from aliabs.peaks (4.21, 1.23, 27.13 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.9-3.3 3324=100, 3337/3340=70...(27) HB THR 102 - HG12 ILE 101 far 0 83 0 - 6.0-7.2 HA THR 102 - HG12 ILE 101 far 0 100 0 - 6.7-7.2 HA PHE 45 - HD3 LYS 123 far 0 96 0 - 8.5-10.1 HA LYS 93 - HG12 ILE 101 far 0 97 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3346 from aliabs.peaks (1.90, 1.23, 27.13 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 59 + HG12 ILE 101 OK 22 99 25 87 3.3-6.0 4.2/10132=26, ~10140=15...(26) HB2 GLN 62 - HG12 ILE 101 far 0 99 0 - 7.8-8.6 HB2 PRO 118 - HD3 LYS 123 far 0 62 0 - 7.9-11.0 HB3 ARG 89 - HG12 ILE 101 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3347 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.07 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.1 3340=100, 3337/3324=51...(35) QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 3.8-4.9 HB2 LEU 64 - HG12 ILE 101 far 0 65 0 - 7.2-8.1 QD1 LEU 64 - HG12 ILE 101 far 0 73 0 - 7.5-8.4 HB3 LEU 42 - HD3 LYS 123 far 0 70 0 - 8.4-11.2 QG2 ILE 56 - HG12 ILE 101 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3348 from aliabs.peaks (1.23, 1.23, 27.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 101 + HG12 ILE 101 OK 100 100 - 100 HD3 LYS 123 + HD3 LYS 123 OK 96 96 - 100 Peak 3349 from aliabs.peaks (1.49, 1.23, 27.13 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HD3 LYS 123 far 0 72 0 - 3.6-4.1 HG3 PRO 57 - HG12 ILE 101 far 0 65 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3350 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.1 3340=100, 3337/3324=53...(35) QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 3.8-4.9 HB2 LEU 64 - HG12 ILE 101 far 0 71 0 - 7.2-8.1 QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 7.5-8.4 HB3 LEU 42 - HD3 LYS 123 far 0 65 0 - 8.4-11.2 QG2 ILE 56 - HG12 ILE 101 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3353 from aliabs.peaks (4.21, 1.49, 27.13 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.2-2.5 3325=93, 3324/1.8=75...(28) HA THR 102 - HG13 ILE 101 far 0 100 0 - 6.4-6.7 HB THR 102 - HG13 ILE 101 far 0 83 0 - 6.5-7.4 HA LYS 93 - HG13 ILE 101 far 0 97 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3354 from aliabs.peaks (1.90, 1.49, 27.13 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 MET 59 - HG13 ILE 101 far 0 99 0 - 5.0-7.3 HB2 GLN 62 - HG13 ILE 101 far 0 99 0 - 8.2-9.2 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 8.7-10.5 HB2 ARG 89 - HG13 ILE 101 far 0 60 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3355 from aliabs.peaks (0.89, 1.49, 27.13 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.9-3.1 3.2=85, 3340/1.8=74...(31) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.5-5.6 HB2 LEU 64 - HG13 ILE 101 far 0 65 0 - 8.4-9.4 QD1 LEU 64 - HG13 ILE 101 far 0 73 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 3356 from aliabs.peaks (1.23, 1.49, 27.13 ppm; 2.65 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 61 - HG13 ILE 101 far 0 57 0 - 6.2-9.0 HG2 LYS 61 - HG13 ILE 101 far 0 76 0 - 6.6-9.5 QG2 THR 107 - HG13 ILE 101 far 0 90 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 3357 from aliabs.peaks (1.49, 1.49, 27.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HG13 ILE 101 OK 100 100 - 100 Peak 3358 from aliabs.peaks (0.89, 1.49, 27.13 ppm; 3.05 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.9-3.1 3.2=87, 3340/1.8=75...(31) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.5-5.6 HB2 LEU 64 - HG13 ILE 101 far 0 71 0 - 8.4-9.4 QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 3361 from aliabs.peaks (4.21, 0.89, 13.44 ppm; 3.82 A increased from 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 3.5-3.8 3324/2.1=81, 4.1=79...(35) HA LYS 93 - QD1 ILE 101 far 0 97 0 - 6.3-6.8 HB THR 102 - QD1 ILE 101 far 0 83 0 - 6.5-7.6 HA THR 102 - QD1 ILE 101 far 0 100 0 - 6.6-6.8 HA TRP 88 - QD1 ILE 101 far 0 68 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 3362 from aliabs.peaks (1.90, 0.89, 13.44 ppm; 2.97 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.0-2.2 3.2=78, 3.0/3361=35...(45) HB2 MET 59 - QD1 ILE 101 far 5 99 5 - 3.0-4.8 HB2 GLN 62 - QD1 ILE 101 far 0 99 0 - 6.5-7.1 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 6.6-7.8 HB2 ARG 89 - QD1 ILE 101 far 0 60 0 - 6.7-8.9 HB3 LYS 93 - QD1 ILE 101 far 0 95 0 - 7.3-8.0 HB3 GLN 111 - QD1 ILE 101 far 0 99 0 - 8.8-9.7 QE MET 68 - QD1 ILE 101 far 0 97 0 - 9.0-9.4 HG3 PRO 12 - QD1 ILE 101 far 0 85 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3363 from aliabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Reference assignment not found: QG2 ILE 101 - QD1 ILE 101 Peak 3364 from aliabs.peaks (1.23, 0.89, 13.44 ppm; 2.71 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 107 - QD1 ILE 101 far 0 90 0 - 4.6-5.2 HG3 LYS 61 - QD1 ILE 101 far 0 57 0 - 6.1-8.2 HG2 LYS 61 - QD1 ILE 101 far 0 76 0 - 6.3-8.8 HG12 ILE 58 - QD1 ILE 101 far 0 98 0 - 9.1-10.3 HG13 ILE 58 - QD1 ILE 101 far 0 92 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3365 from aliabs.peaks (1.49, 0.89, 13.44 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 57 - QD1 ILE 101 far 0 65 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3366 from aliabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Peak 3369 from aliabs.peaks (4.21, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 102 + HA THR 102 OK 100 100 - 100 Peak 3370 from aliabs.peaks (4.23, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HA THR 102 + HA THR 102 OK 87 87 - 100 Reference assignment not found: HB THR 102 - HA THR 102 Peak 3371 from aliabs.peaks (1.27, 4.21, 63.05 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.80: * QG2 THR 102 + HA THR 102 OK 80 100 100 80 2.2-3.1 3.2=70, 9191/9189=17...(5) QB ALA 104 - HA THR 102 far 0 68 0 - 4.9-5.7 QG2 THR 99 - HA THR 102 far 0 100 0 - 8.4-9.0 Violated in 1 structures by 0.01 A. Peak 3374 from aliabs.peaks (4.21, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HB THR 102 + HB THR 102 OK 87 87 - 100 Reference assignment not found: HA THR 102 - HB THR 102 Peak 3375 from aliabs.peaks (4.23, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 102 + HB THR 102 OK 100 100 - 100 Peak 3376 from aliabs.peaks (1.27, 4.23, 69.08 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 102 + HB THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 102 far 0 68 0 - 6.0-6.9 HG2 LYS 61 - HB THR 102 far 0 93 0 - 8.7-11.7 HG3 LYS 61 - HB THR 102 far 0 99 0 - 9.2-11.8 QG2 THR 99 - HB THR 102 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3379 from aliabs.peaks (4.21, 1.27, 22.25 ppm; 5.98 A): 3 out of 3 assignments used, quality = 1.00: * HA THR 102 + QG2 THR 102 OK 100 100 100 100 2.2-3.1 3.2=100 HA ILE 101 + QG2 THR 102 OK 100 100 100 100 3.4-5.5 3337/9191=97, ~9190=65...(8) HB THR 102 + QG2 THR 102 OK 87 87 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3380 from aliabs.peaks (4.23, 1.27, 22.25 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 102 + QG2 THR 102 OK 87 87 100 100 2.2-3.1 3.2=100 HA ILE 101 - QG2 THR 102 far 4 83 5 - 3.4-5.5 HB THR 92 - QG2 THR 102 far 0 87 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3381 from aliabs.peaks (1.27, 1.27, 22.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 102 + QG2 THR 102 OK 100 100 - 100 Peak 3384 from aliabs.peaks (4.47, 4.47, 57.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 103 + HA SER 103 OK 100 100 - 100 HA ASP 41 + HA ASP 41 OK 81 81 - 100 Peak 3385 from aliabs.peaks (4.01, 4.47, 57.87 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 103 + HA SER 103 OK 100 100 100 100 2.6-3.0 3.0=100 HB THR 107 - HA SER 103 far 0 90 0 - 5.4-6.3 HA GLU 37 - HA ASP 41 far 0 71 0 - 5.4-5.7 HB3 SER 100 - HA SER 103 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3386 from aliabs.peaks (3.96, 4.47, 57.87 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.2-2.9 3.0=100 HA PHE 106 - HA SER 103 far 0 99 0 - 5.4-5.9 HA3 GLY 143 - HA SER 103 far 0 100 0 - 9.5-15.7 HA ALA 60 - HA SER 103 far 0 100 0 - 9.8-11.8 HA LYS 86 - HA SER 103 far 0 92 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3389 from aliabs.peaks (4.47, 4.01, 62.40 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 103 + HB2 SER 103 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 137 - HB3 SER 138 far 0 50 0 - 5.5-5.7 HA ASP 137 - HB2 SER 138 far 0 48 0 - 6.4-6.6 HA SER 103 - HB3 SER 100 far 0 76 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3390 from aliabs.peaks (4.01, 4.01, 62.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HB2 SER 103 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 76 76 - 100 HA VAL 63 + HA VAL 63 OK 63 63 - 100 HB3 SER 138 + HB3 SER 138 OK 43 43 - 100 HB2 SER 138 + HB2 SER 138 OK 39 39 - 100 Peak 3391 from aliabs.peaks (3.96, 4.01, 62.40 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HB3 SER 103 + HB2 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HB2 SER 103 far 0 99 0 - 4.8-5.3 HA ALA 60 - HB3 SER 100 far 0 75 0 - 7.8-9.8 HA LYS 86 - HB2 SER 138 far 0 39 0 - 8.0-9.3 HA ALA 60 - HA VAL 63 far 0 66 0 - 8.5-8.7 HA LYS 86 - HB3 SER 138 far 0 42 0 - 8.5-9.6 HA LEU 29 - HA VAL 63 far 0 54 0 - 9.4-10.2 HA ALA 60 - HB2 SER 103 far 0 100 0 - 9.5-11.3 HA3 GLY 143 - HB2 SER 138 far 0 48 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3394 from aliabs.peaks (4.47, 3.96, 62.40 ppm; 2.98 A increased from 2.80 A): 1 out of 1 assignment used, quality = 0.97: * HA SER 103 + HB3 SER 103 OK 97 100 100 97 2.2-2.9 3.0=96, 10149/10146=12...(4) Violated in 0 structures by 0.00 A. Peak 3395 from aliabs.peaks (4.01, 3.96, 62.40 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 103 + HB3 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB3 SER 103 far 0 90 0 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 3396 from aliabs.peaks (3.96, 3.96, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 103 + HB3 SER 103 OK 100 100 - 100 Peak 3399 from aliabs.peaks (3.85, 3.85, 54.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HA ALA 104 OK 100 100 - 100 HA MET 68 + HA MET 68 OK 58 58 - 100 Peak 3400 from aliabs.peaks (1.29, 3.85, 54.97 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 104 + HA ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 102 - HA ALA 104 far 0 68 0 - 5.2-7.1 QG2 THR 99 - HA ALA 104 far 0 65 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3403 from aliabs.peaks (4.03, 3.85, 54.97 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 107 + HA ALA 104 OK 100 100 100 100 2.5-2.8 3453=100, 9203/2.1=57...(15) HB2 SER 103 - HA ALA 104 far 0 90 0 - 4.6-4.9 HA LEU 69 - HA MET 68 far 0 49 0 - 4.8-4.9 HB3 SER 100 - HA ALA 104 far 0 90 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3405 from aliabs.peaks (3.85, 1.29, 18.45 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 100 - QB ALA 104 far 0 93 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 3406 from aliabs.peaks (1.29, 1.29, 18.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 104 + QB ALA 104 OK 100 100 - 100 Peak 3409 from aliabs.peaks (3.10, 3.10, 54.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 105 + HA ALA 105 OK 100 100 - 100 Peak 3410 from aliabs.peaks (1.13, 3.10, 54.99 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 105 + HA ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 - HA ALA 105 far 0 71 0 - 3.7-4.1 Violated in 0 structures by 0.00 A. Peak 3413 from aliabs.peaks (0.93, 3.10, 54.99 ppm; 5.53 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 108 + HA ALA 105 OK 100 100 100 100 4.7-5.1 1.8/3414=97...(15) QG2 ILE 91 - HA ALA 105 far 0 89 0 - 6.3-6.7 HB2 LEU 64 - HA ALA 105 far 0 97 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3414 from aliabs.peaks (1.19, 3.10, 54.99 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 108 + HA ALA 105 OK 100 100 100 100 3.2-4.3 10398=76, 1.8/3413=72...(14) QG2 THR 107 - HA ALA 105 far 0 76 0 - 5.8-6.5 QD1 LEU 69 - HA ALA 105 far 0 96 0 - 6.1-6.4 HB2 LEU 72 - HA ALA 105 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3416 from aliabs.peaks (3.10, 1.13, 17.85 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 105 + QB ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PHE 106 - QB ALA 105 far 0 87 0 - 4.0-5.0 HD2 ARG 109 - QB ALA 105 far 0 99 0 - 7.1-8.1 HD2 ARG 145 - QB ALA 105 far 0 97 0 - 7.2-19.9 HD3 ARG 145 - QB ALA 105 far 0 96 0 - 7.6-19.6 HA VAL 80 - QB ALA 105 far 0 65 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3417 from aliabs.peaks (1.13, 1.13, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + QB ALA 105 OK 100 100 - 100 Peak 3420 from aliabs.peaks (3.95, 3.95, 60.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 106 + HA PHE 106 OK 100 100 - 100 Peak 3421 from aliabs.peaks (2.95, 3.95, 60.28 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HA PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3422 from aliabs.peaks (3.12, 3.95, 60.28 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 105 - HA PHE 106 far 0 87 0 - 4.7-4.8 HD2 ARG 109 - HA PHE 106 far 0 97 0 - 5.5-6.6 HD3 ARG 145 - HA PHE 106 far 0 99 0 - 9.0-22.7 HD2 ARG 145 - HA PHE 106 far 0 99 0 - 9.8-23.4 Violated in 0 structures by 0.00 A. Peak 3423 from aliabs.peaks (7.13, 3.95, 60.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + HA PHE 106 OK 100 100 100 100 2.5-3.1 3.7=100 HZ PHE 106 - HA PHE 106 far 0 100 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 3428 from aliabs.peaks (1.39, 3.95, 60.28 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 109 + HA PHE 106 OK 100 100 100 100 2.9-3.8 1.8/3539=94...(12) HG2 LYS 86 - HA PHE 106 far 0 100 0 - 8.0-10.8 HB VAL 82 - HA PHE 106 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 3429 from aliabs.peaks (1.72, 3.95, 60.28 ppm; 5.12 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HA PHE 106 OK 100 100 100 100 3.1-3.7 3539=100, 1.8/3428=77...(13) HG3 ARG 140 - HA PHE 106 far 0 87 0 - 6.5-10.6 HD2 LYS 86 - HA PHE 106 far 0 81 0 - 8.0-10.7 HB3 ARG 144 - HA PHE 106 far 0 99 0 - 8.1-18.2 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 3431 from aliabs.peaks (3.95, 2.95, 38.76 ppm; 3.59 A): 2 out of 7 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 103 + HB2 PHE 106 OK 58 99 60 99 2.1-4.7 10145/1.8=56...(10) HA LEU 29 - HB3 PHE 67 far 0 73 0 - 5.2-6.1 HA LEU 29 - HB3 TYR 27 far 0 63 0 - 7.7-8.0 HA3 GLY 143 - HB2 PHE 106 far 0 99 0 - 8.0-14.2 HA LYS 86 - HB2 PHE 106 far 0 99 0 - 8.2-9.9 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 3432 from aliabs.peaks (2.95, 2.95, 38.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 106 + HB2 PHE 106 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 53 53 - 100 Peak 3433 from aliabs.peaks (3.12, 2.95, 38.76 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 105 - HB2 PHE 106 far 0 87 0 - 5.6-5.8 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 6.0-7.3 HD3 ARG 145 - HB2 PHE 106 far 0 99 0 - 8.2-22.3 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 8.2-9.1 HD2 ARG 145 - HB2 PHE 106 far 0 99 0 - 8.5-23.0 Violated in 0 structures by 0.00 A. Peak 3434 from aliabs.peaks (7.13, 2.95, 38.76 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.3-2.4 2.5=100 H MET 68 + HB3 PHE 67 OK 38 41 100 91 2.3-2.6 4.4=59, 3.6/6655=50...(8) HZ PHE 106 - HB2 PHE 106 far 0 100 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 3439 from aliabs.peaks (3.95, 3.12, 38.76 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 98 99 100 99 2.4-4.1 10145=59, 1.8/10147=50...(12) HA LYS 86 - HB3 PHE 106 far 0 99 0 - 8.3-10.4 HA3 GLY 143 - HB3 PHE 106 far 0 99 0 - 8.9-15.6 Violated in 0 structures by 0.00 A. Peak 3440 from aliabs.peaks (2.95, 3.12, 38.76 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HB3 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3441 from aliabs.peaks (3.12, 3.12, 38.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 106 + HB3 PHE 106 OK 100 100 - 100 Peak 3442 from aliabs.peaks (7.13, 3.12, 38.76 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.4-2.7 2.5=100 HZ PHE 106 - HB3 PHE 106 far 0 100 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 3447 from aliabs.peaks (3.71, 3.71, 66.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 107 + HA THR 107 OK 100 100 - 100 Peak 3448 from aliabs.peaks (4.03, 3.71, 66.06 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 107 + HA THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 103 + HA THR 107 OK 40 90 80 55 4.1-4.7 7258/3.0=29...(4) Violated in 0 structures by 0.00 A. Peak 3449 from aliabs.peaks (1.22, 3.71, 66.06 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 107 + HA THR 107 OK 100 100 100 100 2.3-2.5 3.2=100 HB3 LEU 108 - HA THR 107 far 0 76 0 - 5.9-6.4 HG12 ILE 101 - HA THR 107 far 0 90 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3452 from aliabs.peaks (4.11, 3.71, 66.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 3.1-4.1 3593=97, 2.1/9241=58...(7) HA ARG 145 - HA THR 107 far 0 85 0 - 9.9-23.9 Violated in 2 structures by 0.00 A. Peak 3453 from aliabs.peaks (3.85, 4.03, 68.28 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HB THR 107 OK 100 100 100 100 2.5-2.8 3403=100, 2.1/9203=51...(15) HA THR 110 - HB THR 107 far 0 60 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 3455 from aliabs.peaks (3.71, 4.03, 68.28 ppm; 3.85 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + HB THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 108 + HB THR 107 OK 58 76 80 95 4.0-4.5 2.8/3458=56, 3460/2.1=36...(10) Violated in 0 structures by 0.00 A. Peak 3456 from aliabs.peaks (4.03, 4.03, 68.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 107 + HB THR 107 OK 100 100 - 100 Peak 3457 from aliabs.peaks (1.22, 4.03, 68.28 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 107 + HB THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 108 - HB THR 107 far 0 76 0 - 5.0-5.4 HG12 ILE 101 - HB THR 107 far 0 90 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 3460 from aliabs.peaks (3.71, 1.22, 21.95 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + QG2 THR 107 OK 100 100 100 100 2.3-2.5 3.2=100 HA LEU 108 + QG2 THR 107 OK 71 76 100 94 3.0-3.6 2.8/7270=35, 4.0/9246=33...(16) HA ILE 91 - QG2 THR 107 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3461 from aliabs.peaks (4.03, 1.22, 21.95 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 107 + QG2 THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 103 - QG2 THR 107 far 0 90 0 - 4.8-5.2 HA VAL 63 - QG2 THR 107 far 0 99 0 - 6.6-7.8 HA LEU 69 - QG2 THR 107 far 0 83 0 - 8.3-9.3 HA LYS 114 - QG2 THR 107 far 0 63 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3462 from aliabs.peaks (1.22, 1.22, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 107 + QG2 THR 107 OK 100 100 - 100 Peak 3465 from aliabs.peaks (3.73, 3.73, 57.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 108 + HA LEU 108 OK 100 100 - 100 Peak 3466 from aliabs.peaks (0.93, 3.73, 57.74 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LEU 64 - HA LEU 108 far 0 97 0 - 5.1-5.7 QG2 ILE 91 - HA LEU 108 far 0 89 0 - 5.5-6.2 QG2 VAL 63 - HA LEU 108 far 0 68 0 - 8.8-9.1 QG1 VAL 53 - HA LEU 108 far 0 99 0 - 9.7-10.8 QD2 LEU 29 - HA LEU 108 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3467 from aliabs.peaks (1.19, 3.73, 57.74 ppm; 4.16 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 108 + HA LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 94 96 100 98 3.7-4.3 2.1/10224=66...(16) QG2 THR 107 + HA LEU 108 OK 75 76 100 99 3.0-3.6 7270/2.8=45...(17) QD1 LEU 26 - HA LEU 108 far 0 100 0 - 9.6-10.0 HB2 LEU 72 - HA LEU 108 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3468 from aliabs.peaks (1.61, 3.73, 57.74 ppm; 5.26 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HA LEU 108 OK 100 100 100 100 2.9-3.6 3.7=100 HB3 LEU 64 - HA LEU 108 far 4 81 5 - 5.8-6.4 HG3 ARG 109 - HA LEU 108 far 0 60 0 - 7.1-7.9 HB2 LEU 97 - HA LEU 108 far 0 100 0 - 7.8-8.9 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 8.3-9.8 HB2 LEU 66 - HA LEU 108 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3469 from aliabs.peaks (0.76, 3.73, 57.74 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-2.9 3502=100, 3503/3.0=82...(21) QD1 LEU 108 + HA LEU 108 OK 99 99 100 100 4.0-4.1 3.8=100 QG2 VAL 73 - HA LEU 108 far 0 93 0 - 5.4-6.1 QD1 ILE 136 - HA LEU 108 far 0 89 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3470 from aliabs.peaks (0.76, 3.73, 57.74 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 108 + HA LEU 108 OK 100 100 100 100 4.0-4.1 3.8=100 QD2 LEU 108 + HA LEU 108 OK 99 99 100 100 2.3-2.9 3502=99, 3503/3.0=81...(21) QG2 VAL 73 - HA LEU 108 far 0 99 0 - 5.4-6.1 QD1 ILE 136 - HA LEU 108 far 0 97 0 - 9.4-9.9 QD2 LEU 72 - HA LEU 108 far 0 68 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3473 from aliabs.peaks (1.99, 3.73, 57.74 ppm; 5.81 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HA LEU 108 OK 100 100 100 100 2.5-3.0 1.8/3474=99...(13) QE MET 59 + HA LEU 108 OK 93 93 100 100 2.2-4.1 10170/3502=82...(11) QE MET 113 - HA LEU 108 far 0 97 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 3474 from aliabs.peaks (1.90, 3.73, 57.74 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLN 111 + HA LEU 108 OK 100 100 100 100 4.1-4.7 3.0/10220=97...(13) HB3 LEU 69 + HA LEU 108 OK 99 99 100 100 6.1-6.6 3.2/10224=99...(13) HB2 MET 59 + HA LEU 108 OK 63 93 100 67 5.6-7.0 4.2/10403=48...(6) HB ILE 101 - HA LEU 108 far 0 99 0 - 8.1-9.0 QE MET 68 - HA LEU 108 far 0 89 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3477 from aliabs.peaks (3.73, 0.93, 41.53 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.2-2.4 3.0=100 HA THR 107 - HB2 LEU 108 far 0 76 0 - 6.4-6.6 HA ILE 91 - HB2 LEU 108 far 0 78 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 3478 from aliabs.peaks (0.93, 0.93, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 108 + HB2 LEU 108 OK 100 100 - 100 Peak 3479 from aliabs.peaks (1.19, 0.93, 41.53 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB2 LEU 108 OK 93 96 100 97 2.3-2.9 9894=42, 3504/3503=32...(20) QG2 THR 107 - HB2 LEU 108 far 0 76 0 - 4.6-5.4 HB2 LEU 72 - HB2 LEU 108 far 0 97 0 - 7.5-8.4 HG2 LYS 76 - HB2 LEU 108 far 0 68 0 - 9.2-10.2 QD1 LEU 26 - HB2 LEU 108 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3480 from aliabs.peaks (1.61, 0.93, 41.53 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 108 + HB2 LEU 108 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 64 - HB2 LEU 108 far 0 81 0 - 6.5-8.0 HG3 ARG 109 - HB2 LEU 108 far 0 60 0 - 6.8-8.2 HB2 LEU 97 - HB2 LEU 108 far 0 100 0 - 7.2-8.6 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 7.5-9.1 HB2 LEU 87 - HB2 LEU 108 far 0 95 0 - 8.7-12.1 HB2 LEU 66 - HB2 LEU 108 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3481 from aliabs.peaks (0.76, 0.93, 41.53 ppm; 4.26 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.0-2.2 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 99 99 100 100 2.5-2.7 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 71 93 100 76 3.9-4.8 8595/9894=34...(8) QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 8.8-9.4 QD1 ILE 136 - HB2 LEU 108 far 0 89 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3482 from aliabs.peaks (0.76, 0.93, 41.53 ppm; 4.26 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.5-2.7 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 99 99 100 100 2.0-2.2 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 78 99 100 79 3.9-4.8 8595/9894=38...(8) QD2 LEU 72 - HB2 LEU 108 far 0 68 0 - 7.9-8.5 QD1 LEU 72 - HB2 LEU 108 far 0 100 0 - 8.8-9.4 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3486 from aliabs.peaks (3.73, 1.19, 41.53 ppm; 6.10 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 HA THR 107 + HB3 LEU 108 OK 76 76 100 100 5.9-6.4 ~9246=63, ~9237=58...(23) HA ILE 91 - HB3 LEU 108 far 0 78 0 - 7.0-7.9 HA ILE 136 - HB3 LEU 108 far 0 65 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3487 from aliabs.peaks (0.93, 1.19, 41.53 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 91 - HB3 LEU 108 far 9 89 10 - 4.0-5.0 HB2 LEU 64 - HB3 LEU 108 far 0 97 0 - 6.9-7.9 QG2 VAL 80 - HB3 LEU 108 far 0 76 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3488 from aliabs.peaks (1.19, 1.19, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 108 + HB3 LEU 108 OK 100 100 - 100 Peak 3489 from aliabs.peaks (1.61, 1.19, 41.53 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.6-2.7 3.0=100 HG3 ARG 109 - HB3 LEU 108 far 0 60 0 - 5.9-6.6 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 7.8-9.2 HB3 LEU 64 - HB3 LEU 108 far 0 81 0 - 8.1-9.1 HB2 LEU 97 - HB3 LEU 108 far 0 100 0 - 8.3-8.9 HB2 LEU 87 - HB3 LEU 108 far 0 95 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3490 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 99 99 100 100 1.9-2.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 47 93 90 56 4.1-5.0 3482/1.8=22...(6) QD1 ILE 136 - HB3 LEU 108 far 0 89 0 - 8.6-9.1 QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3491 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.9-2.2 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 99 99 100 100 3.1-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 51 99 90 58 4.1-5.0 3482/1.8=22...(6) QD2 LEU 72 - HB3 LEU 108 far 0 68 0 - 8.3-9.4 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 8.6-9.1 QD1 LEU 72 - HB3 LEU 108 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3494 from aliabs.peaks (3.73, 1.61, 26.57 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.9-3.6 3.7=100 HA THR 107 + HG LEU 108 OK 34 76 45 100 5.1-5.3 3.0/9248=54, 3.0/9239=51...(16) HA ILE 91 - HG LEU 108 far 0 78 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 3495 from aliabs.peaks (0.93, 1.61, 26.57 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 91 - HG LEU 108 far 0 89 0 - 5.5-6.1 HB2 LEU 64 - HG LEU 108 far 0 97 0 - 5.6-7.3 QG1 VAL 53 - HG3 ARG 49 far 0 89 0 - 9.3-10.8 QG2 VAL 63 - HG LEU 108 far 0 68 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3496 from aliabs.peaks (1.19, 1.61, 26.57 ppm; 4.10 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.6-2.7 3.0=100 QD1 LEU 69 + HG LEU 108 OK 94 96 100 99 4.1-4.7 ~8477=57, ~8477=57...(14) QG2 THR 107 + HG LEU 108 OK 71 76 95 99 3.0-4.8 9246/2.1=52, 2.1/9248=47...(16) HB2 LEU 72 - HG LEU 108 far 0 97 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3497 from aliabs.peaks (1.61, 1.61, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 108 + HG LEU 108 OK 100 100 - 100 HG3 ARG 49 + HG3 ARG 49 OK 90 90 - 100 Peak 3498 from aliabs.peaks (0.76, 1.61, 26.57 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 108 + HG LEU 108 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 93 0 - 6.1-6.6 QD1 ILE 136 - HG LEU 108 far 0 89 0 - 9.7-11.0 QD1 LEU 72 - HG LEU 108 far 0 97 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3499 from aliabs.peaks (0.76, 1.61, 26.57 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 + HG LEU 108 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 99 0 - 6.1-6.6 QD2 LEU 72 - HG LEU 108 far 0 68 0 - 9.2-9.9 QD1 ILE 136 - HG LEU 108 far 0 97 0 - 9.7-11.0 QD1 LEU 72 - HG LEU 108 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3502 from aliabs.peaks (3.73, 0.76, 23.80 ppm; 3.06 A): 1 out of 8 assignments used, quality = 0.99: * HA LEU 108 + QD2 LEU 108 OK 99 100 100 99 2.3-2.9 3.0/3503=55, 4.0=45...(21) HA ILE 91 - QG2 VAL 73 far 0 56 0 - 4.4-4.6 HA THR 107 - QD2 LEU 108 far 0 76 0 - 4.6-6.0 HA ILE 91 - QD2 LEU 108 far 0 78 0 - 5.0-6.5 HA LEU 108 - QG2 VAL 73 far 0 81 0 - 5.4-6.1 HB THR 74 - QG2 VAL 73 far 0 60 0 - 6.7-6.8 HA THR 107 - QG2 VAL 73 far 0 54 0 - 9.0-9.6 HA ILE 136 - QG2 VAL 73 far 0 46 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3503 from aliabs.peaks (0.93, 0.76, 23.80 ppm; 2.73 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 108 + QD2 LEU 108 OK 99 100 100 99 2.0-2.2 3.2=64, 3511/2.1=57...(23) QG2 ILE 91 + QG2 VAL 73 OK 65 65 100 100 1.8-2.0 8970=83, 2989/8593=30...(32) QG2 ILE 91 + QD2 LEU 108 OK 29 89 40 81 3.1-4.7 ~9944=20, ~9911=19...(18) HB2 LEU 64 - QD2 LEU 108 far 0 97 0 - 3.4-4.4 HB2 LEU 108 - QG2 VAL 73 far 0 81 0 - 3.9-4.8 QG2 VAL 63 - QD2 LEU 108 far 0 68 0 - 6.7-7.8 QG2 VAL 80 - QG2 VAL 73 far 0 54 0 - 6.9-7.0 QD2 LEU 29 - QD2 LEU 108 far 0 100 0 - 7.2-8.3 HB2 LEU 64 - QG2 VAL 73 far 0 75 0 - 7.9-8.6 QG1 VAL 63 - QD2 LEU 108 far 0 100 0 - 8.2-8.9 QD2 LEU 29 - QG2 VAL 73 far 0 79 0 - 8.9-9.3 QG1 VAL 53 - QD2 LEU 108 far 0 99 0 - 9.1-10.4 QG2 VAL 63 - QG2 VAL 73 far 0 48 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3504 from aliabs.peaks (1.19, 0.76, 23.80 ppm; 2.82 A): 4 out of 14 assignments used, quality = 1.00: * HB3 LEU 108 + QD2 LEU 108 OK 99 100 100 99 3.1-3.2 1.8/3503=72, 3.2=71...(21) QD1 LEU 69 + QD2 LEU 108 OK 88 96 100 92 1.7-3.2 2.1/8477=50, 8473=36...(19) QD1 LEU 69 + QG2 VAL 73 OK 70 73 100 96 3.0-3.2 8473=34, 2.1/8597=30...(24) QG2 THR 107 + QD2 LEU 108 OK 25 76 40 83 3.0-3.9 9246=26, 4.4/3501=19...(16) HB2 LEU 72 - QG2 VAL 73 far 0 75 0 - 3.9-4.1 HB3 LEU 108 - QG2 VAL 73 far 0 81 0 - 4.1-5.0 HG2 LYS 76 - QG2 VAL 73 far 0 48 0 - 4.6-4.9 HB2 LEU 72 - QD2 LEU 108 far 0 97 0 - 6.3-7.9 QG2 THR 107 - QG2 VAL 73 far 0 54 0 - 7.1-8.0 QD1 LEU 26 - QD2 LEU 108 far 0 100 0 - 8.0-9.2 HG2 LYS 76 - QD2 LEU 108 far 0 68 0 - 8.3-9.7 QD1 LEU 26 - QG2 VAL 73 far 0 79 0 - 8.8-9.5 HG12 ILE 56 - QD2 LEU 108 far 0 100 0 - 9.1-11.3 HG13 ILE 56 - QD2 LEU 108 far 0 99 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3505 from aliabs.peaks (1.61, 0.76, 23.80 ppm; 3.06 A): 1 out of 15 assignments used, quality = 1.00: * HG LEU 108 + QD2 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 79 - QG2 VAL 73 far 0 73 0 - 3.8-4.5 HB2 LEU 97 - QD2 LEU 108 far 0 100 0 - 4.2-4.9 HB3 LEU 64 - QD2 LEU 108 far 0 81 0 - 4.5-5.5 HB2 LEU 87 - QG2 VAL 73 far 0 72 0 - 5.2-8.3 HG LEU 108 - QG2 VAL 73 far 0 81 0 - 6.1-6.6 HG3 ARG 109 - QG2 VAL 73 far 0 42 0 - 6.2-7.7 HG3 ARG 109 - QD2 LEU 108 far 0 60 0 - 7.6-8.4 HB2 LEU 66 - QD2 LEU 108 far 0 68 0 - 7.8-9.6 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 8.3-9.7 HB2 LEU 87 - QD2 LEU 108 far 0 95 0 - 8.4-10.4 HG3 ARG 124 - QG2 VAL 73 far 0 52 0 - 8.4-9.9 HB2 LEU 66 - QG2 VAL 73 far 0 48 0 - 8.4-8.7 HB3 LEU 64 - QG2 VAL 73 far 0 58 0 - 8.7-9.3 HB2 LEU 97 - QG2 VAL 73 far 0 80 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3506 from aliabs.peaks (0.76, 0.76, 23.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 108 + QD2 LEU 108 OK 100 100 - 100 QG2 VAL 73 + QG2 VAL 73 OK 70 70 - 100 Peak 3507 from aliabs.peaks (0.76, 0.76, 23.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 108 + QD2 LEU 108 OK 99 99 - 100 QG2 VAL 73 + QG2 VAL 73 OK 77 77 - 100 Reference assignment not found: QD1 LEU 108 - QD2 LEU 108 Peak 3510 from aliabs.peaks (3.73, 0.76, 26.39 ppm; 3.58 A increased from 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 108 + QD1 LEU 108 OK 100 100 100 100 4.0-4.1 3.8=85, 3502/2.1=83...(20) HA ILE 91 + QD1 LEU 72 OK 73 75 100 98 3.2-3.4 2987/8541=42, 8962=40...(23) HA ILE 91 - QD1 LEU 108 far 0 78 0 - 4.8-5.2 HA THR 107 - QD1 LEU 108 far 0 76 0 - 5.9-6.3 HB THR 74 - QD1 LEU 72 far 0 79 0 - 7.5-7.7 HA ILE 136 - QD1 LEU 108 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3511 from aliabs.peaks (0.93, 0.76, 26.39 ppm; 2.79 A): 1 out of 9 assignments used, quality = 0.99: * HB2 LEU 108 + QD1 LEU 108 OK 99 100 100 99 2.5-2.7 3.2=68, 3503/2.1=64...(26) QG2 ILE 91 - QD1 LEU 108 far 4 89 5 - 3.2-3.7 QG2 ILE 91 - QD1 LEU 72 far 0 85 0 - 3.8-4.1 HB2 LEU 64 - QD1 LEU 108 far 0 97 0 - 5.8-6.7 QG2 VAL 63 - QD1 LEU 108 far 0 68 0 - 8.8-9.2 HB2 LEU 108 - QD1 LEU 72 far 0 98 0 - 8.8-9.4 QD2 LEU 29 - QD1 LEU 108 far 0 100 0 - 8.9-9.6 QD2 LEU 29 - QD1 LEU 72 far 0 98 0 - 9.4-9.8 QG2 VAL 80 - QD1 LEU 108 far 0 76 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3512 from aliabs.peaks (1.19, 0.76, 26.39 ppm; 3.11 A): 4 out of 10 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 100 100 100 100 1.9-2.2 3.2=94, 1.8/3511=78...(22) HB2 LEU 72 + QD1 LEU 72 OK 94 94 100 100 2.4-2.5 3.1=97, 2143/2.1=47...(39) QD1 LEU 69 + QD1 LEU 108 OK 93 96 100 97 2.8-3.4 ~8477=32, ~8477=32...(21) HG2 LYS 76 + QD1 LEU 72 OK 41 65 100 63 3.1-3.6 10877/8648=18...(12) QG2 THR 107 - QD1 LEU 108 far 0 76 0 - 4.3-5.4 QD1 LEU 69 - QD1 LEU 72 far 0 92 0 - 5.8-6.0 HB2 LEU 72 - QD1 LEU 108 far 0 97 0 - 5.9-6.4 HG2 LYS 76 - QD1 LEU 108 far 0 68 0 - 7.3-8.2 HB3 LEU 108 - QD1 LEU 72 far 0 98 0 - 9.0-9.7 QD1 LEU 26 - QD1 LEU 108 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3513 from aliabs.peaks (1.61, 0.76, 26.39 ppm; 3.07 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 - QD1 LEU 108 far 0 100 0 - 5.2-5.6 HB2 LEU 87 - QD1 LEU 72 far 0 91 0 - 6.2-8.0 HG3 ARG 109 - QD1 LEU 108 far 0 60 0 - 6.4-7.2 HB2 LEU 87 - QD1 LEU 108 far 0 95 0 - 6.4-8.2 HB3 LEU 64 - QD1 LEU 108 far 0 81 0 - 7.0-8.0 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 8.1-9.1 HB2 LEU 66 - QD1 LEU 108 far 0 68 0 - 9.9-10.6 HG LEU 108 - QD1 LEU 72 far 0 98 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3514 from aliabs.peaks (0.76, 0.76, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 108 + QD1 LEU 108 OK 99 99 - 100 QD1 LEU 72 + QD1 LEU 72 OK 94 94 - 100 Reference assignment not found: QD2 LEU 108 - QD1 LEU 108 Peak 3515 from aliabs.peaks (0.76, 0.76, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 108 + QD1 LEU 108 OK 100 100 - 100 QD1 LEU 72 + QD1 LEU 72 OK 98 98 - 100 Peak 3518 from aliabs.peaks (3.61, 3.61, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HA ARG 109 OK 100 100 - 100 Peak 3519 from aliabs.peaks (1.39, 3.61, 60.23 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 82 - HA ARG 109 far 0 100 0 - 5.1-5.9 HG LEU 132 - HA ARG 109 far 0 96 0 - 7.5-8.3 HG LEU 116 - HA ARG 109 far 0 93 0 - 7.9-9.3 HB2 LEU 69 - HA ARG 109 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3520 from aliabs.peaks (1.72, 3.61, 60.23 ppm; 4.40 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 8.6-11.8 HB3 GLU 81 - HA ARG 109 far 0 100 0 - 9.6-10.4 HB2 GLU 81 - HA ARG 109 far 0 89 0 - 9.6-10.7 HG3 ARG 140 - HA ARG 109 far 0 87 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3521 from aliabs.peaks (1.56, 3.61, 60.23 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.2-2.8 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-3.7 3.9=100 HB3 LEU 79 - HA ARG 109 far 0 95 0 - 6.2-7.3 QB ALA 135 - HA ARG 109 far 0 73 0 - 6.8-7.5 HG3 LYS 76 - HA ARG 109 far 0 60 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3522 from aliabs.peaks (1.58, 3.61, 60.23 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.3-3.7 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.2-2.8 3.9=100 HG LEU 108 - HA ARG 109 far 0 60 0 - 5.1-6.4 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 5.3-6.8 HB3 LEU 79 - HA ARG 109 far 0 60 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 3523 from aliabs.peaks (3.11, 3.61, 60.23 ppm; 4.91 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.9-4.5 3568=100, 1.8/3524=85...(13) HA LEU 79 + HA ARG 109 OK 26 65 45 90 5.0-6.1 4.0/9271=70, 3.8/8728=53...(6) HA ALA 105 - HA ARG 109 far 0 99 0 - 5.9-6.4 HA VAL 80 - HA ARG 109 far 0 85 0 - 6.5-7.4 HB3 PHE 106 - HA ARG 109 far 0 97 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3524 from aliabs.peaks (3.33, 3.61, 60.23 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.9-4.7 1.8/3568=82, 5.2=73...(12) HB2 TRP 88 - HA ARG 109 far 0 97 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 3526 from aliabs.peaks (9.19, 3.61, 60.23 ppm; 6.64 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA ARG 109 OK 100 100 100 100 3.9-4.6 7354=100, 7317/3.6=89...(14) Violated in 0 structures by 0.00 A. Peak 3527 from aliabs.peaks (3.25, 3.61, 60.23 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA ARG 109 OK 100 100 100 100 3.6-4.8 1.8/3528=97...(7) Violated in 0 structures by 0.00 A. Peak 3528 from aliabs.peaks (3.41, 3.61, 60.23 ppm; 6.34 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA ARG 109 OK 100 100 100 100 2.7-3.4 1.8/3527=93...(9) Violated in 0 structures by 0.00 A. Peak 3529 from aliabs.peaks (3.95, 1.39, 29.64 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 2.9-3.8 3428=100, 3539/1.8=100...(13) HA LYS 86 + HB VAL 82 OK 64 64 100 100 5.7-6.1 10053/2.1=98, ~8871=85...(10) HA LEU 29 + HB2 ARG 35 OK 32 39 95 86 6.2-7.5 10848/3.8=40, ~6126=24...(9) HA LYS 86 - HB2 ARG 109 far 10 99 10 - 6.9-8.8 HA TYR 112 - HB2 ARG 109 far 0 63 0 - 7.8-8.5 HB3 SER 103 - HB2 ARG 109 far 0 99 0 - 7.9-9.7 HA PHE 106 - HB VAL 82 far 0 66 0 - 8.6-9.7 HA TYR 112 - HB VAL 82 far 0 34 0 - 9.2-9.6 HA GLU 75 - HB VAL 82 far 0 38 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 3531 from aliabs.peaks (3.61, 1.39, 29.64 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 109 + HB VAL 82 OK 57 66 100 87 5.1-5.9 ~9974=39, 9271/11005=36...(10) HA2 GLY 31 - HB2 ARG 35 lone 0 41 50 1 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 3532 from aliabs.peaks (1.39, 1.39, 29.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 109 + HB2 ARG 109 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 66 66 - 100 HB2 ARG 35 + HB2 ARG 35 OK 33 33 - 100 Peak 3533 from aliabs.peaks (1.72, 1.39, 29.64 ppm; 3.82 A): 1 out of 12 assignments used, quality = 1.00: * HB3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 36 - HB2 ARG 35 poor 10 38 25 - 4.1-7.5 HB3 GLU 81 - HB VAL 82 far 0 65 0 - 4.7-4.8 HB2 GLU 81 - HB VAL 82 far 0 52 0 - 5.4-5.6 HB3 ARG 109 - HB VAL 82 far 0 66 0 - 5.7-7.8 HB2 LYS 85 - HB VAL 82 far 0 66 0 - 5.8-7.2 HD2 LYS 86 - HB VAL 82 far 0 46 0 - 7.1-8.7 HG3 ARG 140 - HB2 ARG 109 far 0 87 0 - 7.4-10.7 HD2 LYS 86 - HB2 ARG 109 far 0 81 0 - 7.7-11.5 HG3 ARG 89 - HB VAL 82 far 0 66 0 - 8.9-11.5 HB3 ARG 144 - HB2 ARG 109 far 0 99 0 - 9.8-20.9 HG3 ARG 89 - HB2 ARG 109 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3534 from aliabs.peaks (1.56, 1.39, 29.64 ppm; 4.66 A): 2 out of 16 assignments used, quality = 1.00: * HG2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.3-2.7 2.8=100 HG2 ARG 109 - HB VAL 82 poor 13 66 20 - 4.8-6.2 HB2 LEU 29 - HB2 ARG 35 poor 6 21 30 - 3.5-6.6 HG3 LYS 36 - HB2 ARG 35 far 4 28 15 - 4.3-7.9 HG3 LYS 76 - HB VAL 82 far 2 33 5 - 5.0-5.7 HG3 ARG 109 - HB VAL 82 far 0 54 0 - 5.8-7.0 HB3 LEU 79 - HB VAL 82 far 0 58 0 - 5.9-6.0 QB ALA 135 - HB VAL 82 far 0 41 0 - 5.9-6.2 QB ALA 135 - HB2 ARG 109 far 0 73 0 - 6.4-7.4 HD2 LYS 85 - HB VAL 82 far 0 65 0 - 6.7-7.3 HD3 LYS 85 - HB VAL 82 far 0 59 0 - 7.3-8.4 HD2 LYS 76 - HB VAL 82 far 0 51 0 - 7.9-8.2 HB2 LEU 66 - HB2 ARG 35 far 0 30 0 - 8.0-9.8 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 8.1-9.9 HB2 LEU 126 - HB VAL 82 far 0 64 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3535 from aliabs.peaks (1.58, 1.39, 29.64 ppm; 4.55 A): 2 out of 15 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-2.7 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.5-3.0 2.8=100 HG3 LYS 36 - HB2 ARG 35 far 6 41 15 - 4.3-7.9 HG2 ARG 109 - HB VAL 82 far 5 54 10 - 4.8-6.2 HG LEU 108 - HB2 ARG 109 far 0 60 0 - 5.2-7.0 HB2 LEU 79 - HB VAL 82 far 0 52 0 - 5.4-5.8 HG3 ARG 109 - HB VAL 82 far 0 66 0 - 5.8-7.0 HB3 LEU 79 - HB VAL 82 far 0 33 0 - 5.9-6.0 HD2 LYS 85 - HB VAL 82 far 0 59 0 - 6.7-7.3 HD3 LYS 85 - HB VAL 82 far 0 65 0 - 7.3-8.4 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 7.7-9.6 HG LEU 108 - HB VAL 82 far 0 33 0 - 7.8-9.1 HB2 LEU 66 - HB2 ARG 35 far 0 41 0 - 8.0-9.8 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 8.1-9.9 HB2 LEU 126 - HB VAL 82 far 0 61 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3536 from aliabs.peaks (3.11, 1.39, 29.64 ppm; 4.69 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.8-4.2 3.6=100 HA LEU 79 + HB VAL 82 OK 35 36 100 98 3.2-3.4 10006/2.1=56...(12) HA ALA 105 - HB2 ARG 109 far 10 99 10 - 4.7-6.3 HB3 PHE 106 - HB2 ARG 109 far 10 97 10 - 5.2-6.6 HA VAL 80 - HB VAL 82 far 2 49 5 - 5.3-5.5 HA LEU 79 - HB2 ARG 109 far 0 65 0 - 6.9-8.9 HD2 ARG 109 - HB VAL 82 far 0 66 0 - 6.9-8.5 HA VAL 80 - HB2 ARG 109 far 0 85 0 - 7.2-8.9 HA ALA 105 - HB VAL 82 far 0 63 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 3537 from aliabs.peaks (3.33, 1.39, 29.64 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-3.8 3.6=100 HB2 TRP 88 + HB2 ARG 109 OK 79 97 85 96 5.7-7.6 3547/1.8=44...(9) HB2 TRP 88 + HB VAL 82 OK 60 60 100 100 6.2-6.7 ~8826=87, ~8931=86...(15) HB3 PHE 38 + HB2 ARG 35 OK 31 31 100 100 5.9-7.4 592/3.0=72, ~9777=68...(11) HD3 ARG 109 - HB VAL 82 poor 13 66 20 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 3539 from aliabs.peaks (3.95, 1.72, 29.64 ppm; 5.60 A): 1 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 3.1-3.7 3429=100, 3428/1.8=88...(12) HA LYS 48 - HB2 ARG 49 poor 16 36 45 - 5.5-6.5 HA LYS 86 - HB3 ARG 109 far 5 99 5 - 6.1-8.4 HA GLU 75 - HB3 GLU 81 far 0 37 0 - 7.9-8.1 HA LYS 86 - HB3 GLU 81 far 0 62 0 - 8.0-8.3 HA TYR 112 - HB3 ARG 109 far 0 63 0 - 8.0-8.5 HA GLU 75 - HB2 GLU 81 far 0 21 0 - 8.1-8.5 HB3 SER 103 - HB3 ARG 109 far 0 99 0 - 8.4-9.9 HA LYS 86 - HB2 GLU 81 far 0 38 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 3541 from aliabs.peaks (3.61, 1.72, 29.64 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 109 - HB3 GLU 81 far 0 65 0 - 9.6-10.4 HA ARG 109 - HB2 GLU 81 far 0 39 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3542 from aliabs.peaks (1.39, 1.72, 29.64 ppm; 3.52 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 + HB2 ARG 49 OK 37 37 100 100 2.2-2.5 3.0=100 HB3 ARG 49 + HB2 ARG 49 OK 22 22 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 GLU 81 far 0 64 0 - 4.7-4.8 HB VAL 82 - HB2 GLU 81 far 0 39 0 - 5.4-5.6 HB VAL 82 - HB3 ARG 109 far 0 100 0 - 5.7-7.8 HD3 LYS 76 - HB3 GLU 81 far 0 32 0 - 5.9-7.8 HG LEU 132 - HB3 ARG 109 far 0 96 0 - 8.1-9.1 HG2 LYS 86 - HB3 ARG 109 far 0 100 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3543 from aliabs.peaks (1.72, 1.72, 29.64 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 109 + HB3 ARG 109 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 63 63 - 100 HB2 GLU 81 + HB2 GLU 81 OK 30 30 - 100 HB2 ARG 49 + HB2 ARG 49 OK 28 28 - 100 Peak 3544 from aliabs.peaks (1.56, 1.72, 29.64 ppm; 5.40 A): 5 out of 21 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 64 64 100 100 3.3-4.3 8786/3.0=54, ~8779=51...(29) HD3 LYS 85 + HB3 GLU 81 OK 58 58 100 100 3.5-5.5 ~8779=51, ~8779=51...(28) HD2 LYS 85 + HB2 GLU 81 OK 39 39 100 100 4.4-5.9 8786/3.0=54, ~8779=51...(31) HG3 LYS 76 - HB3 GLU 81 poor 19 32 95 62 5.1-6.0 3.0/2595=34...(4) HB2 LEU 126 - HB2 GLU 81 poor 11 38 100 28 4.7-5.4 ~9968=14, ~9995=14 HD3 LYS 85 - HB2 GLU 81 far 2 35 5 - 4.7-6.9 HB2 LEU 126 - HB3 GLU 81 far 0 63 0 - 6.0-6.9 HB3 LEU 79 - HB2 GLU 81 far 0 34 0 - 6.1-6.4 QB ALA 135 - HB2 GLU 81 far 0 23 0 - 6.2-6.4 HD2 LYS 76 - HB3 GLU 81 far 0 50 0 - 6.4-7.1 QB ALA 135 - HB3 GLU 81 far 0 40 0 - 6.4-6.7 QB ALA 135 - HB3 ARG 109 far 0 73 0 - 6.5-7.3 HB3 LEU 79 - HB3 GLU 81 far 0 56 0 - 7.1-7.4 HD2 LYS 76 - HB2 GLU 81 far 0 30 0 - 7.6-8.4 HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 7.9-9.1 HG2 ARG 109 - HB3 GLU 81 far 0 65 0 - 8.8-10.1 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 8.9-10.3 HG3 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.6-10.8 HG3 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3545 from aliabs.peaks (1.58, 1.72, 29.64 ppm; 4.65 A): 5 out of 18 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 58 58 100 100 3.3-4.3 3.0/2617=41, ~8779=37...(29) HD3 LYS 85 + HB3 GLU 81 OK 32 64 50 100 3.5-5.5 3.0/2617=41, ~8779=37...(28) HD2 LYS 85 + HB2 GLU 81 OK 24 35 70 100 4.4-5.9 ~8779=37, ~8779=37...(31) HB2 LEU 126 - HB2 GLU 81 lone 5 36 70 20 4.7-5.4 ~9968=10, ~9995=10 HG LEU 108 - HB3 ARG 109 far 3 60 5 - 4.5-6.6 HD3 LYS 85 - HB2 GLU 81 far 2 39 5 - 4.7-6.9 HB2 LEU 126 - HB3 GLU 81 far 0 60 0 - 6.0-6.9 HB2 LEU 79 - HB2 GLU 81 far 0 30 0 - 6.8-7.1 HB3 LEU 79 - HB3 GLU 81 far 0 32 0 - 7.1-7.4 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 7.5-7.8 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 7.5-8.9 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 7.9-9.1 HG2 ARG 109 - HB3 GLU 81 far 0 53 0 - 8.8-10.1 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 8.9-10.3 HG3 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.6-10.8 HG3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3546 from aliabs.peaks (3.11, 1.72, 29.64 ppm; 6.80 A): 7 out of 10 assignments used, quality = 1.00: * HD2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 3.6-4.2 3.6=100 HB3 PHE 106 + HB3 ARG 109 OK 97 97 100 100 5.6-6.6 3.0/3539=99, ~3428=78...(14) HA ALA 105 + HB3 ARG 109 OK 97 99 100 98 4.5-5.9 7296/7293=95...(7) HA VAL 80 + HB3 GLU 81 OK 48 48 100 100 6.2-6.3 ~9970=74, ~8767=70...(18) HA VAL 80 + HB2 GLU 81 OK 29 29 100 100 5.6-5.6 ~9970=74, ~9997=69...(16) HA LEU 79 + HB3 GLU 81 OK 25 35 100 72 5.5-5.8 2363/4.6=46, 6870/4.0=30...(4) HA LEU 79 + HB3 ARG 109 OK 22 65 55 61 6.6-8.1 3523/3.0=26, 2358/2.8=15...(5) HA LEU 79 - HB2 GLU 81 poor 16 20 100 81 5.3-5.6 2363/4.6=46, 3.6/8767=31...(5) HA VAL 80 - HB3 ARG 109 far 13 85 15 - 7.1-8.3 HA TYR 119 - HB2 ARG 49 far 0 37 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 3547 from aliabs.peaks (3.33, 1.72, 29.64 ppm; 5.57 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HB2 TRP 88 + HB3 ARG 109 OK 80 97 90 92 5.2-7.3 5.3/10556=39...(10) HD2 ARG 124 - HB2 GLU 81 far 0 36 0 - 8.1-10.0 HD2 ARG 124 - HB3 GLU 81 far 0 60 0 - 9.0-10.7 HD3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.8-12.4 HB2 TRP 88 - HB3 GLU 81 far 0 59 0 - 9.9-10.8 HD3 ARG 109 - HB3 GLU 81 far 0 64 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3550 from aliabs.peaks (3.61, 1.56, 26.88 ppm; 5.91 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-2.8 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3551 from aliabs.peaks (1.39, 1.56, 26.88 ppm; 4.33 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-2.7 2.8=100 HB VAL 82 - HG2 ARG 109 far 5 100 5 - 4.8-6.2 HG LEU 132 - HG2 ARG 109 far 0 96 0 - 5.6-7.4 HB VAL 82 - HG3 ARG 109 far 0 73 0 - 5.8-7.0 HG LEU 132 - HG3 ARG 109 far 0 66 0 - 6.3-7.5 HG2 LYS 86 - HG3 ARG 109 far 0 73 0 - 8.3-11.2 HG2 LYS 86 - HG2 ARG 109 far 0 100 0 - 9.5-11.5 HG LEU 116 - HG2 ARG 109 far 0 93 0 - 9.7-11.2 HG2 LYS 86 - HG2 ARG 145 far 0 96 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3552 from aliabs.peaks (1.72, 1.56, 26.88 ppm; 4.01 A): 2 out of 19 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 2.8=100 HB3 ARG 144 - HG2 ARG 145 far 9 94 10 - 3.1-8.0 HB3 ARG 144 - HG3 ARG 145 far 5 94 5 - 3.3-7.7 HD2 LYS 86 - HG3 ARG 109 far 0 52 0 - 6.4-9.8 HG3 ARG 140 - HG3 ARG 109 far 0 57 0 - 6.6-9.8 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 6.7-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 80 0 - 6.8-18.6 HB ILE 58 - HG2 ARG 55 far 0 71 0 - 6.8-10.0 HD2 LYS 86 - HG2 ARG 109 far 0 81 0 - 6.9-10.2 HB ILE 58 - HG3 ARG 55 far 0 69 0 - 7.1-10.3 HG3 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.1-11.3 HB3 GLU 81 - HG2 ARG 109 far 0 100 0 - 8.8-10.1 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 8.9-10.3 HB3 ARG 144 - HG3 ARG 109 far 0 70 0 - 9.2-20.7 HB2 LYS 85 - HG2 ARG 109 far 0 100 0 - 9.5-11.8 HB2 LYS 85 - HG3 ARG 109 far 0 73 0 - 9.6-11.9 HB3 GLU 81 - HG3 ARG 109 far 0 72 0 - 9.6-10.8 HB2 GLU 81 - HG3 ARG 109 far 0 59 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3553 from aliabs.peaks (1.56, 1.56, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG2 ARG 109 + HG2 ARG 109 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 96 96 - 100 HG2 ARG 145 + HG2 ARG 145 OK 96 96 - 100 HG2 ARG 55 + HG2 ARG 55 OK 75 75 - 100 HG3 ARG 55 + HG3 ARG 55 OK 73 73 - 100 HG3 ARG 109 + HG3 ARG 109 OK 60 60 - 100 Peak 3554 from aliabs.peaks (1.58, 1.56, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG2 ARG 109 + HG2 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 90 90 - 100 HG3 ARG 145 + HG3 ARG 145 OK 90 90 - 100 HG3 ARG 109 + HG3 ARG 109 OK 73 73 - 100 HG2 ARG 55 + HG2 ARG 55 OK 58 58 - 100 HG3 ARG 55 + HG3 ARG 55 OK 53 53 - 100 Reference assignment not found: HG3 ARG 109 - HG2 ARG 109 Peak 3555 from aliabs.peaks (3.11, 1.56, 26.88 ppm; 3.50 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 96 96 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 85 0 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 0 65 0 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 56 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 41 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 99 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 92 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 68 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 70 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 92 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 97 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 94 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 94 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 3556 from aliabs.peaks (3.33, 1.56, 26.88 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-2.7 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HB2 TRP 88 - HG2 ARG 109 far 0 97 0 - 6.4-8.2 HB2 TRP 88 - HG3 ARG 109 far 0 67 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 3559 from aliabs.peaks (3.61, 1.58, 26.88 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.7 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3560 from aliabs.peaks (1.39, 1.58, 26.88 ppm; 4.54 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-2.7 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.5-3.0 2.8=100 HB VAL 82 - HG2 ARG 109 far 7 73 10 - 4.8-6.2 HG LEU 132 - HG2 ARG 109 far 0 66 0 - 5.6-7.4 HB VAL 82 - HG3 ARG 109 far 0 100 0 - 5.8-7.0 HG LEU 132 - HG3 ARG 109 far 0 96 0 - 6.3-7.5 HG2 LYS 86 - HG3 ARG 109 far 0 100 0 - 8.3-11.2 HG2 LYS 86 - HG2 ARG 109 far 0 73 0 - 9.5-11.5 HG LEU 116 - HG2 ARG 109 far 0 63 0 - 9.7-11.2 HG2 LYS 86 - HG2 ARG 145 far 0 82 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3561 from aliabs.peaks (1.72, 1.58, 26.88 ppm; 3.42 A): 2 out of 18 assignments used, quality = 1.00: * HB3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 2.8=100 HB3 ARG 144 - HG2 ARG 145 far 4 79 5 - 3.1-8.0 HB3 ARG 144 - HG3 ARG 145 far 4 79 5 - 3.3-7.7 HD2 LYS 86 - HG3 ARG 109 far 0 81 0 - 6.4-9.8 HG3 ARG 140 - HG3 ARG 109 far 0 87 0 - 6.6-9.8 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 6.7-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 65 0 - 6.8-18.6 HB ILE 58 - HG2 ARG 55 far 0 37 0 - 6.8-10.0 HD2 LYS 86 - HG2 ARG 109 far 0 52 0 - 6.9-10.2 HG3 ARG 140 - HG2 ARG 109 far 0 57 0 - 8.1-11.3 HB3 GLU 81 - HG2 ARG 109 far 0 72 0 - 8.8-10.1 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 8.9-10.3 HB3 ARG 144 - HG3 ARG 109 far 0 99 0 - 9.2-20.7 HB2 LYS 85 - HG2 ARG 109 far 0 73 0 - 9.5-11.8 HB2 LYS 85 - HG3 ARG 109 far 0 100 0 - 9.6-11.9 HB3 GLU 81 - HG3 ARG 109 far 0 100 0 - 9.6-10.8 HB2 GLU 81 - HG3 ARG 109 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3562 from aliabs.peaks (1.56, 1.58, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG3 ARG 109 + HG3 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 81 81 - 100 HG3 ARG 145 + HG3 ARG 145 OK 81 81 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 49 49 - 100 HG2 ARG 55 + HG2 ARG 55 OK 40 40 - 100 Reference assignment not found: HG2 ARG 109 - HG3 ARG 109 Peak 3563 from aliabs.peaks (1.58, 1.58, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG3 ARG 109 + HG3 ARG 109 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 74 74 - 100 HG3 ARG 145 + HG3 ARG 145 OK 74 74 - 100 HG3 ARG 124 + HG3 ARG 124 OK 69 69 - 100 HG2 ARG 109 + HG2 ARG 109 OK 60 60 - 100 HG2 ARG 55 + HG2 ARG 55 OK 29 29 - 100 Peak 3564 from aliabs.peaks (3.11, 1.58, 26.88 ppm; 3.66 A): 6 out of 20 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 82 82 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 82 82 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 56 0 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 0 41 0 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 85 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 65 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 70 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 77 0 - 6.2-21.2 HA TYR 119 - HG3 ARG 124 far 0 67 0 - 6.2-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 97 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 99 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 77 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 68 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 79 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 79 0 - 9.0-24.9 HA LEU 79 - HG3 ARG 124 far 0 39 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3565 from aliabs.peaks (3.33, 1.58, 26.88 ppm; 6.79 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-2.7 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 65 65 100 100 2.5-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 21 97 25 87 7.0-8.0 3547/2.8=41, 7297/4.3=39...(7) HB2 TRP 88 - HG2 ARG 109 poor 13 67 20 - 6.4-8.2 HB3 PHE 38 - HG3 ARG 124 far 0 54 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3568 from aliabs.peaks (3.61, 3.11, 43.50 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 109 + HD2 ARG 109 OK 99 100 100 99 2.9-4.5 3524/1.8=75, 5.2=67...(13) Violated in 0 structures by 0.00 A. Peak 3569 from aliabs.peaks (1.39, 3.11, 43.50 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.8-4.2 3.6=100 HG LEU 132 + HD2 ARG 109 OK 27 96 35 82 4.6-5.9 9688/9669=29...(10) HB VAL 82 - HD2 ARG 109 far 0 100 0 - 6.9-8.5 HG2 LYS 86 - HD2 ARG 145 far 0 99 0 - 8.3-22.3 HG2 LYS 86 - HD3 ARG 145 far 0 99 0 - 9.5-22.0 HG LEU 116 - HD2 ARG 109 far 0 93 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3570 from aliabs.peaks (1.72, 3.11, 43.50 ppm; 5.88 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.6-4.2 3.6=100 HB3 ARG 144 - HD2 ARG 145 poor 15 97 25 63 4.8-9.2 7889/6.0=62 HB3 ARG 144 - HD3 ARG 145 poor 15 96 25 63 3.8-9.0 7889/6.0=62 HG3 ARG 140 - HD2 ARG 109 far 4 87 5 - 6.3-11.0 HG3 ARG 140 - HD3 ARG 145 far 0 84 0 - 7.2-19.1 HD2 LYS 86 - HD2 ARG 109 far 0 81 0 - 8.4-11.6 HG3 ARG 140 - HD2 ARG 145 far 0 85 0 - 8.5-19.4 HD2 LYS 86 - HD2 ARG 145 far 0 78 0 - 9.5-22.7 Violated in 0 structures by 0.00 A. Peak 3571 from aliabs.peaks (1.56, 3.11, 43.50 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: * HG2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 98 98 100 100 2.4-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 QB ALA 135 + HD2 ARG 109 OK 72 73 100 98 5.1-6.0 10465/11132=54...(14) HB3 LEU 79 + HD2 ARG 109 OK 52 95 55 100 6.0-8.6 ~9275=43, ~9275=37...(29) Violated in 0 structures by 0.00 A. Peak 3572 from aliabs.peaks (1.58, 3.11, 43.50 ppm; 6.80 A): 8 out of 13 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 HB2 LEU 79 + HD2 ARG 109 OK 40 89 45 100 5.9-8.9 ~9275=43, ~9275=37...(25) HB3 LEU 79 + HD2 ARG 109 OK 33 60 55 100 6.0-8.6 ~9275=43, ~9275=37...(27) HG2 ARG 144 - HD3 ARG 145 poor 14 70 20 - 5.2-10.3 HG2 ARG 144 - HD2 ARG 145 far 11 71 15 - 6.0-10.3 HG2 ARG 141 - HD3 ARG 145 far 0 60 0 - 8.2-18.0 HG2 ARG 141 - HD2 ARG 145 far 0 61 0 - 8.3-18.5 HG LEU 108 - HD2 ARG 109 far 0 60 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 3573 from aliabs.peaks (3.11, 3.11, 43.50 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 109 + HD2 ARG 109 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 99 99 - 100 HD3 ARG 145 + HD3 ARG 145 OK 98 98 - 100 Peak 3574 from aliabs.peaks (3.33, 3.11, 43.50 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 88 - HD2 ARG 109 far 0 97 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3577 from aliabs.peaks (3.61, 3.33, 43.50 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.9-4.7 5.2=100 Violated in 0 structures by 0.00 A. Peak 3578 from aliabs.peaks (1.39, 3.33, 43.50 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-3.8 3.6=100 HG LEU 132 - HD3 ARG 109 far 10 96 10 - 4.5-6.7 HB VAL 82 - HD3 ARG 109 far 0 100 0 - 6.7-8.5 HG LEU 116 - HD3 ARG 109 far 0 93 0 - 9.3-12.7 HG2 LYS 86 - HD3 ARG 109 far 0 100 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 3579 from aliabs.peaks (1.72, 3.33, 43.50 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HG3 ARG 140 - HD3 ARG 109 far 0 87 0 - 6.6-10.8 HD2 LYS 86 - HD3 ARG 109 far 0 80 0 - 6.8-12.3 HB2 GLU 81 - HD3 ARG 109 far 0 89 0 - 9.8-12.4 HB3 GLU 81 - HD3 ARG 109 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3580 from aliabs.peaks (1.56, 3.33, 43.50 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD3 ARG 109 far 7 73 10 - 4.2-7.0 HB3 LEU 79 - HD3 ARG 109 far 0 94 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 3581 from aliabs.peaks (1.58, 3.33, 43.50 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-2.7 3.0=100 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 6.0-8.6 HB3 LEU 79 - HD3 ARG 109 far 0 60 0 - 6.1-8.6 HG LEU 108 - HD3 ARG 109 far 0 60 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 3582 from aliabs.peaks (3.11, 3.33, 43.50 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 80 - HD3 ARG 109 far 0 85 0 - 4.9-7.8 HA LEU 79 - HD3 ARG 109 far 0 65 0 - 6.4-8.4 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 7.2-9.3 HA ALA 105 - HD3 ARG 109 far 0 99 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 3583 from aliabs.peaks (3.33, 3.33, 43.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 109 + HD3 ARG 109 OK 100 100 - 100 Peak 3586 from aliabs.peaks (3.82, 3.82, 66.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 110 + HA THR 110 OK 100 100 - 100 Peak 3587 from aliabs.peaks (4.11, 3.82, 66.23 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 110 + HA THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 PRO 118 - HA THR 110 far 0 87 0 - 9.0-10.1 HA ARG 145 - HA THR 110 far 0 85 0 - 9.9-25.2 Violated in 0 structures by 0.00 A. Peak 3588 from aliabs.peaks (1.04, 3.82, 66.23 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 2.0-2.7 3600=100, 9333/9337=38...(13) HG3 LYS 114 - HA THR 110 far 0 97 0 - 4.1-6.6 QD2 LEU 69 - HA THR 110 far 0 73 0 - 6.7-7.4 HB2 LEU 116 - HA THR 110 far 0 97 0 - 8.5-9.3 QG2 VAL 53 - HA THR 110 far 0 90 0 - 8.7-12.3 QD2 LEU 116 - HA THR 110 far 0 97 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3591 from aliabs.peaks (2.19, 3.82, 66.23 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 113 + HA THR 110 OK 100 100 100 100 2.6-3.4 3724/9337=80...(10) HB3 PRO 57 - HA THR 110 far 0 100 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3592 from aliabs.peaks (2.27, 3.82, 66.23 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HA THR 110 OK 100 100 100 100 3.6-4.8 1.8/3591=92, 3697=85...(11) HG2 MET 113 - HA THR 110 far 12 83 15 - 4.2-6.0 Violated in 3 structures by 0.02 A. Peak 3593 from aliabs.peaks (3.71, 4.11, 68.41 ppm; 4.16 A increased from 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 107 + HB THR 110 OK 100 100 100 100 3.1-4.1 3452=100, 9241/2.1=63...(7) HA LEU 108 - HB THR 110 far 0 76 0 - 5.3-6.0 HA ILE 136 - HB THR 110 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3595 from aliabs.peaks (3.82, 4.11, 68.41 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 110 + HB THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 104 - HB THR 110 far 0 60 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 3596 from aliabs.peaks (4.11, 4.11, 68.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HB THR 110 OK 100 100 - 100 Peak 3597 from aliabs.peaks (1.04, 4.11, 68.41 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HB THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB THR 110 far 0 97 0 - 5.3-7.6 QD2 LEU 69 - HB THR 110 far 0 73 0 - 6.6-7.2 QG2 VAL 53 - HB THR 110 far 0 90 0 - 8.1-12.8 QD2 LEU 116 - HB THR 110 far 0 97 0 - 9.4-11.0 HB2 LEU 116 - HB THR 110 far 0 97 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3600 from aliabs.peaks (3.82, 1.04, 21.00 ppm; 2.82 A): 1 out of 8 assignments used, quality = 0.99: * HA THR 110 + QG2 THR 110 OK 99 100 100 99 2.0-2.7 3588=93, 9337/9333=37...(12) HA GLN 47 - QG2 VAL 53 far 0 67 0 - 5.2-6.1 HA LEU 66 - QG2 VAL 53 far 0 52 0 - 6.6-7.9 HA GLN 133 - QG2 THR 110 far 0 71 0 - 8.2-9.5 HA ALA 104 - QG2 THR 110 far 0 60 0 - 8.3-9.2 HA3 GLY 50 - QG2 VAL 53 far 0 72 0 - 8.4-9.0 HA THR 110 - QG2 VAL 53 far 0 73 0 - 8.7-12.3 HA LEU 66 - QG2 THR 110 far 0 81 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3601 from aliabs.peaks (4.11, 1.04, 21.00 ppm; 2.62 A): 2 out of 8 assignments used, quality = 1.00: * HB THR 110 + QG2 THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HA VAL 53 + QG2 VAL 53 OK 29 41 100 72 2.2-2.6 3.2=55, 3.0/6501=21...(5) HA PRO 52 - QG2 VAL 53 far 0 72 0 - 3.2-4.6 HD3 PRO 118 - QG2 VAL 53 far 0 57 0 - 6.7-8.2 HB THR 110 - QG2 VAL 53 far 0 73 0 - 8.1-12.8 HD3 PRO 118 - QG2 THR 110 far 0 87 0 - 8.4-9.7 HA ARG 145 - QG2 THR 110 far 0 85 0 - 8.5-22.0 HA VAL 53 - QG2 THR 110 far 0 65 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 3602 from aliabs.peaks (1.04, 1.04, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 110 + QG2 THR 110 OK 100 100 - 100 QG2 VAL 53 + QG2 VAL 53 OK 60 60 - 100 Peak 3605 from aliabs.peaks (4.66, 4.66, 57.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HA GLN 111 OK 100 100 - 100 Peak 3606 from aliabs.peaks (1.99, 4.66, 57.53 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HA GLN 111 OK 100 100 100 100 3.0-3.0 2.9=100 QE MET 113 - HA GLN 111 far 0 97 0 - 5.9-6.9 QE MET 59 - HA GLN 111 far 0 93 0 - 6.3-7.6 HB ILE 56 - HA GLN 111 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3607 from aliabs.peaks (1.90, 4.66, 57.53 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.4-2.6 2.9=100 HB2 MET 59 - HA GLN 111 far 0 93 0 - 7.9-10.0 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 3608 from aliabs.peaks (2.13, 4.66, 57.53 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 111 + HA GLN 111 OK 100 100 100 100 3.3-3.8 3.9=100 HB VAL 53 - HA GLN 111 far 0 100 0 - 8.7-11.3 HG3 PRO 118 - HA GLN 111 far 0 89 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3609 from aliabs.peaks (2.78, 4.66, 57.53 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.6-3.7 3.9=100 HE2 LYS 114 + HA GLN 111 OK 52 81 65 100 1.9-6.0 4.9/3741=52, 4.9/3615=51...(18) Violated in 0 structures by 0.00 A. Peak 3614 from aliabs.peaks (1.65, 4.66, 57.53 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 2.5-3.5 3741=100, 1.8/3615=86...(14) HB2 PRO 57 + HA GLN 111 OK 22 99 25 87 4.9-6.0 11514/3.9=58...(5) HB3 LEU 64 - HA GLN 111 far 0 78 0 - 7.1-7.9 HG13 ILE 136 - HA GLN 111 far 0 90 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3615 from aliabs.peaks (1.45, 4.66, 57.53 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.95: * HB3 LYS 114 + HA GLN 111 OK 95 100 95 100 4.0-5.2 3753=97, 1.8/3741=80...(13) HB3 LEU 66 - HA GLN 111 far 0 95 0 - 8.1-9.2 Violated in 4 structures by 0.06 A. Peak 3616 from aliabs.peaks (3.73, 1.99, 27.32 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 2.5-3.0 3474/1.8=92...(13) HA THR 107 + HB2 GLN 111 OK 75 76 100 99 4.6-5.6 3.2/9251=44, ~9254=44...(15) Violated in 0 structures by 0.00 A. Peak 3618 from aliabs.peaks (4.66, 1.99, 27.32 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3619 from aliabs.peaks (1.99, 1.99, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 111 + HB2 GLN 111 OK 100 100 - 100 HG3 PRO 52 + HG3 PRO 52 OK 97 97 - 100 Peak 3620 from aliabs.peaks (1.90, 1.99, 27.32 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 59 - HB2 GLN 111 far 0 93 0 - 5.7-7.6 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 6.2-7.2 HB3 LYS 48 - HG3 PRO 52 far 0 72 0 - 8.0-10.2 HB2 LYS 48 - HG3 PRO 52 far 0 56 0 - 8.4-10.8 HB ILE 101 - HB2 GLN 111 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3621 from aliabs.peaks (2.13, 1.99, 27.32 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-2.6 3.0=100 HB VAL 53 - HG3 PRO 52 far 0 98 0 - 6.8-8.0 HB VAL 73 - HB2 GLN 111 far 0 99 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3622 from aliabs.peaks (2.78, 1.99, 27.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 + HB2 GLN 111 OK 32 81 40 99 4.7-9.0 ~10205=63, ~9339=54...(13) HE2 LYS 114 - HG3 PRO 52 far 0 76 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 3626 from aliabs.peaks (3.73, 1.90, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + HB3 GLN 111 OK 100 100 100 100 4.1-4.7 3474=100, 10220/3.0=97...(13) HA THR 107 + HB3 GLN 111 OK 76 76 100 100 6.1-6.8 ~9254=73, ~10165=72...(14) Violated in 0 structures by 0.00 A. Peak 3628 from aliabs.peaks (4.66, 1.90, 27.32 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.4-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 3629 from aliabs.peaks (1.99, 1.90, 27.32 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLN 111 far 0 93 0 - 4.9-6.3 QE MET 113 - HB3 GLN 111 far 0 97 0 - 7.4-8.5 HB ILE 56 - HB3 GLN 111 far 0 99 0 - 7.9-8.8 HB VAL 63 - HB3 GLN 111 far 0 97 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3630 from aliabs.peaks (1.90, 1.90, 27.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 111 + HB3 GLN 111 OK 100 100 - 100 Peak 3631 from aliabs.peaks (2.13, 1.90, 27.32 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 53 - HB3 GLN 111 far 0 100 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3632 from aliabs.peaks (2.78, 1.90, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 + HB3 GLN 111 OK 52 81 65 99 4.1-8.0 ~10205=63, ~9339=54...(10) Violated in 0 structures by 0.00 A. Peak 3637 from aliabs.peaks (4.66, 2.13, 32.10 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.3-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3638 from aliabs.peaks (1.99, 2.13, 32.10 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.3-2.6 3.0=100 QE MET 59 - HG2 GLN 111 far 14 93 15 - 3.8-5.1 QE MET 113 - HG2 GLN 111 far 0 97 0 - 7.0-9.2 HB ILE 56 - HG2 GLN 111 far 0 99 0 - 7.9-10.3 HB VAL 63 - HG2 GLN 111 far 0 97 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 3639 from aliabs.peaks (1.90, 2.13, 32.10 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 - HG2 GLN 111 far 0 93 0 - 4.5-6.9 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 8.4-9.3 HB ILE 101 - HG2 GLN 111 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3640 from aliabs.peaks (2.13, 2.13, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG2 GLN 111 OK 100 100 - 100 Peak 3641 from aliabs.peaks (2.78, 2.13, 32.10 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 GLN 111 poor 15 81 35 52 4.5-9.2 3609/3.9=18, 7350/3.5=12...(7) Violated in 0 structures by 0.00 A. Peak 3646 from aliabs.peaks (4.66, 2.78, 32.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.6-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3647 from aliabs.peaks (1.99, 2.78, 32.10 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 59 + HG3 GLN 111 OK 93 93 100 99 3.8-6.2 11013/8372=95...(7) QE MET 113 + HG3 GLN 111 OK 29 97 40 75 7.1-8.4 9333/9287=39...(4) HB ILE 56 - HG3 GLN 111 far 0 99 0 - 8.0-10.4 HB VAL 63 - HG3 GLN 111 far 0 97 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 3648 from aliabs.peaks (1.90, 2.78, 32.10 ppm; 6.72 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG3 GLN 111 OK 63 93 100 67 4.7-7.3 11043/9254=40...(3) HB3 LEU 69 - HG3 GLN 111 far 0 99 0 - 8.5-9.6 HB ILE 101 - HG3 GLN 111 far 0 99 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3649 from aliabs.peaks (2.13, 2.78, 32.10 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 53 - HG3 GLN 111 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3650 from aliabs.peaks (2.78, 2.78, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 111 + HG3 GLN 111 OK 100 100 - 100 Peak 3654 from aliabs.peaks (9.19, 3.93, 62.06 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3655 from aliabs.peaks (3.93, 3.93, 62.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HA TYR 112 OK 100 100 - 100 Peak 3656 from aliabs.peaks (3.25, 3.93, 62.06 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 3657 from aliabs.peaks (3.41, 3.93, 62.06 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA TYR 112 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3658 from aliabs.peaks (6.93, 3.93, 62.06 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HA TYR 112 OK 100 100 100 100 3.0-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 3665 from aliabs.peaks (9.19, 3.25, 38.88 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.4-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3666 from aliabs.peaks (3.93, 3.25, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.4-2.5 2.9=100 HA PHE 106 - HB2 TYR 112 far 0 63 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 3667 from aliabs.peaks (3.25, 3.25, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB2 TYR 112 OK 100 100 - 100 Peak 3668 from aliabs.peaks (3.41, 3.25, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 74 - HB2 TYR 112 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3669 from aliabs.peaks (6.93, 3.25, 38.88 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-2.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 3672 from aliabs.peaks (3.61, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HB3 TYR 112 OK 100 100 100 100 2.7-3.4 3528=100, 3527/1.8=98...(9) Violated in 0 structures by 0.00 A. Peak 3674 from aliabs.peaks (3.93, 3.41, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + HB3 TYR 112 OK 100 100 100 100 3.0-3.0 2.9=100 HA PHE 106 - HB3 TYR 112 far 0 63 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 3675 from aliabs.peaks (3.25, 3.41, 38.88 ppm; 6.21 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB3 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3676 from aliabs.peaks (3.41, 3.41, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB3 TYR 112 OK 100 100 - 100 Peak 3677 from aliabs.peaks (6.93, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.4-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 3681 from aliabs.peaks (4.00, 4.00, 60.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 113 + HA MET 113 OK 100 100 - 100 Peak 3682 from aliabs.peaks (2.19, 4.00, 60.14 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 0 100 0 - 8.8-10.0 HG2 PRO 129 - HA MET 113 far 0 90 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3683 from aliabs.peaks (2.27, 4.00, 60.14 ppm; 4.90 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.2-3.4 3.7=100 HG2 GLU 120 - HA MET 113 far 0 96 0 - 6.8-9.1 HG3 GLU 120 - HA MET 113 far 0 87 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 3684 from aliabs.peaks (2.25, 4.00, 60.14 ppm; 5.67 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.4 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3685 from aliabs.peaks (2.75, 4.00, 60.14 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HA MET 113 OK 100 100 100 100 2.0-3.8 3.7=100 HB3 GLU 120 - HA MET 113 far 0 76 0 - 6.2-7.9 HE2 LYS 114 - HA MET 113 far 0 92 0 - 7.0-8.7 HB3 TYR 70 - HA MET 113 far 0 83 0 - 8.2-9.6 HB3 MET 46 - HA MET 113 far 0 73 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3686 from aliabs.peaks (2.00, 4.00, 60.14 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 3.9-4.4 3723=100, 3724/3.0=90...(17) HB2 GLN 111 - HA MET 113 far 0 97 0 - 7.2-7.9 QE MET 59 - HA MET 113 far 0 100 0 - 9.8-10.9 Violated in 1 structures by 0.00 A. Peak 3688 from aliabs.peaks (3.82, 2.19, 33.08 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 2.6-3.4 3591=100, 9337/3724=99...(10) HA GLN 133 - HB2 MET 113 far 0 71 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 3689 from aliabs.peaks (8.87, 2.19, 33.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-2.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 3690 from aliabs.peaks (4.00, 2.19, 33.08 ppm; 6.72 A): 2 out of 2 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.7-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 100 100 100 100 3.9-5.4 3.0/7398=100, ~7399=66...(12) Violated in 0 structures by 0.00 A. Peak 3691 from aliabs.peaks (2.19, 2.19, 33.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 113 + HB2 MET 113 OK 100 100 - 100 Peak 3692 from aliabs.peaks (2.27, 2.19, 33.08 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + HB2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 113 + HB2 MET 113 OK 83 83 100 100 2.5-3.0 3.0=100 HG2 GLU 120 - HB2 MET 113 far 0 96 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3693 from aliabs.peaks (2.25, 2.19, 33.08 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3694 from aliabs.peaks (2.75, 2.19, 33.08 ppm; 5.51 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 - HB2 MET 113 poor 18 92 20 - 5.2-8.2 HB3 GLU 120 - HB2 MET 113 far 0 76 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3695 from aliabs.peaks (2.00, 2.19, 33.08 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 1.9-2.3 3724=100, 3704/1.8=80...(13) HB2 GLN 111 - HB2 MET 113 far 0 97 0 - 6.2-7.5 QE MET 59 - HB2 MET 113 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3697 from aliabs.peaks (3.82, 2.27, 33.08 ppm; 5.92 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 110 + HB3 MET 113 OK 100 100 100 100 3.6-4.8 3592=100, 3591/1.8=100...(10) HA GLN 133 - HB3 MET 113 far 0 71 0 - 6.9-8.8 HA ALA 104 - HG2 GLN 62 far 0 31 0 - 8.9-10.5 HA ALA 104 - HG3 GLN 62 far 0 30 0 - 9.3-10.7 HB2 SER 127 - HB3 MET 113 far 0 65 0 - 9.6-13.0 HB2 SER 100 - HG2 GLN 62 far 0 53 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3698 from aliabs.peaks (8.87, 2.27, 33.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB3 MET 113 OK 100 100 100 100 2.3-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3699 from aliabs.peaks (4.00, 2.27, 33.08 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HA LYS 114 + HB3 MET 113 OK 100 100 100 100 3.7-5.6 ~7398=69, 3.0/7399=64...(14) HA VAL 63 + HG3 GLN 62 OK 32 38 95 89 4.4-6.3 ~8343=45, ~8342=40...(9) HA VAL 63 - HG2 GLN 62 poor 18 40 45 - 4.7-5.9 HB3 SER 127 - HB3 MET 113 far 0 100 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3700 from aliabs.peaks (2.19, 2.27, 33.08 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: * HB2 MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 25 - HG3 GLN 62 far 0 51 0 - 6.2-8.5 HB2 GLN 25 - HG2 GLN 62 far 0 53 0 - 7.8-9.2 HB2 MET 46 - HB3 MET 113 far 0 100 0 - 9.3-11.6 HG2 PRO 129 - HB3 MET 113 far 0 90 0 - 9.6-11.6 HB3 PRO 57 - HG3 GLN 62 far 0 62 0 - 9.9-11.7 HB3 PRO 57 - HG2 GLN 62 far 0 64 0 - 9.9-10.9 HB3 PRO 57 - HB3 MET 113 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3701 from aliabs.peaks (2.27, 2.27, 33.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + HB3 MET 113 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 59 59 - 100 HG3 GLN 62 + HG3 GLN 62 OK 56 56 - 100 Peak 3702 from aliabs.peaks (2.25, 2.27, 33.08 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: HB3 MET 113 + HB3 MET 113 OK 83 83 - 100 HG2 GLN 62 + HG2 GLN 62 OK 59 59 - 100 HG3 GLN 62 + HG3 GLN 62 OK 58 58 - 100 Reference assignment not found: HG2 MET 113 - HB3 MET 113 Peak 3703 from aliabs.peaks (2.75, 2.27, 33.08 ppm; 5.31 A): 1 out of 10 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 - HB3 MET 113 far 5 92 5 - 5.5-8.9 HB2 ASN 96 - HG2 GLN 62 far 3 63 5 - 5.5-7.9 HB2 ASN 96 - HG3 GLN 62 far 3 61 5 - 4.7-7.2 HB3 ASP 16 - HG3 GLN 62 far 0 60 0 - 7.7-15.5 HB3 GLU 120 - HB3 MET 113 far 0 76 0 - 8.1-10.2 HB3 ASP 13 - HG2 GLN 62 far 0 35 0 - 8.3-11.3 HB3 ASP 16 - HG2 GLN 62 far 0 63 0 - 8.6-15.3 HB3 ASP 13 - HG3 GLN 62 far 0 33 0 - 9.0-12.2 HB3 MET 46 - HB3 MET 113 far 0 73 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3704 from aliabs.peaks (2.00, 2.27, 33.08 ppm; 4.05 A): 1 out of 10 assignments used, quality = 1.00: * QE MET 113 + HB3 MET 113 OK 100 100 100 100 1.9-2.8 3724/1.8=99, 4.2=93...(10) QE MET 11 - HG2 GLN 62 far 0 60 0 - 5.5-9.8 QE MET 59 - HG2 GLN 62 far 0 63 0 - 5.7-7.3 QE MET 11 - HG3 GLN 62 far 0 58 0 - 5.8-10.8 QE MET 59 - HG3 GLN 62 far 0 61 0 - 5.8-7.2 HB VAL 63 - HG3 GLN 62 far 0 62 0 - 6.0-7.8 HB VAL 63 - HG2 GLN 62 far 0 64 0 - 6.5-7.5 HB2 GLN 111 - HB3 MET 113 far 0 97 0 - 7.0-8.8 HB ILE 56 - HG3 GLN 62 far 0 49 0 - 8.4-10.6 HB ILE 56 - HG2 GLN 62 far 0 51 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 3706 from aliabs.peaks (8.87, 2.25, 32.75 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG2 MET 113 OK 100 100 100 100 2.3-4.6 5.2=100 Violated in 0 structures by 0.00 A. Peak 3707 from aliabs.peaks (4.00, 2.25, 32.75 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.2-3.4 3.7=100 HA LYS 114 + HG2 MET 113 OK 55 100 55 99 3.3-6.5 3.0/3713=62, ~7398=49...(15) HB3 SER 127 - HG2 MET 113 far 0 100 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 3708 from aliabs.peaks (2.19, 2.25, 32.75 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 129 - HG2 MET 113 far 0 90 0 - 8.1-12.3 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 3709 from aliabs.peaks (2.27, 2.25, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 MET 113 + HG2 MET 113 OK 83 83 - 100 Reference assignment not found: HB3 MET 113 - HG2 MET 113 Peak 3710 from aliabs.peaks (2.25, 2.25, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 113 + HG2 MET 113 OK 100 100 - 100 Peak 3711 from aliabs.peaks (2.75, 2.25, 32.75 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 MET 113 far 0 92 0 - 6.1-10.0 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 6.4-9.9 HB3 MET 46 - HG2 MET 113 far 0 73 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3712 from aliabs.peaks (2.00, 2.25, 32.75 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 2.5-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 97 0 - 7.4-9.8 QE MET 59 - HG2 MET 113 far 0 100 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3714 from aliabs.peaks (8.87, 2.75, 32.75 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG3 MET 113 OK 100 100 100 100 2.6-4.3 5.2=100 Violated in 0 structures by 0.00 A. Peak 3715 from aliabs.peaks (4.00, 2.75, 32.75 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 113 + HG3 MET 113 OK 100 100 100 100 2.0-3.8 3.7=100 HA LYS 114 - HG3 MET 113 far 10 100 10 - 3.6-6.6 HB3 SER 127 - HG3 MET 113 far 0 100 0 - 8.3-13.8 HA LEU 69 - HG3 MET 113 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3716 from aliabs.peaks (2.19, 2.75, 32.75 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 129 - HG3 MET 113 far 0 90 0 - 8.8-12.5 HB3 PRO 57 - HG3 MET 113 far 0 100 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 3717 from aliabs.peaks (2.27, 2.75, 32.75 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 113 + HG3 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG3 MET 113 far 0 96 0 - 7.6-12.1 HG3 GLU 120 - HG3 MET 113 far 0 87 0 - 8.3-12.6 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 9.1-14.6 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3718 from aliabs.peaks (2.25, 2.75, 32.75 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HG3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 113 + HG3 MET 113 OK 83 83 100 100 2.3-3.0 3.0=100 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 9.1-14.6 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3719 from aliabs.peaks (2.75, 2.75, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 113 + HG3 MET 113 OK 100 100 - 100 Peak 3720 from aliabs.peaks (2.00, 2.75, 32.75 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.4-3.4 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 97 0 - 6.8-9.8 QE MET 59 - HG3 MET 113 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3722 from aliabs.peaks (8.87, 2.00, 15.64 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + QE MET 113 OK 100 100 100 100 3.5-4.0 7384/3724=97...(19) Violated in 0 structures by 0.00 A. Peak 3723 from aliabs.peaks (4.00, 2.00, 15.64 ppm; 3.23 A): 0 out of 6 assignments used, quality = 0.00: ! HA MET 113 - QE MET 113 far 0 100 0 - 3.9-4.4 HA LYS 114 - QE MET 113 far 0 100 0 - 4.8-5.9 HB3 SER 127 - QE MET 113 far 0 100 0 - 8.3-10.7 HB3 SER 138 - QE MET 113 far 0 100 0 - 9.0-9.8 HB2 SER 103 - QE MET 113 far 0 93 0 - 9.5-10.7 HB2 SER 138 - QE MET 113 far 0 100 0 - 10.0-10.8 Violated in 20 structures by 0.76 A. Peak 3724 from aliabs.peaks (2.19, 2.00, 15.64 ppm; 2.70 A): 1 out of 3 assignments used, quality = 0.92: * HB2 MET 113 + QE MET 113 OK 92 100 100 92 1.9-2.3 1.8/3704=36, 3695=33...(12) HG2 PRO 129 - QE MET 113 far 0 90 0 - 9.2-10.1 HB3 PRO 57 - QE MET 113 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3725 from aliabs.peaks (2.27, 2.00, 15.64 ppm; 2.88 A): 2 out of 6 assignments used, quality = 0.99: * HB3 MET 113 + QE MET 113 OK 96 100 100 96 1.9-2.8 1.8/3724=72, 3704=46...(9) HG2 MET 113 + QE MET 113 OK 79 83 100 96 2.5-3.4 3.3=64, 3.0/3724=48...(12) HG2 GLU 131 - QE MET 113 far 0 100 0 - 8.4-10.7 HG2 GLU 120 - QE MET 113 far 0 96 0 - 8.9-10.9 HG3 PRO 129 - QE MET 113 far 0 99 0 - 9.2-9.9 HG3 GLU 120 - QE MET 113 far 0 87 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3726 from aliabs.peaks (2.25, 2.00, 15.64 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + QE MET 113 OK 99 100 100 99 2.5-3.4 3.3=76, 3.0/3724=54...(12) HB3 MET 113 + QE MET 113 OK 80 83 100 97 1.9-2.8 1.8/3724=78, 3704=41...(9) HG2 GLU 131 - QE MET 113 far 0 76 0 - 8.4-10.7 HG3 PRO 129 - QE MET 113 far 0 96 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3727 from aliabs.peaks (2.75, 2.00, 15.64 ppm; 3.38 A increased from 3.00 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + QE MET 113 OK 100 100 100 100 2.4-3.4 3.3=100 HE2 LYS 114 - QE MET 113 far 0 92 0 - 6.0-7.9 HB3 ASP 137 - QE MET 113 far 0 97 0 - 8.0-9.1 HB3 GLU 120 - QE MET 113 far 0 76 0 - 8.5-9.8 HB2 ASN 84 - QE MET 113 far 0 73 0 - 9.7-11.3 Violated in 2 structures by 0.00 A. Peak 3728 from aliabs.peaks (2.00, 2.00, 15.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 113 + QE MET 113 OK 100 100 - 100 Peak 3729 from aliabs.peaks (7.38, 2.00, 15.64 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + QE MET 113 OK 100 100 100 100 4.0-4.9 7398/3724=100...(17) Violated in 0 structures by 0.00 A. Peak 3730 from aliabs.peaks (7.38, 4.00, 58.65 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 77 + HA GLU 75 OK 21 22 100 98 3.6-4.1 8622/2.9=77, 6820/3.6=62...(6) H GLY 77 - HA LEU 69 far 0 42 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3731 from aliabs.peaks (4.00, 4.00, 58.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LYS 114 + HA LYS 114 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 65 65 - 100 HA LEU 69 + HA LEU 69 OK 65 65 - 100 HA GLU 75 + HA GLU 75 OK 26 26 - 100 Peak 3732 from aliabs.peaks (1.65, 4.00, 58.65 ppm; 3.36 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 68 - HA LEU 69 far 0 48 0 - 4.1-4.3 HB VAL 71 - HA LEU 69 far 0 57 0 - 5.0-5.1 HB2 LEU 95 - HA LEU 69 far 0 57 0 - 5.8-6.1 HG2 ARG 124 - HA GLU 75 far 0 36 0 - 6.9-8.3 HB VAL 71 - HA GLU 75 far 0 30 0 - 7.7-8.0 HG2 ARG 124 - HA GLU 122 far 0 71 0 - 8.6-9.5 HB3 LEU 64 - HA LEU 69 far 0 46 0 - 8.6-9.0 HG13 ILE 136 - HA LYS 114 far 0 90 0 - 8.9-10.8 HB2 LEU 87 - HA LEU 69 far 0 32 0 - 9.0-12.3 HB2 PRO 57 - HA LYS 114 far 0 99 0 - 9.8-11.4 HG2 ARG 124 - HA LEU 69 far 0 67 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3733 from aliabs.peaks (1.45, 4.00, 58.65 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-2.6 3.0=100 HG12 ILE 91 - HA LEU 69 far 0 57 0 - 5.9-6.2 HB3 LYS 123 - HA GLU 122 far 0 72 0 - 6.3-6.6 HB2 LYS 76 - HA GLU 75 far 0 24 0 - 6.6-6.6 HB3 LEU 66 - HA LEU 69 far 0 60 0 - 7.0-7.4 HG LEU 126 - HA GLU 75 far 0 34 0 - 7.7-8.2 HG LEU 126 - HA GLU 122 far 0 68 0 - 8.3-9.5 HB2 LYS 76 - HA LEU 69 far 0 46 0 - 9.5-10.2 HG12 ILE 91 - HA GLU 75 far 0 30 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 3734 from aliabs.peaks (0.45, 4.00, 58.65 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.4-3.6 3.6=100 QG2 VAL 82 - HA LEU 69 far 0 63 0 - 5.9-6.2 QG2 VAL 82 - HA GLU 75 far 0 33 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 3735 from aliabs.peaks (1.05, 4.00, 58.65 ppm; 3.43 A): 1 out of 9 assignments used, quality = 1.00: * HG3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-3.0 3777=100, 2.9/3737=47...(21) QG2 THR 110 - HA LYS 114 far 0 97 0 - 4.7-5.8 HG13 ILE 91 - HA LEU 69 far 0 63 0 - 4.9-5.2 QG2 VAL 53 - HA LYS 114 far 0 68 0 - 5.4-8.3 QD2 LEU 116 - HA LEU 69 far 0 49 0 - 6.2-6.6 HB2 LEU 116 - HA LEU 69 far 0 68 0 - 6.4-7.4 QD2 LEU 116 - HA LYS 114 far 0 83 0 - 6.7-8.0 HB2 LEU 116 - HA LYS 114 far 0 100 0 - 7.2-8.0 HG13 ILE 91 - HA GLU 75 far 0 33 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 3736 from aliabs.peaks (1.42, 4.00, 58.65 ppm; 4.97 A increased from 3.98 A): 1 out of 7 assignments used, quality = 1.00: * HD2 LYS 114 + HA LYS 114 OK 100 100 100 100 4.2-5.0 4.8=100 HG12 ILE 91 - HA LEU 69 far 0 57 0 - 5.9-6.2 HB3 LYS 123 - HA GLU 122 far 0 40 0 - 6.3-6.6 HG LEU 116 - HA LEU 69 far 0 48 0 - 6.4-7.2 HG2 ARG 49 - HA LYS 114 far 0 63 0 - 6.9-9.6 HG LEU 116 - HA LYS 114 far 0 81 0 - 6.9-7.8 HG12 ILE 91 - HA GLU 75 far 0 30 0 - 10.0-10.2 Violated in 1 structures by 0.00 A. Peak 3737 from aliabs.peaks (1.49, 4.00, 58.65 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.30: * HD3 LYS 114 + HA LYS 114 OK 30 100 30 100 4.1-5.0 2.9/3777=69, 4.8=52...(29) HB2 LYS 123 - HA GLU 122 far 0 47 0 - 6.0-6.3 HB2 LYS 76 - HA GLU 75 far 0 29 0 - 6.6-6.6 HB3 LEU 66 - HA LEU 69 far 0 41 0 - 7.0-7.4 HG LEU 126 - HA GLU 122 far 0 36 0 - 8.3-9.5 HB3 LEU 29 - HA LEU 69 far 0 65 0 - 8.5-9.8 HG3 PRO 57 - HA LEU 69 far 0 35 0 - 9.4-9.7 HG3 PRO 57 - HA LYS 114 far 0 63 0 - 9.4-10.8 HB2 LYS 76 - HA LEU 69 far 0 55 0 - 9.5-10.2 Violated in 20 structures by 0.77 A. Peak 3738 from aliabs.peaks (2.76, 4.00, 58.65 ppm; 4.88 A increased from 4.11 A): 1 out of 11 assignments used, quality = 1.00: * HE2 LYS 114 + HA LYS 114 OK 100 100 100 100 3.9-4.9 3.0/3737=83, 1.8/3821=83...(19) HG3 MET 113 - HA LYS 114 far 9 92 10 - 3.6-6.6 HE3 LYS 76 - HA GLU 75 far 0 36 0 - 6.9-8.1 HE2 LYS 76 - HA GLU 75 far 0 35 0 - 6.9-8.0 HE3 LYS 76 - HA LEU 69 far 0 68 0 - 7.6-10.6 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 7.8-9.5 HB3 TYR 119 - HA GLU 122 far 0 56 0 - 7.8-8.1 HB3 TYR 119 - HA LYS 114 far 0 87 0 - 7.9-9.8 HE2 LYS 76 - HA LEU 69 far 0 65 0 - 8.0-10.3 HG3 GLN 111 - HA LEU 69 far 0 48 0 - 9.7-11.1 HG3 MET 113 - HA LEU 69 far 0 57 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3739 from aliabs.peaks (2.82, 4.00, 58.65 ppm; 4.64 A increased from 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.2-4.7 3821=93, 3.0/3737=78...(27) HB3 ASN 54 - HA LYS 114 far 0 71 0 - 8.8-12.9 HB2 ASN 128 - HA GLU 122 far 0 59 0 - 9.2-11.2 Violated in 3 structures by 0.00 A. Peak 3740 from aliabs.peaks (8.12, 4.00, 58.65 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA LYS 114 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3741 from aliabs.peaks (4.66, 1.65, 33.25 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HB2 LYS 114 OK 100 100 100 100 2.5-3.5 3614=100, 3615/1.8=91...(14) Violated in 0 structures by 0.00 A. Peak 3743 from aliabs.peaks (4.00, 1.65, 33.25 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 3744 from aliabs.peaks (1.65, 1.65, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 114 + HB2 LYS 114 OK 100 100 - 100 Peak 3745 from aliabs.peaks (1.45, 1.65, 33.25 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HB2 LYS 114 far 0 95 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 3746 from aliabs.peaks (0.45, 1.65, 33.25 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3747 from aliabs.peaks (1.05, 1.65, 33.25 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 QG2 THR 110 + HB2 LYS 114 OK 50 97 55 94 3.7-4.9 9290/3748=44...(12) QG2 VAL 53 - HB2 LYS 114 far 0 68 0 - 4.6-7.2 QD2 LEU 116 - HB2 LYS 114 far 0 83 0 - 6.5-7.4 HB2 LEU 116 - HB2 LYS 114 far 0 100 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 3748 from aliabs.peaks (1.42, 1.65, 33.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.6-3.7 3.6=100 HG LEU 116 - HB2 LYS 114 far 0 81 0 - 5.9-7.1 HG2 ARG 49 - HB2 LYS 114 far 0 63 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3749 from aliabs.peaks (1.49, 1.65, 33.25 ppm; 4.06 A increased from 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.0-4.1 3.6=100 HG3 PRO 57 - HB2 LYS 114 far 0 63 0 - 6.4-8.3 HB3 LEU 66 - HB2 LYS 114 far 0 71 0 - 8.3-9.8 Violated in 2 structures by 0.00 A. Peak 3750 from aliabs.peaks (2.76, 1.65, 33.25 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.0-4.2 4.9=100 HG3 GLN 111 + HB2 LYS 114 OK 80 81 100 99 4.8-7.0 3.9/3741=96...(4) HG3 MET 113 + HB2 LYS 114 OK 68 92 75 98 4.4-7.6 7387/9313=77...(9) HB2 ASN 54 - HB2 LYS 114 far 0 85 0 - 9.4-12.8 HB3 TYR 119 - HB2 LYS 114 far 0 87 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3751 from aliabs.peaks (2.82, 1.65, 33.25 ppm; 5.80 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.9-3.6 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 0 71 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 3752 from aliabs.peaks (8.12, 1.65, 33.25 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 LYS 114 OK 100 100 100 100 2.4-3.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 3753 from aliabs.peaks (4.66, 1.45, 33.25 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.95: * HA GLN 111 + HB3 LYS 114 OK 95 100 95 100 4.0-5.2 3615=100, 3741/1.8=81...(13) Violated in 4 structures by 0.05 A. Peak 3755 from aliabs.peaks (4.00, 1.45, 33.25 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-2.6 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 3756 from aliabs.peaks (1.65, 1.45, 33.25 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 57 - HB3 LYS 114 far 0 99 0 - 7.9-10.3 HB3 LEU 64 - HB3 LYS 114 far 0 78 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3757 from aliabs.peaks (1.45, 1.45, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HB3 LYS 114 OK 100 100 - 100 Peak 3758 from aliabs.peaks (0.45, 1.45, 33.25 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3759 from aliabs.peaks (1.05, 1.45, 33.25 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 QG2 VAL 53 - HB3 LYS 114 poor 12 68 30 56 4.1-7.3 8236/10260=24...(8) QG2 THR 110 - HB3 LYS 114 far 0 97 0 - 4.5-5.8 QD2 LEU 116 - HB3 LYS 114 far 0 83 0 - 7.1-8.1 HB2 LEU 116 - HB3 LYS 114 far 0 100 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 3760 from aliabs.peaks (1.42, 1.45, 33.25 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.5-3.7 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 81 0 - 7.4-8.3 HG2 ARG 49 - HB3 LYS 114 far 0 63 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 3761 from aliabs.peaks (1.49, 1.45, 33.25 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.9-3.8 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 0 63 0 - 7.7-9.9 HB3 LEU 66 - HB3 LYS 114 far 0 71 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3763 from aliabs.peaks (2.82, 1.45, 33.25 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-2.7 4.9=100 HB3 ASN 54 - HB3 LYS 114 far 0 71 0 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 3764 from aliabs.peaks (8.12, 1.45, 33.25 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB3 LYS 114 OK 100 100 100 100 3.3-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 3766 from aliabs.peaks (4.00, 0.45, 24.49 ppm; 4.60 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.4-3.6 3.6=100 HA GLU 81 + QG2 VAL 82 OK 49 49 100 100 5.1-5.1 3.6/6896=80, 2.9/8776=60...(22) HA MET 113 - HG2 LYS 114 far 10 100 10 - 5.0-6.3 HA LEU 69 - QG2 VAL 82 far 0 87 0 - 5.9-6.2 HA GLU 75 - QG2 VAL 82 far 0 71 0 - 6.5-6.7 HB3 SER 127 - QG2 VAL 82 far 0 90 0 - 7.9-8.6 HA MET 113 - QG2 VAL 82 far 0 90 0 - 8.6-9.4 HB THR 107 - HG2 LYS 114 far 0 63 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 3767 from aliabs.peaks (1.65, 0.45, 24.49 ppm; 3.61 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 HB2 LEU 87 - QG2 VAL 82 poor 12 46 25 - 2.0-5.1 HG2 ARG 89 - QG2 VAL 82 far 0 79 0 - 6.5-8.6 HB2 PRO 57 - HG2 LYS 114 far 0 99 0 - 6.9-10.1 HB VAL 71 - QG2 VAL 82 far 0 79 0 - 8.0-8.2 HG13 ILE 136 - HG2 LYS 114 far 0 90 0 - 8.0-9.5 HG2 ARG 124 - QG2 VAL 82 far 0 90 0 - 8.1-9.1 HB2 MET 68 - QG2 VAL 82 far 0 67 0 - 8.7-8.9 HB3 LEU 64 - HG2 LYS 114 far 0 78 0 - 9.2-11.9 HG13 ILE 136 - QG2 VAL 82 far 0 77 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3768 from aliabs.peaks (1.45, 0.45, 24.49 ppm; 3.88 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 HG12 ILE 91 + QG2 VAL 82 OK 79 79 100 100 3.1-3.5 2.1/8813=75...(26) HB2 LYS 76 + QG2 VAL 82 OK 65 65 100 100 2.5-3.1 1.8/8801=76...(22) HG3 LYS 86 - QG2 VAL 82 far 0 85 0 - 7.3-7.7 HG LEU 126 - QG2 VAL 82 far 0 86 0 - 8.1-8.7 HB3 LEU 66 - HG2 LYS 114 far 0 95 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3769 from aliabs.peaks (0.45, 0.45, 24.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 114 + HG2 LYS 114 OK 100 100 - 100 QG2 VAL 82 + QG2 VAL 82 OK 85 85 - 100 Peak 3770 from aliabs.peaks (1.05, 0.45, 24.49 ppm; 3.07 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 91 + QG2 VAL 82 OK 85 85 100 100 2.5-2.8 2.1/8813=51...(25) QG2 THR 110 + HG2 LYS 114 OK 75 97 95 81 2.2-3.7 9290/2.9=34...(10) QG2 VAL 53 - HG2 LYS 114 far 0 68 0 - 6.2-9.1 QD2 LEU 116 - HG2 LYS 114 far 0 83 0 - 7.5-9.1 HB2 LEU 116 - HG2 LYS 114 far 0 100 0 - 7.7-9.3 HB2 LEU 116 - QG2 VAL 82 far 0 91 0 - 7.7-8.3 QD2 LEU 116 - QG2 VAL 82 far 0 69 0 - 8.6-9.0 QG2 THR 110 - QG2 VAL 82 far 0 85 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3771 from aliabs.peaks (1.42, 0.45, 24.49 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HG12 ILE 91 + QG2 VAL 82 OK 79 79 100 100 3.1-3.5 2.1/8813=63...(26) HG LEU 116 - HG2 LYS 114 far 0 81 0 - 7.3-8.8 HG LEU 116 - QG2 VAL 82 far 0 67 0 - 9.2-9.9 HG2 ARG 49 - HG2 LYS 114 far 0 63 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3772 from aliabs.peaks (1.49, 0.45, 24.49 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 LYS 76 + QG2 VAL 82 OK 77 77 100 100 2.5-3.1 1.8/8801=67, 3.0/8800=44...(23) HG3 PRO 57 - HG2 LYS 114 far 0 63 0 - 6.9-10.1 HG3 LYS 86 - QG2 VAL 82 far 0 51 0 - 7.3-7.7 HG LEU 126 - QG2 VAL 82 far 0 49 0 - 8.1-8.7 HB3 LEU 66 - HG2 LYS 114 far 0 71 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3773 from aliabs.peaks (2.76, 0.45, 24.49 ppm; 4.38 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.7-4.1 3.7=100 HE2 LYS 76 + QG2 VAL 82 OK 75 88 85 100 4.1-5.4 3.9/11568=59...(19) HE3 LYS 76 + QG2 VAL 82 OK 63 90 70 100 4.0-5.6 3.9/11568=59...(19) HG3 MET 113 - HG2 LYS 114 far 9 92 10 - 2.6-7.3 HG3 GLN 111 - HG2 LYS 114 far 0 81 0 - 5.0-8.0 HB3 ASN 84 - QG2 VAL 82 far 0 49 0 - 6.2-7.9 HG3 MET 113 - QG2 VAL 82 far 0 79 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 3774 from aliabs.peaks (2.82, 0.45, 24.49 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 ASN 84 - QG2 VAL 82 far 0 54 0 - 6.2-7.9 HB3 ASN 54 - HG2 LYS 114 far 0 71 0 - 9.0-13.2 HB2 ASN 139 - QG2 VAL 82 far 0 87 0 - 9.8-10.1 HB3 ASN 139 - QG2 VAL 82 far 0 77 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 3777 from aliabs.peaks (4.00, 1.05, 24.49 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 3.6=100 HA MET 113 - HG3 LYS 114 far 0 100 0 - 5.2-7.2 Violated in 0 structures by 0.00 A. Peak 3778 from aliabs.peaks (1.65, 1.05, 24.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.8-3.0 2.9=100 HG13 ILE 136 - HG3 LYS 114 far 0 90 0 - 7.9-10.7 HB2 PRO 57 - HG3 LYS 114 far 0 99 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3779 from aliabs.peaks (1.45, 1.05, 24.49 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3780 from aliabs.peaks (0.45, 1.05, 24.49 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3781 from aliabs.peaks (1.05, 1.05, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 114 + HG3 LYS 114 OK 100 100 - 100 Peak 3782 from aliabs.peaks (1.42, 1.05, 24.49 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 116 - HG3 LYS 114 far 0 81 0 - 8.3-9.5 HG2 ARG 49 - HG3 LYS 114 far 0 63 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3783 from aliabs.peaks (1.49, 1.05, 24.49 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 63 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3784 from aliabs.peaks (2.76, 1.05, 24.49 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.5-3.7 3.7=100 HG3 MET 113 - HG3 LYS 114 far 9 92 10 - 2.8-7.9 HG3 GLN 111 - HG3 LYS 114 far 0 81 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 3785 from aliabs.peaks (2.82, 1.05, 24.49 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.5-3.6 3.7=100 HB3 ASN 54 - HG3 LYS 114 far 0 71 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3788 from aliabs.peaks (4.00, 1.42, 29.04 ppm; 4.81 A increased from 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 4.2-5.0 4.8=100 HA MET 113 - HD2 LYS 114 far 0 100 0 - 6.6-8.5 HB THR 107 - HD2 LYS 114 far 0 63 0 - 8.9-11.9 Violated in 3 structures by 0.02 A. Peak 3789 from aliabs.peaks (1.65, 1.42, 29.04 ppm; 3.59 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.6-3.7 3.6=100 HB2 PRO 57 - HD2 LYS 114 far 0 99 0 - 6.2-9.2 HB3 LEU 64 - HD2 LYS 114 far 0 78 0 - 8.7-11.7 HG13 ILE 136 - HD2 LYS 114 far 0 90 0 - 8.8-11.6 Violated in 1 structures by 0.00 A. Peak 3790 from aliabs.peaks (1.45, 1.42, 29.04 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.5-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 3791 from aliabs.peaks (0.45, 1.42, 29.04 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3792 from aliabs.peaks (1.05, 1.42, 29.04 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 110 + HD2 LYS 114 OK 68 97 75 92 1.9-4.2 9290=55, 10638/1.8=49...(11) QG2 VAL 53 - HD2 LYS 114 far 0 68 0 - 5.5-9.4 QD2 LEU 116 - HD2 LYS 114 far 0 83 0 - 8.6-9.9 HB2 LEU 116 - HD2 LYS 114 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3793 from aliabs.peaks (1.42, 1.42, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 114 + HD2 LYS 114 OK 100 100 - 100 Peak 3794 from aliabs.peaks (1.49, 1.42, 29.04 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - HD2 LYS 114 far 0 63 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 3795 from aliabs.peaks (2.76, 1.42, 29.04 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 - HD2 LYS 114 far 0 81 0 - 4.6-7.8 HG3 MET 113 - HD2 LYS 114 far 0 92 0 - 5.2-9.6 HB2 ASN 54 - HD2 LYS 114 far 0 85 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3796 from aliabs.peaks (2.82, 1.42, 29.04 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASN 54 - HD2 LYS 114 far 0 71 0 - 7.9-12.6 Violated in 0 structures by 0.00 A. Peak 3799 from aliabs.peaks (4.00, 1.49, 29.04 ppm; 5.04 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD3 LYS 114 OK 100 100 100 100 4.1-5.0 4.8=100 HA MET 113 - HD3 LYS 114 far 0 100 0 - 7.2-8.3 HB THR 107 - HD3 LYS 114 far 0 63 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3800 from aliabs.peaks (1.65, 1.49, 29.04 ppm; 4.23 A increased from 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.0-4.1 3.6=100 HB2 PRO 57 - HD3 LYS 114 far 0 99 0 - 7.3-9.8 HG13 ILE 136 - HD3 LYS 114 far 0 90 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3801 from aliabs.peaks (1.45, 1.49, 29.04 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.9-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 3802 from aliabs.peaks (0.45, 1.49, 29.04 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3803 from aliabs.peaks (1.05, 1.49, 29.04 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-2.9 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 92 97 100 94 1.9-3.6 10638=58, 9290/1.8=53...(11) QG2 VAL 53 - HD3 LYS 114 far 0 68 0 - 6.7-9.6 QD2 LEU 116 - HD3 LYS 114 far 0 83 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3804 from aliabs.peaks (1.42, 1.49, 29.04 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 - HD3 LYS 114 far 0 81 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3805 from aliabs.peaks (1.49, 1.49, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 114 + HD3 LYS 114 OK 100 100 - 100 Peak 3806 from aliabs.peaks (2.76, 1.49, 29.04 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 MET 113 - HD3 LYS 114 far 0 92 0 - 4.5-9.1 HG3 GLN 111 - HD3 LYS 114 far 0 81 0 - 5.2-8.2 HB2 ASN 54 - HD3 LYS 114 far 0 85 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 3807 from aliabs.peaks (2.82, 1.49, 29.04 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASN 54 - HD3 LYS 114 far 0 71 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 3809 from aliabs.peaks (7.38, 2.76, 41.80 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 114 + HE2 LYS 114 OK 100 100 100 100 3.6-5.8 7404/3811=100...(20) H ASP 41 + HB2 ASP 41 OK 92 92 100 100 2.4-3.6 3.8=100 H GLY 77 + HE3 LYS 76 OK 70 73 100 96 5.9-7.4 6820/7.4=47, 3.6/2247=46...(9) H GLY 77 + HE2 LYS 76 OK 62 68 95 96 6.9-7.5 6820/7.4=47, 3.6/2247=46...(9) Violated in 0 structures by 0.00 A. Peak 3810 from aliabs.peaks (4.00, 2.76, 41.80 ppm; 4.79 A increased from 4.26 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 3.9-4.9 3738=95, 3739/1.8=83...(19) HA GLU 37 + HB2 ASP 41 OK 36 59 95 64 3.7-5.7 6289/3.8=35, 4.9/796=31...(5) HA GLU 75 - HE3 LYS 76 far 0 84 0 - 6.9-8.1 HA GLU 75 - HE2 LYS 76 far 0 79 0 - 6.9-8.0 HA MET 113 - HE2 LYS 114 far 0 100 0 - 7.0-8.7 HA LEU 69 - HE3 LYS 76 far 0 98 0 - 7.6-10.6 HA LEU 69 - HE2 LYS 76 far 0 94 0 - 8.0-10.3 HB THR 107 - HE2 LYS 114 far 0 63 0 - 8.6-13.5 HA GLU 81 - HE3 LYS 76 far 0 60 0 - 8.7-11.0 HA GLU 81 - HE2 LYS 76 far 0 55 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3811 from aliabs.peaks (1.65, 2.76, 41.80 ppm; 4.01 A increased from 3.77 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.0-4.2 3822/1.8=70, 3748/3.0=69...(20) HB2 LEU 87 + HE3 LYS 76 OK 35 57 65 96 3.5-6.1 3.2/8894=28, ~8665=27...(26) HB2 LEU 87 + HE2 LYS 76 OK 20 52 40 96 3.6-6.2 3.2/8894=29, ~8665=27...(26) HG2 ARG 89 - HE2 LYS 76 far 0 86 0 - 5.5-9.0 HG2 ARG 89 - HE3 LYS 76 far 0 91 0 - 5.6-8.8 HB2 PRO 57 - HE2 LYS 114 far 0 99 0 - 6.2-10.5 HB VAL 71 - HE3 LYS 76 far 0 91 0 - 8.0-11.0 HD2 LYS 48 - HB2 ASP 41 far 0 82 0 - 8.2-11.9 HD3 LYS 48 - HB2 ASP 41 far 0 68 0 - 8.3-10.4 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 8.3-10.6 HB3 LEU 64 - HE2 LYS 114 far 0 78 0 - 8.6-12.7 HB2 MET 68 - HE3 LYS 76 far 0 80 0 - 8.6-12.1 HB2 MET 68 - HE2 LYS 76 far 0 75 0 - 8.8-11.3 HD3 LYS 93 - HE2 LYS 76 far 0 88 0 - 9.5-10.8 HD3 LYS 93 - HE3 LYS 76 far 0 93 0 - 9.7-12.2 HG13 ILE 136 - HE2 LYS 114 far 0 90 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3813 from aliabs.peaks (0.45, 2.76, 41.80 ppm; 4.08 A increased from 3.43 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.7-4.1 3.7=100 QG2 VAL 82 + HE2 LYS 76 OK 69 93 75 100 4.1-5.4 11568/3.9=55...(19) QG2 VAL 82 + HE3 LYS 76 OK 53 97 55 100 4.0-5.6 11568/3.9=55...(19) Violated in 0 structures by 0.00 A. Peak 3814 from aliabs.peaks (1.05, 2.76, 41.80 ppm; 3.91 A increased from 3.29 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.5-3.7 3.7=100 QG2 THR 110 + HE2 LYS 114 OK 56 97 60 96 2.5-5.8 9290/3.0=56...(17) QG2 VAL 53 - HE2 LYS 114 far 0 68 0 - 5.0-7.8 HG13 ILE 91 - HE3 LYS 76 far 0 97 0 - 5.1-7.3 HG13 ILE 91 - HE2 LYS 76 far 0 93 0 - 5.5-7.2 QD2 LEU 116 - HB2 ASP 41 far 0 73 0 - 7.4-9.2 QD2 LEU 116 - HE2 LYS 114 far 0 83 0 - 7.6-10.0 QG2 VAL 53 - HB2 ASP 41 far 0 59 0 - 8.3-10.8 HB2 LEU 116 - HE2 LYS 114 far 0 100 0 - 8.4-11.1 HG2 ARG 35 - HB2 ASP 41 far 0 94 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 3815 from aliabs.peaks (1.42, 2.76, 41.80 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: * HD2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HE3 LYS 76 far 0 91 0 - 4.2-6.5 HG12 ILE 91 - HE2 LYS 76 far 0 86 0 - 4.5-6.2 HG2 LYS 36 - HB2 ASP 41 far 0 68 0 - 6.7-9.9 HG LEU 116 - HE2 LYS 114 far 0 81 0 - 7.6-10.4 HG3 LYS 93 - HE2 LYS 76 far 0 93 0 - 8.3-9.3 HG3 LYS 93 - HE3 LYS 76 far 0 97 0 - 8.8-10.8 HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 9.0-11.3 HG2 ARG 49 - HE2 LYS 114 far 0 63 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3816 from aliabs.peaks (1.49, 2.76, 41.80 ppm; 3.86 A): 3 out of 9 assignments used, quality = 1.00: * HD3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 + HE2 LYS 76 OK 68 85 80 100 3.3-4.5 5.1=44, ~2296=27...(39) HB2 LYS 76 + HE3 LYS 76 OK 63 90 70 100 2.3-4.8 5.1=44, 3.0/2332=27...(39) HG3 PRO 57 - HE2 LYS 114 far 0 63 0 - 6.5-10.4 HG3 LYS 86 - HE3 LYS 76 far 0 62 0 - 9.4-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 66 0 - 9.5-11.6 HB3 LEU 66 - HE2 LYS 114 far 0 71 0 - 9.7-12.5 HB3 LEU 66 - HB2 ASP 41 far 0 61 0 - 9.7-11.4 HG3 LYS 86 - HE2 LYS 76 far 0 58 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3817 from aliabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 95 95 - 100 HB2 ASP 41 + HB2 ASP 41 OK 90 90 - 100 Peak 3818 from aliabs.peaks (2.82, 2.76, 41.80 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 + HB2 ASP 41 OK 71 71 100 100 1.8-1.8 1.8=100 HB2 ASP 40 - HB2 ASP 41 far 0 91 0 - 5.5-7.1 HB3 ASN 54 - HE2 LYS 114 far 0 71 0 - 5.6-11.7 Violated in 0 structures by 0.00 A. Peak 3820 from aliabs.peaks (7.38, 2.82, 41.80 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HE3 LYS 114 OK 100 100 100 100 4.3-5.0 7404/3822=78...(18) Violated in 2 structures by 0.01 A. Peak 3821 from aliabs.peaks (4.00, 2.82, 41.80 ppm; 4.78 A increased from 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-4.7 3739=100, 3737/3.0=82...(27) HA MET 113 - HE3 LYS 114 far 0 100 0 - 6.9-8.3 HB THR 107 - HE3 LYS 114 far 0 63 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3822 from aliabs.peaks (1.65, 2.82, 41.80 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-3.6 3748/3826=77...(22) HB2 PRO 57 - HE3 LYS 114 far 0 99 0 - 6.2-10.9 HB3 LEU 64 - HE3 LYS 114 far 0 78 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 3824 from aliabs.peaks (0.45, 2.82, 41.80 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.9-3.7 3.7=97, 2.9/3826=71...(17) Violated in 2 structures by 0.01 A. Peak 3825 from aliabs.peaks (1.05, 2.82, 41.80 ppm; 3.64 A increased from 3.43 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.5-3.6 3.7=97, 1.8/3824=73...(16) QG2 THR 110 + HE3 LYS 114 OK 36 97 40 92 3.5-5.8 9290/3826=50...(12) QG2 VAL 53 - HE3 LYS 114 far 0 68 0 - 4.3-7.3 QD2 LEU 116 - HE3 LYS 114 far 0 83 0 - 7.6-9.5 HB2 LEU 116 - HE3 LYS 114 far 0 100 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3826 from aliabs.peaks (1.42, 2.82, 41.80 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 116 - HE3 LYS 114 far 0 81 0 - 7.7-9.6 HG2 ARG 49 - HE3 LYS 114 far 0 63 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 3827 from aliabs.peaks (1.49, 2.82, 41.80 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 57 - HE3 LYS 114 far 0 63 0 - 6.3-10.7 HB3 LEU 66 - HE3 LYS 114 far 0 71 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3828 from aliabs.peaks (2.76, 2.82, 41.80 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 111 - HE3 LYS 114 far 0 81 0 - 4.8-8.8 HG3 MET 113 - HE3 LYS 114 far 0 92 0 - 6.0-9.7 HB2 ASN 54 - HE3 LYS 114 far 0 85 0 - 7.6-12.5 Violated in 0 structures by 0.00 A. Peak 3829 from aliabs.peaks (2.82, 2.82, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 114 + HE3 LYS 114 OK 100 100 - 100 Peak 3831 from aliabs.peaks (8.12, 4.53, 60.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA TYR 115 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3832 from aliabs.peaks (4.53, 4.53, 60.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HA TYR 115 OK 100 100 - 100 Peak 3833 from aliabs.peaks (2.95, 4.53, 60.60 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 TYR 119 - HA TYR 115 far 0 93 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 3834 from aliabs.peaks (2.69, 4.53, 60.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + HA TYR 115 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 PHE 43 - HA TYR 115 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3835 from aliabs.peaks (7.31, 4.53, 60.60 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.3 3.7=100 H PHE 67 - HA TYR 115 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3839 from aliabs.peaks (8.12, 2.95, 41.12 ppm; 6.37 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3840 from aliabs.peaks (4.53, 2.95, 41.12 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3841 from aliabs.peaks (2.95, 2.95, 41.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HB2 TYR 115 OK 100 100 - 100 Peak 3842 from aliabs.peaks (2.69, 2.95, 41.12 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + HB2 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 43 - HB2 TYR 115 far 0 100 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3843 from aliabs.peaks (7.31, 2.95, 41.12 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB2 TYR 115 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3848 from aliabs.peaks (4.53, 2.69, 41.12 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3849 from aliabs.peaks (2.95, 2.69, 41.12 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 115 + HB3 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 119 - HB3 TYR 115 far 0 93 0 - 7.7-8.3 HB3 PHE 67 - HB3 TYR 115 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3850 from aliabs.peaks (2.69, 2.69, 41.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 115 + HB3 TYR 115 OK 100 100 - 100 Peak 3851 from aliabs.peaks (7.31, 2.69, 41.12 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 H PHE 67 - HB3 TYR 115 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 3855 from aliabs.peaks (4.72, 4.72, 54.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HA LEU 116 OK 100 100 - 100 HA ARG 55 + HA ARG 55 OK 75 75 - 100 Peak 3856 from aliabs.peaks (1.05, 4.72, 54.64 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 116 + HA LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 116 + HA LEU 116 OK 81 81 100 100 2.0-2.3 3.9=100 QG2 VAL 53 + HA ARG 55 OK 46 48 100 96 6.1-6.9 ~10618=86, ~8239=50...(4) QG2 VAL 53 - HA LEU 116 lone 7 65 100 11 6.1-7.1 9862/3857=9 HG3 LYS 114 - HA LEU 116 far 0 100 0 - 9.1-9.7 QG2 THR 110 - HA LEU 116 far 0 97 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3859 from aliabs.peaks (1.01, 4.72, 54.64 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 116 + HA LEU 116 OK 100 100 100 100 3.8-4.0 4.0=100 QD2 LEU 69 + HA LEU 116 OK 80 93 100 86 6.1-6.7 2046/3.6=40, 3867/3.0=36...(7) QD2 LEU 116 + HA LEU 116 OK 63 63 100 100 2.0-2.3 3.9=100 QG2 VAL 53 + HA ARG 55 OK 56 59 100 95 6.1-6.9 ~10618=86, ~8239=50, ~8249=35 QG2 VAL 53 - HA LEU 116 lone 10 78 100 13 6.1-7.1 9862/3857=11 QD1 LEU 29 - HA LEU 116 far 0 63 0 - 8.7-9.9 HB2 LEU 39 - HA LEU 116 far 0 68 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3860 from aliabs.peaks (1.03, 4.72, 54.64 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: * QD2 LEU 116 + HA LEU 116 OK 100 100 100 100 2.0-2.3 3.9=100 HB2 LEU 116 + HA LEU 116 OK 81 81 100 100 3.0-3.0 3.0=100 QG2 VAL 53 + HA ARG 55 OK 79 82 100 96 6.1-6.9 ~10618=86, ~8239=50...(4) QD2 LEU 69 + HA LEU 116 OK 78 93 100 84 6.1-6.7 2046/3.6=40, ~3866=26...(7) QD1 LEU 116 + HA LEU 116 OK 63 63 100 100 3.8-4.0 4.0=100 QG2 VAL 53 - HA LEU 116 lone 16 99 100 16 6.1-7.1 9862/3857=14 HG3 LYS 114 - HA LEU 116 far 0 83 0 - 9.1-9.7 QG2 THR 110 - HA LEU 116 far 0 97 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3863 from aliabs.peaks (4.72, 1.05, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HB2 LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3864 from aliabs.peaks (1.05, 1.05, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 116 + HB2 LEU 116 OK 100 100 - 100 Peak 3865 from aliabs.peaks (0.67, 1.05, 44.12 ppm; 5.15 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + HB2 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 66 + HB2 LEU 116 OK 46 92 50 100 5.3-6.9 ~9393=63, ~9393=63...(26) QD2 LEU 64 - HB2 LEU 116 far 0 85 0 - 5.8-7.0 QD2 LEU 39 - HB2 LEU 116 far 0 73 0 - 6.6-7.5 QD1 LEU 126 - HB2 LEU 116 far 0 71 0 - 7.1-8.1 QD1 ILE 83 - HB2 LEU 116 far 0 98 0 - 7.2-8.4 QD1 ILE 56 - HB2 LEU 116 far 0 73 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 3867 from aliabs.peaks (1.01, 1.05, 44.12 ppm; 4.46 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.1-2.4 3.1=100 QD2 LEU 69 + HB2 LEU 116 OK 93 93 100 99 3.8-5.1 ~10228=41, ~10296=41...(27) QD2 LEU 116 + HB2 LEU 116 OK 63 63 100 100 3.2-3.2 3.2=100 QG2 VAL 53 - HB2 LEU 116 far 0 78 0 - 7.2-8.5 QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 3868 from aliabs.peaks (1.03, 1.05, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: HB2 LEU 116 + HB2 LEU 116 OK 81 81 - 100 Reference assignment not found: QD2 LEU 116 - HB2 LEU 116 Peak 3870 from aliabs.peaks (8.38, 0.67, 44.12 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + HB3 LEU 116 OK 100 100 100 100 3.6-3.9 3.9=100 H TYR 117 + HB3 LEU 116 OK 73 73 100 100 4.0-4.5 4.5=100 H GLU 75 - HB3 LEU 116 far 0 68 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3871 from aliabs.peaks (4.72, 0.67, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 3872 from aliabs.peaks (1.05, 0.67, 44.12 ppm; 5.92 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 116 + HB3 LEU 116 OK 81 81 100 100 2.3-2.5 3.2=100 QG2 VAL 53 - HB3 LEU 116 far 0 65 0 - 7.4-8.4 HG13 ILE 91 - HB3 LEU 116 far 0 98 0 - 9.5-10.6 QG2 THR 110 - HB3 LEU 116 far 0 97 0 - 9.7-10.7 HG3 LYS 114 - HB3 LEU 116 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3873 from aliabs.peaks (0.67, 0.67, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 116 + HB3 LEU 116 OK 100 100 - 100 Peak 3875 from aliabs.peaks (1.01, 0.67, 44.12 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.2-2.6 3.1=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 5.0-5.8 ~10228=85, ~10296=84...(27) QD2 LEU 116 + HB3 LEU 116 OK 63 63 100 100 2.3-2.5 3.2=100 QG2 VAL 53 - HB3 LEU 116 far 0 78 0 - 7.4-8.4 QD1 LEU 29 - HB3 LEU 116 far 0 63 0 - 7.9-9.0 HB2 LEU 39 - HB3 LEU 116 far 0 68 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3876 from aliabs.peaks (1.03, 0.67, 44.12 ppm; 6.48 A): 4 out of 7 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-2.5 3.2=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 5.0-5.8 ~10228=80, ~10296=79...(27) HB2 LEU 116 + HB3 LEU 116 OK 81 81 100 100 1.8-1.8 1.8=100 QD1 LEU 116 + HB3 LEU 116 OK 63 63 100 100 2.2-2.6 3.1=100 QG2 VAL 53 - HB3 LEU 116 far 0 99 0 - 7.4-8.4 QG2 THR 110 - HB3 LEU 116 far 0 97 0 - 9.7-10.7 HG3 LYS 114 - HB3 LEU 116 far 0 83 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3877 from aliabs.peaks (8.40, 0.67, 44.12 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + HB3 LEU 116 OK 100 100 100 100 4.0-4.5 4.5=100 H LEU 116 + HB3 LEU 116 OK 73 73 100 100 3.6-3.9 3.9=100 H GLU 75 - HB3 LEU 116 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3880 from aliabs.peaks (1.05, 1.40, 26.69 ppm; 4.70 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.4-2.6 3.0=100 QD2 LEU 116 + HG LEU 116 OK 81 81 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 far 0 65 0 - 5.4-6.8 QG2 VAL 53 - HG2 ARG 49 far 0 59 0 - 6.6-7.3 QG2 THR 110 - HG LEU 116 far 0 97 0 - 7.8-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 74 0 - 8.0-9.7 HG3 LYS 114 - HG LEU 116 far 0 100 0 - 8.3-9.5 HG3 LYS 114 - HG2 ARG 49 far 0 96 0 - 9.0-12.0 HG13 ILE 91 - HG LEU 116 far 0 98 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3881 from aliabs.peaks (0.67, 1.40, 26.69 ppm; 4.33 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 116 + HG LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 92 92 100 100 3.2-4.9 ~9393=61, ~9393=59...(26) QD2 LEU 64 + HG LEU 116 OK 32 85 60 62 4.7-5.4 10624/3883=20...(8) QD2 LEU 39 - HG LEU 116 far 0 73 0 - 5.0-6.2 QD1 ILE 56 - HG LEU 116 far 0 73 0 - 6.3-9.1 QD1 ILE 83 - HG LEU 116 far 0 98 0 - 8.8-10.0 QD1 LEU 126 - HG LEU 116 far 0 71 0 - 8.9-9.9 QD2 LEU 66 - HG2 ARG 49 far 0 85 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 3882 from aliabs.peaks (1.40, 1.40, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 116 + HG LEU 116 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 94 94 - 100 Peak 3883 from aliabs.peaks (1.01, 1.40, 26.69 ppm; 3.83 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 93 93 100 99 3.3-4.1 ~10228=39, ~10296=38...(30) QD2 LEU 116 + HG LEU 116 OK 63 63 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 far 0 78 0 - 5.4-6.8 QG2 VAL 53 - HG2 ARG 49 far 0 71 0 - 6.6-7.3 QD1 LEU 29 - HG LEU 116 far 0 63 0 - 6.8-8.1 HB2 LEU 39 - HG LEU 116 far 0 68 0 - 7.8-10.2 QD2 LEU 116 - HG2 ARG 49 far 0 57 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 3884 from aliabs.peaks (1.03, 1.40, 26.69 ppm; 4.82 A): 4 out of 10 assignments used, quality = 1.00: * QD2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 93 93 100 100 3.3-4.1 ~10228=61, ~10296=60...(30) HB2 LEU 116 + HG LEU 116 OK 81 81 100 100 2.4-2.6 3.0=100 QD1 LEU 116 + HG LEU 116 OK 63 63 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 far 5 99 5 - 5.4-6.8 QG2 VAL 53 - HG2 ARG 49 far 0 95 0 - 6.6-7.3 QG2 THR 110 - HG LEU 116 far 0 97 0 - 7.8-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 96 0 - 8.0-9.7 HG3 LYS 114 - HG LEU 116 far 0 83 0 - 8.3-9.5 HG3 LYS 114 - HG2 ARG 49 far 0 76 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3886 from aliabs.peaks (8.38, 1.01, 27.97 ppm; 6.31 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.4-4.1 4.6=100 H TYR 117 + QD1 LEU 116 OK 72 73 100 99 4.6-5.7 7453/2.1=45, 4.5/7445=44...(11) H GLU 75 - QD1 LEU 116 far 0 68 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 3887 from aliabs.peaks (4.72, 1.01, 27.97 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.8-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 3888 from aliabs.peaks (1.05, 1.01, 27.97 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.4 3.1=100 QD2 LEU 116 + QD1 LEU 116 OK 81 81 100 100 1.9-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 0 65 0 - 5.9-6.9 HG13 ILE 91 - QD1 LEU 116 far 0 98 0 - 7.0-7.2 QG2 THR 110 - QD1 LEU 116 far 0 97 0 - 7.6-8.9 HG2 ARG 35 - QD1 LEU 116 far 0 100 0 - 7.7-11.0 HG3 LYS 114 - QD1 LEU 116 far 0 100 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 3889 from aliabs.peaks (0.67, 1.01, 27.97 ppm; 3.41 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.2-2.6 3.1=100 QD2 LEU 66 + QD1 LEU 116 OK 64 92 70 100 3.5-4.4 2.1/9393=69...(25) QD2 LEU 39 + QD1 LEU 116 OK 35 73 60 81 3.7-4.6 11497/10690=18...(16) QD2 LEU 64 - QD1 LEU 116 far 8 85 10 - 3.9-4.6 QD1 ILE 56 - QD1 LEU 116 far 0 73 0 - 5.8-8.0 QD1 LEU 126 - QD1 LEU 116 far 0 71 0 - 6.3-7.4 QD1 ILE 83 - QD1 LEU 116 far 0 98 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3890 from aliabs.peaks (1.40, 1.01, 27.97 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 + QD1 LEU 116 OK 82 83 100 99 2.2-2.9 3.2/10228=39...(33) HB3 LEU 39 - QD1 LEU 116 far 0 65 0 - 6.7-8.6 HB VAL 82 - QD1 LEU 116 far 0 96 0 - 7.9-8.5 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 8.3-11.1 HB2 ARG 109 - QD1 LEU 116 far 0 93 0 - 8.7-9.9 HD2 LYS 114 - QD1 LEU 116 far 0 81 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 3891 from aliabs.peaks (1.01, 1.01, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 116 + QD1 LEU 116 OK 100 100 - 100 Peak 3892 from aliabs.peaks (1.03, 1.01, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: QD1 LEU 116 + QD1 LEU 116 OK 63 63 - 100 Reference assignment not found: QD2 LEU 116 - QD1 LEU 116 Peak 3893 from aliabs.peaks (8.40, 1.01, 27.97 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.73: H LEU 116 + QD1 LEU 116 OK 73 73 100 100 3.4-4.1 4.6=100 ! H TYR 117 - QD1 LEU 116 far 15 100 15 - 4.6-5.7 H GLU 75 - QD1 LEU 116 far 0 100 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 3894 from aliabs.peaks (8.38, 1.03, 24.44 ppm; 5.85 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.6-3.5 5.0=100 H TYR 117 + QD2 LEU 116 OK 73 73 100 99 4.0-4.4 9386/9377=40...(16) H GLU 75 - QD2 LEU 116 far 0 68 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3895 from aliabs.peaks (4.72, 1.03, 24.44 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.0-2.3 3.9=100 HA THR 51 - QD2 LEU 116 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3896 from aliabs.peaks (1.05, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 116 + QD2 LEU 116 OK 81 81 - 100 Reference assignment not found: HB2 LEU 116 - QD2 LEU 116 Peak 3897 from aliabs.peaks (0.67, 1.03, 24.44 ppm; 3.34 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.3-2.5 3.2=100 QD2 LEU 66 + QD2 LEU 116 OK 78 92 85 100 2.4-4.0 3.1/11090=40...(36) QD2 LEU 39 + QD2 LEU 116 OK 63 73 100 86 3.2-3.8 8156/9392=26...(16) QD2 LEU 64 - QD2 LEU 116 far 0 85 0 - 5.0-5.8 QD1 ILE 56 - QD2 LEU 116 far 0 73 0 - 5.0-7.4 QD1 LEU 126 - QD2 LEU 116 far 0 71 0 - 7.5-8.1 QD1 ILE 83 - QD2 LEU 116 far 0 98 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3898 from aliabs.peaks (1.40, 1.03, 24.44 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 - QD2 LEU 116 far 0 83 0 - 4.4-5.0 HB3 LEU 39 - QD2 LEU 116 far 0 65 0 - 5.5-7.2 HG2 ARG 49 - QD2 LEU 116 far 0 99 0 - 8.0-9.7 HB2 ARG 35 - QD2 LEU 116 far 0 100 0 - 8.4-10.6 HD2 LYS 114 - QD2 LEU 116 far 0 81 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3899 from aliabs.peaks (1.01, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: QD2 LEU 116 + QD2 LEU 116 OK 63 63 - 100 Reference assignment not found: QD1 LEU 116 - QD2 LEU 116 Peak 3900 from aliabs.peaks (1.03, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 116 + QD2 LEU 116 OK 100 100 - 100 Peak 3901 from aliabs.peaks (8.40, 1.03, 24.44 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.99: * H TYR 117 + QD2 LEU 116 OK 98 100 100 98 4.0-4.4 9386/9377=41...(16) H LEU 116 + QD2 LEU 116 OK 73 73 100 100 2.6-3.5 5.0=79, 7444/2.1=55...(18) H GLU 75 - QD2 LEU 116 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3903 from aliabs.peaks (4.75, 4.75, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 117 + HA TYR 117 OK 100 100 - 100 Peak 3918 from aliabs.peaks (7.14, 3.21, 37.52 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.6-2.8 2.7=100 QE PHE 45 - HB3 TYR 117 far 0 68 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 3926 from aliabs.peaks (2.41, 3.85, 49.82 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 3.9-4.0 3.0=100 QE MET 46 + HD2 PRO 118 OK 98 99 100 99 3.7-4.7 10478/4.8=79...(9) HG2 MET 46 + HD2 PRO 118 OK 36 92 40 97 6.8-7.9 ~3974=33, ~3974=33...(16) Violated in 0 structures by 0.00 A. Peak 3927 from aliabs.peaks (2.11, 3.85, 49.82 ppm; 5.47 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 ARG 49 + HD2 PRO 118 OK 53 71 75 100 4.7-8.0 ~10983=71, ~11511=62...(19) HG2 GLU 122 - HD2 PRO 118 far 0 93 0 - 7.1-9.5 HB VAL 53 - HD2 PRO 118 far 0 78 0 - 8.6-11.1 HB2 PRO 129 - HD2 PRO 118 far 0 83 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3928 from aliabs.peaks (2.14, 3.85, 49.82 ppm; 5.88 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 53 - HD2 PRO 118 far 0 92 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 3929 from aliabs.peaks (3.85, 3.85, 49.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD2 PRO 118 OK 100 100 - 100 Peak 3930 from aliabs.peaks (4.09, 3.85, 49.82 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 53 - HD2 PRO 118 far 0 98 0 - 9.2-10.7 HA PRO 52 - HD2 PRO 118 far 0 93 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3935 from aliabs.peaks (2.11, 4.09, 49.82 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HD3 PRO 118 OK 64 71 90 100 4.0-8.1 ~10983=92, ~11511=85...(19) HG2 GLU 122 - HD3 PRO 118 far 0 93 0 - 7.4-9.7 HB2 PRO 129 - HD3 PRO 118 far 0 83 0 - 7.8-9.1 HB VAL 53 - HD3 PRO 118 far 0 78 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3936 from aliabs.peaks (2.14, 4.09, 49.82 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 53 - HD3 PRO 118 far 0 92 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3937 from aliabs.peaks (3.85, 4.09, 49.82 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3938 from aliabs.peaks (4.09, 4.09, 49.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HD3 PRO 118 OK 100 100 - 100 Peak 3940 from aliabs.peaks (4.30, 4.30, 66.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 118 + HA PRO 118 OK 100 100 - 100 Peak 3941 from aliabs.peaks (1.93, 4.30, 66.72 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 122 + HA PRO 118 OK 46 78 95 61 4.6-5.7 7463/3.6=29...(7) HB3 LEU 132 - HA PRO 118 far 0 99 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 3942 from aliabs.peaks (2.41, 4.30, 66.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 46 - HA PRO 118 far 0 99 0 - 6.8-7.9 HG2 MET 46 - HA PRO 118 far 0 92 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3943 from aliabs.peaks (2.11, 4.30, 66.72 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HD2 ARG 49 + HA PRO 118 OK 31 71 45 99 5.1-8.2 ~11511=58, ~10984=52...(15) HG2 GLU 122 - HA PRO 118 poor 19 93 20 - 5.0-6.8 HB2 PRO 129 - HA PRO 118 far 0 83 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 3944 from aliabs.peaks (2.14, 4.30, 66.72 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3948 from aliabs.peaks (4.30, 1.93, 30.04 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.4-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 59 0 - 5.3-7.1 HA ARG 49 - HB2 PRO 118 far 0 60 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3949 from aliabs.peaks (1.93, 1.93, 30.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 118 + HB2 PRO 118 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 99 99 - 100 Peak 3950 from aliabs.peaks (2.41, 1.93, 30.04 ppm; 5.52 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HB2 PRO 118 OK 49 99 55 90 5.7-6.9 10693/11511=51...(8) HG3 GLN 133 - HB2 ARG 140 far 0 99 0 - 7.5-9.1 HG2 MET 46 - HB2 PRO 118 far 0 92 0 - 7.7-9.5 HG2 GLN 133 - HB2 ARG 140 far 0 99 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3951 from aliabs.peaks (2.11, 1.93, 30.04 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB2 PRO 118 OK 58 71 85 97 2.8-5.5 1.8/11511=47, ~10983=34...(23) HG2 GLU 122 - HB2 PRO 118 far 14 93 15 - 3.6-7.1 HB2 PRO 129 - HB2 PRO 118 far 0 83 0 - 7.1-10.2 HB3 GLU 142 - HB2 ARG 140 far 0 95 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 3952 from aliabs.peaks (2.14, 1.93, 30.04 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLN 133 - HB2 ARG 140 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3954 from aliabs.peaks (4.09, 1.93, 30.04 ppm; 5.46 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 HB THR 110 - HB2 ARG 140 far 0 85 0 - 9.9-13.9 HA PRO 52 - HB2 PRO 118 far 0 93 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3956 from aliabs.peaks (4.30, 2.41, 30.04 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 49 - HB3 PRO 118 far 0 60 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 3957 from aliabs.peaks (1.93, 2.41, 30.04 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 122 - HB3 PRO 118 poor 18 78 30 75 4.4-6.3 10247/10301=33...(6) HB3 LEU 132 - HB3 PRO 118 far 0 99 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 3958 from aliabs.peaks (2.41, 2.41, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 118 + HB3 PRO 118 OK 100 100 - 100 Peak 3959 from aliabs.peaks (2.11, 2.41, 30.04 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB3 PRO 118 OK 67 71 95 100 2.8-6.4 ~11511=67, ~10983=62...(21) HG2 GLU 122 - HB3 PRO 118 poor 19 93 20 - 4.5-7.4 HB2 PRO 129 - HB3 PRO 118 far 0 83 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 3964 from aliabs.peaks (4.30, 2.11, 28.88 ppm; 5.34 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG2 PRO 118 far 0 60 0 - 7.3-8.8 HA THR 18 - HB3 GLN 25 far 0 52 0 - 9.4-15.4 HA LEU 95 - HB3 GLN 25 far 0 50 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3965 from aliabs.peaks (1.93, 2.11, 28.88 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 - HB3 GLN 25 far 7 71 10 - 4.5-19.0 HG2 PRO 12 - HB3 GLN 25 far 3 57 5 - 5.0-17.6 HB3 GLU 122 - HG2 PRO 118 far 0 78 0 - 5.5-7.3 HB2 MET 59 - HB3 GLN 25 far 0 57 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3966 from aliabs.peaks (2.41, 2.11, 28.88 ppm; 5.78 A): 4 out of 9 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG2 PRO 118 OK 92 99 100 93 3.9-5.0 3974/1.8=43, 3934/2.3=29...(10) HG3 GLN 25 + HB3 GLN 25 OK 63 63 100 100 2.3-3.0 2.9=100 HG2 MET 46 + HG2 PRO 118 OK 22 92 25 94 6.1-7.2 4.1/11504=28, ~3974=27...(17) HG2 MET 11 - HB3 GLN 25 far 0 45 0 - 6.5-19.3 HG2 MET 59 - HB3 GLN 25 far 0 59 0 - 9.6-13.0 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.7-10.8 HG3 MET 59 - HB3 GLN 25 far 0 63 0 - 9.7-13.4 HG3 GLN 47 - HG2 PRO 118 far 0 97 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3967 from aliabs.peaks (2.11, 2.11, 28.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 118 + HG2 PRO 118 OK 100 100 - 100 HB3 GLN 25 + HB3 GLN 25 OK 71 71 - 100 Peak 3968 from aliabs.peaks (2.14, 2.11, 28.88 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 29 - HB3 GLN 25 far 0 66 0 - 5.5-6.8 HB VAL 53 - HG2 PRO 118 far 0 92 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 3969 from aliabs.peaks (3.85, 2.11, 28.88 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA LYS 36 - HB3 GLN 25 far 0 72 0 - 9.6-11.6 HA LEU 66 - HB3 GLN 25 far 0 59 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3970 from aliabs.peaks (4.09, 2.11, 28.88 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 26 + HB3 GLN 25 OK 25 41 65 95 4.2-5.5 2.9/6075=36, 9799/2.9=28...(20) HA PRO 52 - HG2 PRO 118 far 0 93 0 - 8.6-9.7 HA VAL 53 - HG2 PRO 118 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3972 from aliabs.peaks (4.30, 2.14, 28.88 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG3 PRO 118 far 0 60 0 - 6.7-8.4 HA3 GLY 78 - HB2 GLU 75 far 0 61 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 3973 from aliabs.peaks (1.93, 2.14, 28.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 122 + HG3 PRO 118 OK 64 78 95 86 5.7-7.6 10247/11550=50...(6) QE MET 68 + HB2 GLU 75 OK 60 64 100 94 5.7-6.1 8514/8631=66...(5) HB3 LEU 69 - HB2 GLU 75 far 0 46 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3974 from aliabs.peaks (2.41, 2.14, 28.88 ppm; 5.43 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG3 PRO 118 OK 92 99 100 93 3.7-4.9 10693/10983=51...(11) HG2 MET 46 - HG3 PRO 118 far 9 92 10 - 5.9-7.3 HB ILE 91 - HB2 GLU 75 far 0 71 0 - 9.3-9.7 HG3 GLN 47 - HG3 PRO 118 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3975 from aliabs.peaks (2.11, 2.14, 28.88 ppm; 3.16 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 + HG3 PRO 118 OK 47 71 75 89 2.1-5.9 1.8/10983=33, ~11511=22...(18) HG2 GLU 122 - HG3 PRO 118 far 0 93 0 - 6.0-8.8 HB VAL 73 - HB2 GLU 75 far 0 67 0 - 6.7-7.0 HB VAL 53 - HG3 PRO 118 far 0 78 0 - 8.6-11.1 HB2 PRO 129 - HG3 PRO 118 far 0 83 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 3976 from aliabs.peaks (2.14, 2.14, 28.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HG3 PRO 118 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 64 64 - 100 Peak 3977 from aliabs.peaks (3.85, 2.14, 28.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 72 + HB2 GLU 75 OK 69 69 100 100 2.7-3.0 8645/3.0=99, 2216/1.8=97...(16) HA MET 68 - HB2 GLU 75 far 0 74 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 3978 from aliabs.peaks (4.09, 2.14, 28.88 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA PRO 52 - HG3 PRO 118 far 0 93 0 - 8.0-9.5 HA VAL 53 - HG3 PRO 118 far 0 98 0 - 9.2-10.9 HA GLU 90 - HB2 GLU 75 far 0 68 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3980 from aliabs.peaks (7.85, 3.10, 61.73 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + HA TYR 119 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 3981 from aliabs.peaks (3.10, 3.10, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 119 + HA TYR 119 OK 100 100 - 100 Peak 3982 from aliabs.peaks (2.94, 3.10, 61.73 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 119 + HA TYR 119 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 TYR 115 - HA TYR 119 far 0 93 0 - 9.0-9.7 HE2 LYS 48 - HA TYR 119 far 0 93 0 - 9.2-12.7 HE3 LYS 48 - HA TYR 119 far 0 97 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3983 from aliabs.peaks (2.78, 3.10, 61.73 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 119 + HA TYR 119 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 8.4-9.5 HB2 ASP 41 - HA TYR 119 far 0 98 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3984 from aliabs.peaks (6.33, 3.10, 61.73 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HA TYR 119 OK 100 100 100 100 1.8-2.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 3985 from aliabs.peaks (6.24, 3.10, 61.73 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 119 + HA TYR 119 OK 100 100 100 100 4.0-4.1 5.7=100 HZ PHE 38 - HA TYR 119 far 15 99 15 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 3988 from aliabs.peaks (1.53, 3.10, 61.73 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 3.2-4.1 4064=100, 1.8/4072=74...(15) HB2 LYS 123 - HA TYR 119 poor 18 92 20 - 3.8-5.9 Violated in 0 structures by 0.00 A. Peak 3989 from aliabs.peaks (1.95, 3.10, 61.73 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HA TYR 119 OK 100 100 100 100 2.3-2.6 1.8/3988=87, 4072=74...(15) HB2 PRO 118 + HA TYR 119 OK 64 78 85 96 3.9-5.6 ~7466=40, ~7465=39...(11) Violated in 0 structures by 0.00 A. Peak 3991 from aliabs.peaks (3.10, 2.94, 38.09 ppm; 5.98 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 ARG 49 - HB2 TYR 119 far 0 65 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 3992 from aliabs.peaks (2.94, 2.94, 38.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HB2 TYR 119 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 59 59 - 100 Peak 3993 from aliabs.peaks (2.78, 2.94, 38.09 ppm; 5.11 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TYR 119 + HB2 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 38 + HB3 PHE 67 OK 59 59 100 99 5.3-5.6 8108/2.6=67, ~9868=50...(14) HB3 ASP 41 - HB2 TYR 119 far 0 89 0 - 8.5-9.4 HB2 ASP 41 - HB2 TYR 119 far 0 98 0 - 8.6-10.4 HB2 PHE 38 - HB2 TYR 119 far 0 92 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3998 from aliabs.peaks (3.10, 2.78, 38.09 ppm; 5.41 A): 1 out of 5 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.7-2.9 3.0=100 HA VAL 80 - HB3 ASN 84 far 6 43 15 - 5.2-6.9 HD3 ARG 49 - HB3 TYR 119 far 0 65 0 - 6.0-6.8 HA2 GLY 78 - HB3 ASN 84 far 0 45 0 - 8.1-10.1 HD2 ARG 109 - HB3 ASN 84 far 0 73 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3999 from aliabs.peaks (2.94, 2.78, 38.09 ppm; 5.78 A): 3 out of 4 assignments used, quality = 1.00: * HB2 TYR 119 + HB3 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 85 + HB3 ASN 84 OK 55 74 80 94 4.3-8.4 ~8864=61, ~8851=29...(8) HE2 LYS 85 + HB3 ASN 84 OK 48 69 75 94 3.8-8.4 ~8864=61, ~8851=29...(8) HB2 TYR 115 - HB3 TYR 119 far 0 93 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 4000 from aliabs.peaks (2.78, 2.78, 38.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 119 + HB3 TYR 119 OK 100 100 - 100 HB3 ASN 84 + HB3 ASN 84 OK 70 70 - 100 Peak 4004 from aliabs.peaks (9.05, 4.16, 60.17 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HA GLU 120 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4005 from aliabs.peaks (4.16, 4.16, 60.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 120 + HA GLU 120 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 54 54 - 100 Peak 4006 from aliabs.peaks (2.61, 4.16, 60.17 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 129 - HA GLU 120 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4007 from aliabs.peaks (2.72, 4.16, 60.17 ppm; 4.70 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 TYR 70 - HA GLU 120 far 0 100 0 - 5.7-7.8 HB3 ASP 40 - HA PHE 38 far 0 28 0 - 5.7-6.1 HB3 CYS 121 - HA GLU 120 far 0 90 0 - 5.8-6.6 HB3 TYR 70 - HA PHE 38 far 0 55 0 - 8.1-8.7 HG3 MET 113 - HA GLU 120 far 0 76 0 - 9.2-12.9 HB3 MET 46 - HA PHE 38 far 0 55 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4008 from aliabs.peaks (2.28, 4.16, 60.17 ppm; 5.55 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.8 3.8=100 HG3 GLU 120 + HA GLU 120 OK 99 99 100 100 2.5-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 4009 from aliabs.peaks (2.29, 4.16, 60.17 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.5-3.5 3.8=100 HG2 GLU 120 + HA GLU 120 OK 99 99 100 100 2.3-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4012 from aliabs.peaks (1.51, 4.16, 60.17 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 123 + HA GLU 120 OK 100 100 100 100 3.7-4.5 4105=100, 1.8/4117=97...(5) HB2 GLU 122 + HA GLU 120 OK 88 92 100 96 5.6-6.9 3988/4.9=81, 4.0/7507=52...(4) HG2 LYS 34 - HA PHE 38 far 0 53 0 - 8.0-8.6 HB2 LYS 123 - HA PHE 38 far 0 55 0 - 8.4-9.8 HB2 LEU 29 - HA PHE 38 far 0 39 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 4013 from aliabs.peaks (1.45, 4.16, 60.17 ppm; 5.47 A increased from 4.86 A): 2 out of 4 assignments used, quality = 0.98: * HB3 LYS 123 + HA GLU 120 OK 95 100 95 100 5.4-6.1 1.8/4105=93, 4117=77...(4) HG LEU 126 + HA GLU 120 OK 57 96 100 60 5.2-5.7 2.1/4299=33...(5) HB3 LYS 123 - HA PHE 38 far 0 55 0 - 7.9-10.1 HB3 LEU 66 - HA PHE 38 far 0 45 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 4015 from aliabs.peaks (4.16, 2.61, 30.57 ppm; 6.46 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 97 97 100 100 4.5-5.5 2.9/7495=100, ~7496=39...(14) HA3 GLY 125 - HB2 GLU 120 poor 19 97 20 - 6.2-9.2 HA LEU 126 - HB2 GLU 120 far 5 92 5 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 4016 from aliabs.peaks (2.61, 2.61, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 120 + HB2 GLU 120 OK 100 100 - 100 Peak 4017 from aliabs.peaks (2.72, 2.61, 30.57 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 121 - HB2 GLU 120 far 0 90 0 - 5.1-6.9 HB3 TYR 70 - HB2 GLU 120 far 0 100 0 - 5.6-7.5 HG3 MET 113 - HB2 GLU 120 far 0 76 0 - 6.2-10.3 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4018 from aliabs.peaks (2.28, 2.61, 30.57 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 120 + HB2 GLU 120 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 far 0 96 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 4019 from aliabs.peaks (2.29, 2.61, 30.57 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 120 + HB2 GLU 120 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 far 0 87 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 4022 from aliabs.peaks (4.16, 2.72, 30.57 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 96 97 100 100 3.7-5.7 ~7495=92, 4015/1.8=45...(14) HA LEU 126 + HB3 GLU 120 OK 30 92 35 94 7.0-8.8 10252/3.0=73, ~10340=35...(6) HA3 GLY 125 - HB3 GLU 120 lone 4 97 50 8 4.6-8.6 ~7568=6 Violated in 0 structures by 0.00 A. Peak 4023 from aliabs.peaks (2.61, 2.72, 30.57 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 129 - HB3 GLU 120 far 0 100 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 4024 from aliabs.peaks (2.72, 2.72, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 120 + HB3 GLU 120 OK 100 100 - 100 Peak 4025 from aliabs.peaks (2.28, 2.72, 30.57 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 far 0 96 0 - 8.1-10.2 HG3 PRO 129 - HB3 GLU 120 far 0 83 0 - 9.2-12.0 HG2 GLU 131 - HB3 GLU 120 far 0 98 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4026 from aliabs.peaks (2.29, 2.72, 30.57 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 far 0 87 0 - 8.1-10.2 HG3 PRO 129 - HB3 GLU 120 far 0 68 0 - 9.2-12.0 HG2 GLU 131 - HB3 GLU 120 far 0 92 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4029 from aliabs.peaks (4.16, 2.28, 36.88 ppm; 4.18 A): 4 out of 14 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.3-3.8 3.8=100 HA GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.5-3.5 3.8=100 HA CYS 121 + HG3 GLU 120 OK 75 93 95 85 2.9-4.8 ~7495=30, 4045/3.0=25...(16) HA GLU 131 + HG2 GLU 131 OK 73 73 100 100 3.1-3.9 4.2=100 HA LYS 76 - HG3 GLU 75 poor 17 83 20 - 4.5-5.0 HA3 GLY 125 - HG3 GLU 120 far 14 94 15 - 4.5-6.5 HA CYS 121 - HG2 GLU 120 far 5 97 5 - 3.7-6.1 HA LEU 126 - HG3 GLU 120 far 0 88 0 - 5.6-6.1 HA3 GLY 125 - HG2 GLU 120 far 0 97 0 - 6.1-8.1 HA LEU 126 - HG2 GLU 120 far 0 92 0 - 6.9-7.9 HA TRP 88 - HG3 GLU 75 far 0 59 0 - 8.3-9.1 HA CYS 121 - HG2 GLU 131 far 0 87 0 - 8.4-12.3 HA LEU 126 - HG2 GLU 131 far 0 82 0 - 9.0-10.1 HA3 GLY 125 - HG2 GLU 131 far 0 88 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 4030 from aliabs.peaks (2.61, 2.28, 36.88 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.4-3.0 3.0=100 HB3 PRO 129 - HG2 GLU 131 far 14 93 15 - 7.1-10.2 HB3 PRO 129 - HG2 GLU 120 far 5 100 5 - 7.2-10.8 HB3 PRO 129 - HG3 GLU 120 far 0 98 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 4031 from aliabs.peaks (2.72, 2.28, 36.88 ppm; 6.80 A): 6 out of 13 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 82 86 100 95 3.6-6.9 4.1/7498=35, ~4045=31...(10) HB3 CYS 121 + HG2 GLU 120 OK 61 90 70 97 3.1-7.9 ~4045=31, ~4045=31...(13) HB3 TYR 70 + HG2 GLU 120 OK 53 100 95 56 5.7-7.7 ~4606=17, ~5606=17...(6) HB2 ASN 84 + HG2 GLU 131 OK 25 93 50 53 6.9-10.1 8852/9559=44, 10538/9970=14 HB3 TYR 70 - HG3 GLU 120 far 15 98 15 - 7.0-8.6 HB3 CYS 121 - HG2 GLU 131 far 0 80 0 - 7.6-13.0 HG3 MET 113 - HG2 GLU 120 far 0 76 0 - 7.6-12.1 HG3 MET 113 - HG3 GLU 120 far 0 72 0 - 8.3-12.6 HG3 MET 113 - HG2 GLU 131 far 0 66 0 - 9.1-14.6 HB3 TYR 70 - HG3 GLU 75 far 0 86 0 - 9.5-10.1 HB3 GLU 120 - HG2 GLU 131 far 0 93 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4032 from aliabs.peaks (2.28, 2.28, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + HG2 GLU 120 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 97 97 - 100 HG2 GLU 131 + HG2 GLU 131 OK 89 89 - 100 HG3 GLU 75 + HG3 GLU 75 OK 84 84 - 100 HG3 GLU 142 + HG3 GLU 142 OK 67 67 - 100 Peak 4033 from aliabs.peaks (2.29, 2.28, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 GLU 120 + HG2 GLU 120 OK 99 99 - 100 HG3 GLU 120 + HG3 GLU 120 OK 98 98 - 100 HG3 GLU 75 + HG3 GLU 75 OK 86 86 - 100 HG2 GLU 131 + HG2 GLU 131 OK 82 82 - 100 HG3 GLU 142 + HG3 GLU 142 OK 60 60 - 100 Reference assignment not found: HG3 GLU 120 - HG2 GLU 120 Peak 4036 from aliabs.peaks (4.16, 2.29, 36.88 ppm; 4.12 A): 4 out of 14 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.5-3.5 3.8=100 HA GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.3-3.8 3.8=100 HA CYS 121 + HG3 GLU 120 OK 77 97 95 84 2.9-4.8 ~7495=29, 4045/3.0=25...(16) HA GLU 131 + HG2 GLU 131 OK 56 56 100 100 3.1-3.9 4.2=98, 4462/1.8=69...(17) HA LYS 76 - HG3 GLU 75 poor 17 87 20 - 4.5-5.0 HA3 GLY 125 - HG3 GLU 120 far 15 97 15 - 4.5-6.5 HA CYS 121 - HG2 GLU 120 far 5 93 5 - 3.7-6.1 HA LEU 126 - HG3 GLU 120 far 0 92 0 - 5.6-6.1 HA3 GLY 125 - HG2 GLU 120 far 0 94 0 - 6.1-8.1 HA LEU 126 - HG2 GLU 120 far 0 88 0 - 6.9-7.9 HA TRP 88 - HG3 GLU 75 far 0 63 0 - 8.3-9.1 HA CYS 121 - HG2 GLU 131 far 0 70 0 - 8.4-12.3 HA LEU 126 - HG2 GLU 131 far 0 65 0 - 9.0-10.1 HA3 GLY 125 - HG2 GLU 131 far 0 71 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 4037 from aliabs.peaks (2.61, 2.29, 36.88 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 PRO 129 - HG2 GLU 131 far 11 77 15 - 7.1-10.2 HB3 PRO 129 - HG2 GLU 120 far 5 98 5 - 7.2-10.8 HB3 PRO 129 - HG3 GLU 120 far 0 100 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 4038 from aliabs.peaks (2.72, 2.29, 36.88 ppm; 6.80 A): 5 out of 13 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 86 90 100 95 3.6-6.9 4.1/7498=35, ~4045=31...(10) HB3 CYS 121 + HG2 GLU 120 OK 59 86 70 97 3.1-7.9 ~4045=31, ~4045=31...(13) HB3 TYR 70 + HG2 GLU 120 OK 50 98 95 54 5.7-7.7 ~4606=17, ~5606=17...(6) HB2 ASN 84 - HG2 GLU 131 poor 18 77 50 47 6.9-10.1 8852/9559=36, 10538/9970=16 HB3 TYR 70 - HG3 GLU 120 far 15 100 15 - 7.0-8.6 HB3 CYS 121 - HG2 GLU 131 far 0 63 0 - 7.6-13.0 HG3 MET 113 - HG2 GLU 120 far 0 72 0 - 7.6-12.1 HG3 MET 113 - HG3 GLU 120 far 0 76 0 - 8.3-12.6 HG3 MET 113 - HG2 GLU 131 far 0 51 0 - 9.1-14.6 HB3 TYR 70 - HG3 GLU 75 far 0 90 0 - 9.5-10.1 HB3 GLU 120 - HG2 GLU 131 far 0 77 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4039 from aliabs.peaks (2.28, 2.29, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 GLU 120 + HG3 GLU 120 OK 99 99 - 100 HG2 GLU 120 + HG2 GLU 120 OK 98 98 - 100 HG3 GLU 75 + HG3 GLU 75 OK 89 89 - 100 HG2 GLU 131 + HG2 GLU 131 OK 72 72 - 100 HG3 GLU 142 + HG3 GLU 142 OK 51 51 - 100 Reference assignment not found: HG2 GLU 120 - HG3 GLU 120 Peak 4040 from aliabs.peaks (2.29, 2.29, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 120 + HG3 GLU 120 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 97 97 - 100 HG3 GLU 75 + HG3 GLU 75 OK 91 91 - 100 HG2 GLU 131 + HG2 GLU 131 OK 65 65 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Peak 4043 from aliabs.peaks (4.17, 4.17, 63.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 121 + HA CYS 121 OK 100 100 - 100 Peak 4044 from aliabs.peaks (2.87, 4.17, 63.51 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HA CYS 121 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4045 from aliabs.peaks (2.71, 4.17, 63.51 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 120 + HA CYS 121 OK 64 90 90 79 3.7-5.7 ~7495=35, 7496/2.9=22...(14) Violated in 0 structures by 0.00 A. Peak 4048 from aliabs.peaks (4.17, 2.87, 26.59 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.5-3.0 3.0=100 HA3 GLY 125 - HB2 CYS 121 far 0 81 0 - 4.8-7.7 HA GLU 120 - HB2 CYS 121 far 0 97 0 - 5.6-5.9 HA LEU 126 - HB2 CYS 121 far 0 68 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 4049 from aliabs.peaks (2.87, 2.87, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB2 CYS 121 OK 100 100 - 100 Peak 4050 from aliabs.peaks (2.71, 2.87, 26.59 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 121 + HB2 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HB2 CYS 121 poor 18 90 25 78 3.7-6.1 4.6/7500=36, 4045/3.0=21...(15) HB3 MET 46 - HB2 CYS 121 far 0 92 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 4053 from aliabs.peaks (4.17, 2.71, 26.59 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 125 - HB3 CYS 121 far 12 81 15 - 4.1-7.2 HA GLU 120 - HB3 CYS 121 far 0 97 0 - 5.8-6.6 HA LEU 126 - HB3 CYS 121 far 0 68 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 4054 from aliabs.peaks (2.87, 2.71, 26.59 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB3 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4055 from aliabs.peaks (2.71, 2.71, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 121 + HB3 CYS 121 OK 100 100 - 100 Peak 4058 from aliabs.peaks (4.01, 4.01, 58.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLU 122 + HA GLU 122 OK 100 100 - 100 HA LEU 69 + HA LEU 69 OK 98 98 - 100 HA LYS 114 + HA LYS 114 OK 65 65 - 100 HA GLU 37 + HA GLU 37 OK 58 58 - 100 Peak 4059 from aliabs.peaks (1.53, 4.01, 58.31 ppm; 3.47 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.5-2.9 3.0=100 HB2 LYS 123 - HA GLU 122 far 0 92 0 - 6.0-6.3 HG3 LYS 76 - HA LEU 69 far 0 98 0 - 7.7-8.2 HB2 LEU 29 - HA LEU 69 far 0 97 0 - 8.2-10.2 HG2 LYS 34 - HA GLU 37 far 0 46 0 - 8.2-8.8 HD2 LYS 76 - HA LEU 69 far 0 88 0 - 9.2-9.8 HG3 PRO 57 - HA LEU 69 far 0 94 0 - 9.4-9.7 HG3 PRO 57 - HA LYS 114 far 0 67 0 - 9.4-10.8 HB3 LEU 79 - HA LYS 114 far 0 53 0 - 9.5-10.8 HB3 LEU 79 - HA LEU 69 far 0 79 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 4060 from aliabs.peaks (1.95, 4.01, 58.31 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 PRO 118 - HA GLU 122 far 0 78 0 - 6.1-7.8 HB2 PRO 118 - HA LYS 114 far 0 49 0 - 7.2-9.6 HB2 LYS 34 - HA GLU 37 far 0 62 0 - 7.3-8.0 HB3 GLU 75 - HA LEU 69 far 0 62 0 - 9.6-9.9 HB3 LEU 132 - HA LYS 114 far 0 62 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 4061 from aliabs.peaks (2.09, 4.01, 58.31 ppm; 3.78 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.0-3.6 4081=97, 1.8/4062=78...(14) HB VAL 73 + HA LEU 69 OK 25 62 45 89 4.2-4.5 2.1/8573=52, 4.0/6753=35...(8) HB3 LYS 36 - HA GLU 37 far 0 64 0 - 4.4-5.6 HG2 PRO 118 - HA LYS 114 far 0 62 0 - 5.7-8.0 HA ARG 35 - HA GLU 37 far 0 44 0 - 6.5-6.7 HD2 ARG 49 - HA LYS 114 far 0 66 0 - 6.9-11.5 HG2 PRO 118 - HA GLU 122 far 0 93 0 - 7.9-9.3 HD2 ARG 49 - HA GLU 122 far 0 97 0 - 8.3-10.7 HG2 PRO 33 - HA GLU 37 far 0 66 0 - 9.2-9.8 HB2 PRO 129 - HA GLU 122 far 0 99 0 - 9.5-12.3 HB2 LEU 26 - HA GLU 37 far 0 61 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4062 from aliabs.peaks (2.01, 4.01, 58.31 ppm; 3.64 A): 3 out of 12 assignments used, quality = 1.00: * HG3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.1-3.6 3.9=82, 1.8/4061=73...(15) HB3 GLU 37 + HA GLU 37 OK 62 62 100 100 2.4-2.6 3.0=100 HB2 GLU 37 + HA GLU 37 OK 59 59 100 100 2.4-3.0 3.0=100 QE MET 113 - HA LYS 114 far 0 68 0 - 4.8-5.9 QE MET 59 - HA LEU 69 far 0 97 0 - 5.9-7.8 HB3 LYS 34 - HA GLU 37 far 0 52 0 - 6.7-7.7 HB3 ARG 124 - HA GLU 122 far 0 83 0 - 6.9-8.2 HB2 GLN 111 - HA LYS 114 far 0 54 0 - 7.6-8.3 HB2 GLN 111 - HA LEU 69 far 0 81 0 - 7.8-8.8 HB2 GLU 90 - HA LEU 69 far 0 98 0 - 8.0-9.9 HB2 PRO 33 - HA GLU 37 far 0 39 0 - 8.5-9.7 HB3 GLU 90 - HA LEU 69 far 0 95 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 4064 from aliabs.peaks (3.10, 1.53, 29.51 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB2 GLU 122 OK 100 100 100 100 3.2-4.1 3988=100, 4072/1.8=64...(15) HD3 ARG 49 - HB2 GLU 122 far 0 65 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 4066 from aliabs.peaks (4.01, 1.53, 29.51 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.5-2.9 3.0=100 HA LYS 123 + HB2 GLU 122 OK 77 87 90 98 3.8-5.5 2.9/4071=51, 4096=37...(14) Violated in 0 structures by 0.00 A. Peak 4067 from aliabs.peaks (1.53, 1.53, 29.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 122 + HB2 GLU 122 OK 100 100 - 100 Peak 4068 from aliabs.peaks (1.95, 1.53, 29.51 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 - HB2 GLU 122 far 0 78 0 - 4.0-7.7 Violated in 0 structures by 0.00 A. Peak 4069 from aliabs.peaks (2.09, 1.53, 29.51 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 PRO 118 - HB2 GLU 122 far 0 93 0 - 5.9-8.7 HD2 ARG 49 - HB2 GLU 122 far 0 97 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 4070 from aliabs.peaks (2.01, 1.53, 29.51 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 124 - HB2 GLU 122 far 0 83 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 4072 from aliabs.peaks (3.10, 1.95, 29.51 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB3 GLU 122 OK 100 100 100 100 2.3-2.6 3988/1.8=98...(15) HD3 ARG 49 - HB3 GLU 122 far 0 65 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 4074 from aliabs.peaks (4.01, 1.95, 29.51 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HA LYS 123 - HB3 GLU 122 far 4 87 5 - 4.2-5.3 HA MET 113 - HB3 GLU 122 far 0 93 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4075 from aliabs.peaks (1.53, 1.95, 29.51 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HB3 GLU 122 far 0 92 0 - 4.6-5.7 Violated in 0 structures by 0.00 A. Peak 4076 from aliabs.peaks (1.95, 1.95, 29.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 122 + HB3 GLU 122 OK 100 100 - 100 Peak 4077 from aliabs.peaks (2.09, 1.95, 29.51 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 - HB3 GLU 122 far 0 93 0 - 5.5-7.3 HD2 ARG 49 - HB3 GLU 122 far 0 97 0 - 6.7-8.5 HB2 PRO 129 - HB3 GLU 122 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 4078 from aliabs.peaks (2.01, 1.95, 29.51 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 124 - HB3 GLU 122 far 0 83 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 4081 from aliabs.peaks (4.01, 2.09, 34.87 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.0-3.6 4061=100, 4062/1.8=79...(14) HA LYS 123 - HG2 GLU 122 far 0 87 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 4082 from aliabs.peaks (1.53, 2.09, 34.87 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LYS 123 - HG2 GLU 122 far 0 92 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 4083 from aliabs.peaks (1.95, 2.09, 34.87 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 118 - HG2 GLU 122 far 12 78 15 - 3.6-7.1 Violated in 0 structures by 0.00 A. Peak 4084 from aliabs.peaks (2.09, 2.09, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 122 + HG2 GLU 122 OK 100 100 - 100 Peak 4085 from aliabs.peaks (2.01, 2.09, 34.87 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 124 - HG2 GLU 122 far 0 83 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4088 from aliabs.peaks (4.01, 2.01, 34.87 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.1-3.6 3.9=100 HA LYS 123 - HG3 GLU 122 far 4 87 5 - 3.7-6.6 Violated in 0 structures by 0.00 A. Peak 4089 from aliabs.peaks (1.53, 2.01, 34.87 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 123 - HG3 GLU 122 far 0 92 0 - 5.5-7.6 Violated in 0 structures by 0.00 A. Peak 4090 from aliabs.peaks (1.95, 2.01, 34.87 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 - HG3 GLU 122 poor 16 78 45 46 3.4-6.4 9426/9445=21...(7) Violated in 0 structures by 0.00 A. Peak 4091 from aliabs.peaks (2.09, 2.01, 34.87 ppm; 2.86 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HG3 GLU 122 far 0 93 0 - 4.9-8.3 HD2 ARG 49 - HG3 GLU 122 far 0 97 0 - 5.6-9.9 Violated in 0 structures by 0.00 A. Peak 4092 from aliabs.peaks (2.01, 2.01, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG3 GLU 122 OK 100 100 - 100 Peak 4095 from aliabs.peaks (4.03, 4.03, 55.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 123 + HA LYS 123 OK 100 100 - 100 Peak 4096 from aliabs.peaks (1.51, 4.03, 55.70 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 122 + HA LYS 123 OK 80 92 90 97 3.8-5.5 4071/2.9=42, ~4079=30...(14) Violated in 0 structures by 0.00 A. Peak 4097 from aliabs.peaks (1.45, 4.03, 55.70 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.3-2.4 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 4098 from aliabs.peaks (0.34, 4.03, 55.70 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HA LYS 123 OK 100 100 100 100 3.8-4.0 3.7=100 QD2 LEU 42 - HA LYS 123 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 4099 from aliabs.peaks (0.39, 4.03, 55.70 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.3-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 4100 from aliabs.peaks (1.12, 4.03, 55.70 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.0-3.3 4152=100, 1.8/4163=68...(18) Violated in 0 structures by 0.00 A. Peak 4101 from aliabs.peaks (1.23, 4.03, 55.70 ppm; 3.67 A increased from 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.1-3.6 4163=100, 1.8/4152=83...(17) Violated in 0 structures by 0.00 A. Peak 4102 from aliabs.peaks (2.35, 4.03, 55.70 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HA LYS 123 OK 100 100 100 100 4.5-5.0 3.0/4152=93, 3.0/4163=88...(16) Violated in 4 structures by 0.01 A. Peak 4103 from aliabs.peaks (2.64, 4.03, 55.70 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.3-4.8 3.0/4152=93, 3.0/4163=88...(17) Violated in 0 structures by 0.00 A. Peak 4105 from aliabs.peaks (4.16, 1.51, 31.59 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.90: * HA GLU 120 + HB2 LYS 123 OK 90 100 100 90 3.7-4.5 9488/7542=62...(5) HA CYS 121 - HB2 LYS 123 far 0 97 0 - 6.7-7.2 HA3 GLY 125 - HB2 LYS 123 far 0 97 0 - 7.1-7.8 HA PHE 38 - HB2 LYS 123 far 0 100 0 - 8.4-9.8 HA LEU 126 - HB2 LYS 123 far 0 92 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 4107 from aliabs.peaks (4.03, 1.51, 31.59 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 0 87 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 4108 from aliabs.peaks (1.51, 1.51, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 123 + HB2 LYS 123 OK 100 100 - 100 Peak 4109 from aliabs.peaks (1.45, 1.51, 31.59 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 126 - HB2 LYS 123 far 0 96 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 4110 from aliabs.peaks (0.34, 1.51, 31.59 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 QD2 LEU 42 - HB2 LYS 123 far 0 97 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 4111 from aliabs.peaks (0.39, 1.51, 31.59 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4112 from aliabs.peaks (1.12, 1.51, 31.59 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 3.5-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 4113 from aliabs.peaks (1.23, 1.51, 31.59 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 3.6-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 4117 from aliabs.peaks (4.16, 1.45, 31.59 ppm; 5.98 A increased from 5.63 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 120 + HB3 LYS 123 OK 100 100 100 100 5.4-6.1 4105/1.8=99...(4) HA3 GLY 125 - HB3 LYS 123 far 0 97 0 - 7.6-8.5 HA PHE 38 - HB3 LYS 123 far 0 100 0 - 7.9-10.1 HA CYS 121 - HB3 LYS 123 far 0 97 0 - 8.0-8.3 Violated in 3 structures by 0.01 A. Peak 4119 from aliabs.peaks (4.03, 1.45, 31.59 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLU 122 - HB3 LYS 123 far 0 87 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 4120 from aliabs.peaks (1.51, 1.45, 31.59 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 122 - HB3 LYS 123 far 0 92 0 - 4.7-7.0 Violated in 0 structures by 0.00 A. Peak 4121 from aliabs.peaks (1.45, 1.45, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 123 + HB3 LYS 123 OK 100 100 - 100 Peak 4122 from aliabs.peaks (0.34, 1.45, 31.59 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 QD2 LEU 42 - HB3 LYS 123 far 0 97 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 4123 from aliabs.peaks (0.39, 1.45, 31.59 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4124 from aliabs.peaks (1.12, 1.45, 31.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.5-3.0 3.7=100 Violated in 0 structures by 0.00 A. Peak 4125 from aliabs.peaks (1.23, 1.45, 31.59 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.6-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4130 from aliabs.peaks (4.03, 0.34, 22.91 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.8-4.0 3.7=100 HA GLU 122 - HG2 LYS 123 far 0 87 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 4131 from aliabs.peaks (1.51, 0.34, 22.91 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 122 + HG2 LYS 123 OK 87 92 95 100 4.0-6.4 4071/4129=47...(29) Violated in 0 structures by 0.00 A. Peak 4132 from aliabs.peaks (1.45, 0.34, 22.91 ppm; 5.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 4133 from aliabs.peaks (0.34, 0.34, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG2 LYS 123 OK 100 100 - 100 Peak 4134 from aliabs.peaks (0.39, 0.34, 22.91 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4135 from aliabs.peaks (1.12, 0.34, 22.91 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4136 from aliabs.peaks (1.23, 0.34, 22.91 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4137 from aliabs.peaks (2.35, 0.34, 22.91 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.6-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4138 from aliabs.peaks (2.64, 0.34, 22.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.8-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4141 from aliabs.peaks (4.03, 0.39, 22.91 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.3-3.5 3.7=100 HA GLU 122 + HG3 LYS 123 OK 65 87 75 100 5.0-5.3 3.6/7533=69, 3.0/9452=53...(20) Violated in 0 structures by 0.00 A. Peak 4142 from aliabs.peaks (1.51, 0.39, 22.91 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 92 92 100 100 2.6-4.6 4071/7533=48...(29) Violated in 0 structures by 0.00 A. Peak 4143 from aliabs.peaks (1.45, 0.39, 22.91 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4144 from aliabs.peaks (0.34, 0.39, 22.91 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 42 - HG3 LYS 123 far 0 97 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 4145 from aliabs.peaks (0.39, 0.39, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG3 LYS 123 OK 100 100 - 100 Peak 4146 from aliabs.peaks (1.12, 0.39, 22.91 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4147 from aliabs.peaks (1.23, 0.39, 22.91 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4148 from aliabs.peaks (2.35, 0.39, 22.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4149 from aliabs.peaks (2.64, 0.39, 22.91 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.0-2.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4152 from aliabs.peaks (4.03, 1.12, 27.29 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.0-3.3 4100=100, 4163/1.8=79...(18) HA GLU 122 + HD2 LYS 123 OK 43 87 50 99 4.1-6.2 3.6/4151=43, 3.0/9470=42...(24) Violated in 0 structures by 0.00 A. Peak 4153 from aliabs.peaks (1.51, 1.12, 27.29 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 3.5-3.9 3.7=100 HB2 GLU 122 + HD2 LYS 123 OK 87 92 95 100 2.2-5.9 1.8/9470=67, 4175/3.0=50...(33) Violated in 0 structures by 0.00 A. Peak 4154 from aliabs.peaks (1.45, 1.12, 27.29 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.5-3.0 3.7=100 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 4155 from aliabs.peaks (0.34, 1.12, 27.29 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 42 - HD2 LYS 123 far 0 97 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 4156 from aliabs.peaks (0.39, 1.12, 27.29 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4157 from aliabs.peaks (1.12, 1.12, 27.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HD2 LYS 123 OK 100 100 - 100 Peak 4158 from aliabs.peaks (1.23, 1.12, 27.29 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4159 from aliabs.peaks (2.35, 1.12, 27.29 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4160 from aliabs.peaks (2.64, 1.12, 27.29 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from aliabs.peaks (4.03, 1.23, 27.29 ppm; 3.76 A increased from 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.1-3.6 4101=100, 4152/1.8=86...(17) HA GLU 122 - HD3 LYS 123 far 0 87 0 - 4.5-7.1 HB THR 107 - HG12 ILE 101 far 0 96 0 - 5.6-6.4 HB3 SER 100 - HG12 ILE 101 far 0 80 0 - 7.0-8.0 HB2 SER 103 - HG12 ILE 101 far 0 80 0 - 7.4-8.2 HA VAL 63 - HG12 ILE 101 far 0 94 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4164 from aliabs.peaks (1.51, 1.23, 27.29 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.72: HG13 ILE 101 + HG12 ILE 101 OK 72 72 100 100 1.8-1.8 1.8=100 HB2 GLU 122 - HD3 LYS 123 far 14 92 15 - 2.7-6.5 ! HB2 LYS 123 - HD3 LYS 123 far 5 100 5 - 3.6-4.1 HG3 PRO 57 - HG12 ILE 101 far 0 96 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4165 from aliabs.peaks (1.45, 1.23, 27.29 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.6-3.2 3.7=100 HG LEU 126 - HD3 LYS 123 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4166 from aliabs.peaks (0.34, 1.23, 27.29 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 42 - HD3 LYS 123 far 0 97 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 4167 from aliabs.peaks (0.39, 1.23, 27.29 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4168 from aliabs.peaks (1.12, 1.23, 27.29 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 105 - HG12 ILE 101 far 0 89 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 4169 from aliabs.peaks (1.23, 1.23, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HD3 LYS 123 OK 100 100 - 100 HG12 ILE 101 + HG12 ILE 101 OK 96 96 - 100 Peak 4170 from aliabs.peaks (2.35, 1.23, 27.29 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 - HG12 ILE 101 far 0 96 0 - 4.8-6.0 Violated in 0 structures by 0.00 A. Peak 4171 from aliabs.peaks (2.64, 1.23, 27.29 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4174 from aliabs.peaks (4.03, 2.35, 41.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.5-5.0 6.2=100 HA GLU 122 + HE2 LYS 123 OK 87 87 100 100 4.6-6.2 3.0/4175=100...(14) Violated in 0 structures by 0.00 A. Peak 4175 from aliabs.peaks (1.51, 2.35, 41.80 ppm; 6.44 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.6-5.5 4.8=100 HB2 GLU 122 + HE2 LYS 123 OK 92 92 100 100 1.9-4.9 1.8/9468=99, 3.0/9468=97...(24) Violated in 0 structures by 0.00 A. Peak 4176 from aliabs.peaks (1.45, 2.35, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.5-4.9 4.8=100 HG2 LYS 48 - HE2 LYS 123 far 0 98 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 4177 from aliabs.peaks (0.34, 2.35, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.6-3.9 3.8=100 QD2 LEU 42 - HE2 LYS 123 far 0 97 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 4178 from aliabs.peaks (0.39, 2.35, 41.80 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.4-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4179 from aliabs.peaks (1.12, 2.35, 41.80 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4180 from aliabs.peaks (1.23, 2.35, 41.80 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4181 from aliabs.peaks (2.35, 2.35, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE2 LYS 123 OK 100 100 - 100 Peak 4182 from aliabs.peaks (2.64, 2.35, 41.80 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4185 from aliabs.peaks (4.03, 2.64, 41.80 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE3 LYS 123 OK 100 100 100 100 3.3-4.8 4103=100, 4152/3.0=99...(17) HA GLU 122 + HE3 LYS 123 OK 87 87 100 100 4.2-5.1 3.6/10334=77, ~4175=71...(13) Violated in 0 structures by 0.00 A. Peak 4186 from aliabs.peaks (1.51, 2.64, 41.80 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 4.2-5.0 4.8=100 HB2 GLU 122 + HE3 LYS 123 OK 92 92 100 100 1.8-3.6 4175/1.8=75, ~9468=60...(24) Violated in 0 structures by 0.00 A. Peak 4187 from aliabs.peaks (1.45, 2.64, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 4.2-4.7 4.8=100 HG2 LYS 48 - HE3 LYS 123 far 0 98 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4188 from aliabs.peaks (0.34, 2.64, 41.80 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.8-3.6 3.8=100 QD2 LEU 42 - HE3 LYS 123 far 0 97 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 4189 from aliabs.peaks (0.39, 2.64, 41.80 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-2.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4190 from aliabs.peaks (1.12, 2.64, 41.80 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4191 from aliabs.peaks (1.23, 2.64, 41.80 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4192 from aliabs.peaks (2.35, 2.64, 41.80 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4193 from aliabs.peaks (2.64, 2.64, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE3 LYS 123 OK 100 100 - 100 Peak 4196 from aliabs.peaks (4.63, 4.63, 54.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 75 75 - 100 HA ASN 139 + HA ASN 139 OK 35 35 - 100 Peak 4197 from aliabs.peaks (1.81, 4.63, 54.27 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 LYS 86 - HA ASN 139 poor 8 45 80 21 3.8-6.2 11561/4.5=12...(5) HB2 ARG 141 - HA ASN 139 far 0 44 0 - 6.3-7.0 HD3 LYS 86 - HA LEU 87 far 0 73 0 - 6.8-7.6 HG LEU 72 - HA LEU 87 far 0 43 0 - 8.7-9.6 HB3 LEU 72 - HA LEU 87 far 0 79 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4198 from aliabs.peaks (1.99, 4.63, 54.27 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.5-2.8 3.0=100 HB2 GLU 142 + HA ASN 139 OK 39 46 100 86 3.0-4.1 10378=66, 1.8/10507=41...(4) HB2 GLU 90 - HA LEU 87 poor 13 51 25 - 3.6-5.4 HB3 GLU 90 - HA LEU 87 far 0 73 0 - 5.4-6.4 HG3 GLU 122 - HA ARG 124 far 0 83 0 - 7.6-9.8 QE MET 59 - HA LEU 87 far 0 68 0 - 9.6-10.8 QE MET 113 - HA ASN 139 far 0 45 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4199 from aliabs.peaks (1.65, 4.63, 54.27 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 124 + HA ARG 124 OK 100 100 100 100 3.6-3.7 3.8=100 HG2 ARG 89 + HA LEU 87 OK 23 73 85 37 2.7-5.6 7034/11690=35, 1.8/10362=3 HG3 ARG 141 - HA ASN 139 far 0 25 0 - 5.4-7.8 HG2 ARG 140 - HA ASN 139 far 0 50 0 - 5.7-6.1 HG13 ILE 136 - HA ASN 139 far 0 44 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 4200 from aliabs.peaks (1.58, 4.63, 54.27 ppm; 3.78 A): 1 out of 12 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.8=94, 3.0/4202=65...(16) HD3 LYS 85 - HA LEU 87 far 0 75 0 - 6.0-8.3 HB2 LEU 126 - HA ARG 124 far 0 92 0 - 6.5-6.9 HD2 LYS 85 - HA LEU 87 far 0 65 0 - 6.5-8.6 HG2 ARG 141 - HA ASN 139 far 0 31 0 - 7.0-7.9 HG2 ARG 144 - HA ASN 139 far 0 36 0 - 7.1-13.2 HG3 ARG 109 - HA ASN 139 far 0 49 0 - 7.3-10.0 HG2 ARG 109 - HA ASN 139 far 0 34 0 - 8.8-10.3 HG2 ARG 145 - HA ASN 139 far 0 39 0 - 9.5-17.2 HG LEU 108 - HA LEU 87 far 0 51 0 - 9.5-10.5 HG2 ARG 109 - HA LEU 87 far 0 57 0 - 9.7-11.6 HB2 LEU 79 - HA ARG 124 far 0 96 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4201 from aliabs.peaks (3.32, 4.63, 54.27 ppm; 3.78 A increased from 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.6-3.8 4241=100, 1.8/4202=85...(14) HB2 TRP 88 - HA LEU 87 far 0 80 0 - 4.9-6.3 HD3 ARG 109 - HA ASN 139 far 0 46 0 - 7.5-11.4 HB2 TRP 88 - HA ASN 139 far 0 50 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 4202 from aliabs.peaks (3.22, 4.63, 54.27 ppm; 3.35 A): 1 out of 8 assignments used, quality = 1.00: * HD3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.5 4250=92, 1.8/4241=62...(15) HD3 ARG 89 - HA LEU 87 far 7 72 10 - 3.8-7.1 HD2 ARG 89 - HA LEU 87 far 0 47 0 - 4.8-7.8 HD3 ARG 141 - HA ASN 139 far 0 40 0 - 5.6-8.8 HD2 ARG 141 - HA ASN 139 far 0 35 0 - 5.8-8.2 HA VAL 73 - HA LEU 87 far 0 55 0 - 7.7-8.9 HD3 ARG 140 - HA ASN 139 far 0 48 0 - 7.7-8.1 HD2 ARG 140 - HA ASN 139 far 0 48 0 - 7.8-8.0 Violated in 1 structures by 0.01 A. Peak 4205 from aliabs.peaks (4.63, 1.81, 31.29 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4206 from aliabs.peaks (1.81, 1.81, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 Peak 4207 from aliabs.peaks (1.99, 1.81, 31.29 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 122 - HB2 ARG 124 far 0 83 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 4208 from aliabs.peaks (1.65, 1.81, 31.29 ppm; 2.61 A): 1 out of 1 assignment used, quality = 0.91: * HG2 ARG 124 + HB2 ARG 124 OK 91 100 100 91 2.3-2.5 3.0=68, 7553/7551=16...(14) Violated in 0 structures by 0.00 A. Peak 4209 from aliabs.peaks (1.58, 1.81, 31.29 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 92 0 - 6.1-6.7 HB2 LEU 79 - HB2 ARG 124 far 0 96 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 4210 from aliabs.peaks (3.32, 1.81, 31.29 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HB2 ARG 124 OK 100 100 100 100 3.6-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 4211 from aliabs.peaks (3.22, 1.81, 31.29 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 3.5-3.9 3.8=100 HA VAL 73 - HB2 ARG 124 far 0 78 0 - 9.5-10.3 HB3 TYR 117 - HB2 ARG 124 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4214 from aliabs.peaks (4.63, 1.99, 31.29 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4215 from aliabs.peaks (1.81, 1.99, 31.29 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB3 ARG 124 far 0 89 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4216 from aliabs.peaks (1.99, 1.99, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 4217 from aliabs.peaks (1.65, 1.99, 31.29 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 4218 from aliabs.peaks (1.58, 1.99, 31.29 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 126 + HB3 ARG 124 OK 87 92 95 100 4.7-5.0 3.1/9495=70...(29) HB2 LEU 79 - HB3 ARG 124 far 0 96 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 4219 from aliabs.peaks (3.32, 1.99, 31.29 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4220 from aliabs.peaks (3.22, 1.99, 31.29 ppm; 6.39 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.5 3.8=100 HA VAL 73 - HB3 ARG 124 far 0 78 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4223 from aliabs.peaks (4.63, 1.65, 26.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.6-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4224 from aliabs.peaks (1.81, 1.65, 26.40 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.5 3.0=100 HB VAL 80 - HG2 ARG 124 far 0 89 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 4225 from aliabs.peaks (1.99, 1.65, 26.40 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLU 122 - HG2 ARG 124 far 0 83 0 - 8.8-11.0 HB3 GLU 75 - HG2 ARG 124 far 0 92 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4226 from aliabs.peaks (1.65, 1.65, 26.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HG2 ARG 124 OK 100 100 - 100 Peak 4227 from aliabs.peaks (1.58, 1.65, 26.40 ppm; 2.70 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HG2 ARG 124 far 0 92 0 - 5.5-6.8 HB2 LEU 79 - HG2 ARG 124 far 0 96 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 4228 from aliabs.peaks (3.32, 1.65, 26.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 63 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 4229 from aliabs.peaks (3.22, 1.65, 26.40 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 78 0 - 8.1-9.4 HB3 TYR 117 - HG2 ARG 124 far 0 99 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4232 from aliabs.peaks (4.63, 1.58, 26.40 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-3.0 3.8=100 HA ASN 139 - HG3 ARG 109 far 0 51 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 4233 from aliabs.peaks (1.81, 1.58, 26.40 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 LYS 86 - HG3 ARG 109 far 0 64 0 - 6.8-10.7 HB VAL 80 - HG3 ARG 109 far 0 56 0 - 8.7-9.8 HB3 ARG 145 - HG3 ARG 109 far 0 51 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4234 from aliabs.peaks (1.99, 1.58, 26.40 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 113 + HG3 ARG 109 OK 47 64 75 99 3.8-5.0 9336/1.8=91, 9338/3.0=66...(7) HG3 GLU 122 - HG3 ARG 124 far 0 83 0 - 7.9-10.4 HB2 GLN 111 - HG3 ARG 109 far 0 70 0 - 8.2-9.3 QE MET 59 - HG3 ARG 109 far 0 59 0 - 8.3-9.3 HB3 GLU 75 - HG3 ARG 124 far 0 92 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4235 from aliabs.peaks (1.65, 1.58, 26.40 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 + HG3 ARG 109 OK 37 63 65 90 2.8-4.2 ~9669=19, ~9669=18...(20) HG2 ARG 140 - HG3 ARG 109 far 0 70 0 - 6.7-8.8 HB2 LYS 114 - HG3 ARG 109 far 0 69 0 - 8.5-11.5 HB VAL 71 - HG3 ARG 124 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4236 from aliabs.peaks (1.58, 1.58, 26.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 124 + HG3 ARG 124 OK 100 100 - 100 HG3 ARG 109 + HG3 ARG 109 OK 69 69 - 100 Peak 4237 from aliabs.peaks (3.32, 1.58, 26.40 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 66 66 100 100 2.3-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 70 0 - 7.0-8.0 HB3 PHE 38 - HG3 ARG 124 far 0 63 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4238 from aliabs.peaks (3.22, 1.58, 26.40 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 140 - HG3 ARG 109 far 0 68 0 - 7.2-10.6 HD2 ARG 140 - HG3 ARG 109 far 0 68 0 - 7.2-10.9 HB3 TYR 117 - HG3 ARG 109 far 0 68 0 - 7.2-10.6 HA VAL 73 - HG3 ARG 109 far 0 48 0 - 9.1-10.6 HA VAL 73 - HG3 ARG 124 far 0 78 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4241 from aliabs.peaks (4.63, 3.32, 40.91 ppm; 3.74 A increased from 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.6-3.8 4201=97, 4202/1.8=84...(14) Violated in 1 structures by 0.00 A. Peak 4242 from aliabs.peaks (1.81, 3.32, 40.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 3.6-4.2 3.8=100 HB VAL 80 - HD2 ARG 124 far 0 89 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 4243 from aliabs.peaks (1.99, 3.32, 40.91 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.4-3.6 3.8=100 HB3 GLU 75 - HD2 ARG 124 far 0 92 0 - 7.8-10.0 HG3 GLU 122 - HD2 ARG 124 far 0 83 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 4244 from aliabs.peaks (1.65, 3.32, 40.91 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-2.7 3.0=100 HB VAL 71 - HD2 ARG 124 far 0 97 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 4245 from aliabs.peaks (1.58, 3.32, 40.91 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 126 - HD2 ARG 124 far 0 92 0 - 4.6-6.2 HB2 LEU 79 - HD2 ARG 124 far 0 96 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 4246 from aliabs.peaks (3.32, 3.32, 40.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD2 ARG 124 OK 100 100 - 100 Peak 4247 from aliabs.peaks (3.22, 3.32, 40.91 ppm; 2.78 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 73 - HD2 ARG 124 far 0 78 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 4250 from aliabs.peaks (4.63, 3.22, 40.91 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.0-3.5 4202=100, 4241/1.8=65...(15) Violated in 1 structures by 0.00 A. Peak 4251 from aliabs.peaks (1.81, 3.22, 40.91 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 3.5-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4252 from aliabs.peaks (1.99, 3.22, 40.91 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-3.5 3.8=100 HB3 GLU 75 - HD3 ARG 124 far 0 92 0 - 8.5-10.0 HG3 GLU 122 - HD3 ARG 124 far 0 83 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 4253 from aliabs.peaks (1.65, 3.22, 40.91 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 71 - HD3 ARG 124 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 4254 from aliabs.peaks (1.58, 3.22, 40.91 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 0 92 0 - 4.6-7.1 HB2 LEU 79 - HD3 ARG 124 far 0 96 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 4255 from aliabs.peaks (3.32, 3.22, 40.91 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4256 from aliabs.peaks (3.22, 3.22, 40.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 124 + HD3 ARG 124 OK 100 100 - 100 Peak 4259 from aliabs.peaks (3.77, 3.77, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 Peak 4260 from aliabs.peaks (4.15, 3.77, 47.69 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + HA2 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 HA CYS 121 + HA2 GLY 125 OK 40 81 100 50 1.9-3.4 10317=28, 10313/3.6=18...(4) HA LEU 126 - HA2 GLY 125 far 0 100 0 - 4.6-4.8 HA GLU 120 - HA2 GLY 125 far 0 97 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 4263 from aliabs.peaks (3.77, 4.15, 47.69 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA3 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4264 from aliabs.peaks (4.15, 4.15, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 Peak 4267 from aliabs.peaks (4.15, 4.15, 56.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 Peak 4268 from aliabs.peaks (1.57, 4.15, 56.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 ARG 124 - HA LEU 126 far 0 92 0 - 7.0-7.8 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 8.6-9.5 HB2 LEU 79 - HA LEU 126 far 0 65 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4269 from aliabs.peaks (1.86, 4.15, 56.34 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 76 - HA LEU 126 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4270 from aliabs.peaks (1.46, 4.15, 56.34 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 2.9-3.2 2.1/4307=93, 4.3=78...(17) Violated in 0 structures by 0.00 A. Peak 4271 from aliabs.peaks (0.65, 4.15, 56.34 ppm; 4.14 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HA LEU 126 OK 100 100 100 100 4.0-4.0 4.0=100 QD2 LEU 79 - HA LEU 126 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4272 from aliabs.peaks (0.81, 4.15, 56.34 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-2.8 4307=100, 4308/3.0=39...(15) QG2 THR 74 - HA LEU 126 far 0 99 0 - 6.2-6.7 QG1 VAL 80 - HA LEU 126 far 0 100 0 - 8.0-8.5 QD1 LEU 79 - HA LEU 126 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4275 from aliabs.peaks (4.15, 1.57, 41.41 ppm; 4.39 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-2.4 3.0=100 HA3 GLY 125 - HB2 LEU 126 far 0 100 0 - 6.2-6.6 HA CYS 121 - HB2 LEU 126 far 0 68 0 - 6.7-7.7 HA GLU 120 - HB3 LEU 79 far 0 40 0 - 6.8-8.1 HA CYS 121 - HB3 LEU 79 far 0 26 0 - 7.0-8.8 HA GLU 120 - HB2 LEU 126 far 0 92 0 - 7.5-8.2 HA LYS 76 - HB2 LEU 126 far 0 99 0 - 8.0-9.0 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 8.3-11.0 HA LEU 126 - HB3 LEU 79 far 0 48 0 - 8.6-9.5 HA GLU 131 - HB3 LEU 79 far 0 47 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4276 from aliabs.peaks (1.57, 1.57, 41.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 79 + HB3 LEU 79 OK 35 35 - 100 Peak 4277 from aliabs.peaks (1.86, 1.57, 41.41 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 126 - HB3 LEU 79 far 0 48 0 - 5.7-6.5 HB3 LYS 76 - HB2 LEU 126 far 0 100 0 - 7.3-8.5 HG LEU 69 - HB3 LEU 79 far 0 48 0 - 8.1-8.9 HB3 LYS 76 - HB3 LEU 79 far 0 48 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 4278 from aliabs.peaks (1.46, 1.57, 41.41 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 126 - HB3 LEU 79 far 0 48 0 - 7.5-8.1 HB2 LYS 76 - HB2 LEU 126 far 0 95 0 - 8.4-9.5 QB ALA 134 - HB3 LEU 79 far 0 33 0 - 9.1-9.7 HB2 LYS 76 - HB3 LEU 79 far 0 41 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4279 from aliabs.peaks (0.65, 1.57, 41.41 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.5-2.8 3.1=100 QD2 LEU 79 + HB3 LEU 79 OK 43 43 100 100 2.2-2.6 3.1=100 QD1 LEU 126 - HB3 LEU 79 poor 17 48 50 71 4.9-5.6 10350/3.6=58...(5) HB3 LEU 116 - HB3 LEU 79 far 0 28 0 - 7.1-7.9 QD2 LEU 79 - HB2 LEU 126 far 0 97 0 - 8.1-9.0 QD2 LEU 64 - HB3 LEU 79 far 0 46 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4280 from aliabs.peaks (0.81, 1.57, 41.41 ppm; 4.18 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 3.2-3.2 3.1=100 QG2 THR 74 - HB2 LEU 126 far 0 99 0 - 5.0-5.8 QG1 VAL 80 - HB3 LEU 79 far 0 48 0 - 5.2-5.6 QG2 THR 74 - HB3 LEU 79 far 0 46 0 - 5.6-6.2 QG1 VAL 80 - HB2 LEU 126 far 0 100 0 - 7.0-7.5 QD2 LEU 126 - HB3 LEU 79 far 0 48 0 - 7.4-7.9 QD1 LEU 79 - HB2 LEU 126 far 0 99 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 4283 from aliabs.peaks (4.15, 1.86, 41.41 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA3 GLY 125 - HB3 LEU 126 far 15 100 15 - 5.4-6.1 HA CYS 121 - HB3 LEU 126 far 7 68 10 - 5.3-6.5 HA GLU 120 - HB3 LEU 126 far 0 92 0 - 6.2-7.0 HA LYS 76 - HB3 LEU 126 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4284 from aliabs.peaks (1.57, 1.86, 41.41 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 79 - HB3 LEU 126 far 0 85 0 - 5.7-6.5 HB2 LEU 79 - HB3 LEU 126 far 0 65 0 - 6.2-7.6 HG3 ARG 124 - HB3 LEU 126 far 0 92 0 - 6.5-7.3 HD2 LYS 85 - HB3 LEU 126 far 0 100 0 - 9.3-10.6 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4285 from aliabs.peaks (1.86, 1.86, 41.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 Peak 4286 from aliabs.peaks (1.46, 1.86, 41.41 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.5-2.8 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 95 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4287 from aliabs.peaks (0.65, 1.86, 41.41 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.9-2.2 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 0 97 0 - 6.9-7.7 HB3 LEU 116 - HB3 LEU 126 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4288 from aliabs.peaks (0.81, 1.86, 41.41 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 3.1-3.2 3.1=100 QG2 THR 74 - HB3 LEU 126 far 0 99 0 - 4.4-5.2 QG1 VAL 80 - HB3 LEU 126 far 0 100 0 - 6.6-7.0 QD1 LEU 79 - HB3 LEU 126 far 0 99 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 4291 from aliabs.peaks (4.15, 1.46, 27.00 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.9-3.2 4.3=100 HA3 GLY 125 + HG LEU 126 OK 97 100 100 97 4.6-5.1 3.6/7577=73, 3.0/9489=67...(7) HA GLU 120 - HG LEU 126 far 5 92 5 - 5.2-5.7 HA CYS 121 - HG LEU 126 far 0 68 0 - 5.2-6.1 HA LYS 76 - HG LEU 126 far 0 99 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4292 from aliabs.peaks (1.57, 1.46, 27.00 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 ARG 124 - HG LEU 126 far 14 92 15 - 4.2-5.0 HB3 LEU 79 - HG LEU 126 far 0 85 0 - 7.5-8.1 HB2 LEU 79 - HG LEU 126 far 0 65 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 4293 from aliabs.peaks (1.86, 1.46, 27.00 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 LYS 76 - HG LEU 126 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 4294 from aliabs.peaks (1.46, 1.46, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 Peak 4295 from aliabs.peaks (0.65, 1.46, 27.00 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 79 - HG LEU 126 far 0 97 0 - 8.2-8.9 HB3 LEU 116 - HG LEU 126 far 0 71 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4296 from aliabs.peaks (0.81, 1.46, 27.00 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HG LEU 126 OK 99 99 100 100 3.7-4.2 4304/2.1=47, ~9492=44...(27) QD1 LEU 79 - HG LEU 126 far 0 99 0 - 8.7-9.4 QG1 VAL 80 - HG LEU 126 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 4299 from aliabs.peaks (4.15, 0.65, 24.26 ppm; 4.04 A increased from 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 4.0-4.0 4.0=100 HA GLU 120 + QD1 LEU 126 OK 62 92 100 67 3.9-4.6 3.8/9494=30, 3.8/9494=26...(9) HA CYS 121 - QD1 LEU 126 far 0 68 0 - 5.1-6.1 HA3 GLY 125 - QD1 LEU 126 far 0 100 0 - 5.1-6.2 HA LYS 76 - QD1 LEU 126 far 0 99 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 4300 from aliabs.peaks (1.57, 0.65, 24.26 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.5-2.8 3.1=100 HG3 ARG 124 + QD1 LEU 126 OK 27 92 30 100 3.5-4.2 1.8/10257=51...(31) HB2 LEU 79 - QD1 LEU 126 far 0 65 0 - 4.8-5.6 HB3 LEU 79 - QD1 LEU 126 far 0 85 0 - 4.9-5.6 HD2 LYS 76 - QD1 LEU 126 far 0 73 0 - 7.4-8.0 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 7.9-8.8 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 8.1-10.1 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 4301 from aliabs.peaks (1.86, 0.65, 24.26 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.2 3.1=100 HB3 LYS 76 - QD1 LEU 126 far 0 100 0 - 5.7-6.1 HG LEU 69 - QD1 LEU 126 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 4302 from aliabs.peaks (1.46, 0.65, 24.26 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 76 - QD1 LEU 126 far 0 95 0 - 6.8-7.4 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 7.3-8.1 HG12 ILE 91 - QD1 LEU 126 far 0 73 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 4303 from aliabs.peaks (0.65, 0.65, 24.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 4304 from aliabs.peaks (0.81, 0.65, 24.26 ppm; 2.50 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 95 99 100 96 1.8-2.2 4311=46, 2.1/9492=29...(30) QD1 LEU 79 - QD1 LEU 126 far 0 99 0 - 5.8-6.3 QG1 VAL 80 - QD1 LEU 126 far 0 100 0 - 6.4-7.1 QD2 LEU 72 - QD1 LEU 126 far 0 90 0 - 7.9-8.5 QD2 LEU 95 - QD1 LEU 126 far 0 97 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 4307 from aliabs.peaks (4.15, 0.81, 22.01 ppm; 2.78 A increased from 2.62 A): 1 out of 17 assignments used, quality = 0.99: * HA LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.2-2.8 4272=82, 3.0/4308=35...(15) HA GLU 120 - QG2 THR 74 far 0 76 0 - 3.4-4.2 HA GLU 131 - QG1 VAL 80 far 0 95 0 - 3.8-4.7 HA3 GLY 125 - QD2 LEU 126 far 0 100 0 - 5.0-5.9 HA GLU 120 - QD2 LEU 126 far 0 92 0 - 6.0-6.4 HA LEU 126 - QG2 THR 74 far 0 88 0 - 6.2-6.7 HA CYS 121 - QG2 THR 74 far 0 53 0 - 6.3-7.2 HA CYS 121 - QD2 LEU 126 far 0 68 0 - 6.4-7.1 HA LYS 76 - QD2 LEU 126 far 0 99 0 - 6.6-7.1 HA3 GLY 125 - QG2 THR 74 far 0 86 0 - 6.8-7.8 HA LYS 76 - QD2 LEU 72 far 0 64 0 - 7.4-7.9 HA LYS 76 - QG2 THR 74 far 0 85 0 - 7.5-7.6 HA LEU 126 - QG1 VAL 80 far 0 96 0 - 8.0-8.5 HA CYS 121 - QG1 VAL 80 far 0 62 0 - 8.7-9.9 HA PHE 38 - QG2 THR 74 far 0 66 0 - 9.3-9.8 HA3 GLY 125 - QG1 VAL 80 far 0 95 0 - 9.4-10.7 HA LYS 76 - QG1 VAL 80 far 0 94 0 - 9.8-10.4 Violated in 3 structures by 0.00 A. Peak 4308 from aliabs.peaks (1.57, 0.81, 22.01 ppm; 2.78 A): 2 out of 26 assignments used, quality = 0.97: * HB2 LEU 126 + QD2 LEU 126 OK 96 100 100 96 2.0-2.3 3.1=69, 3.0/4307=43...(11) HG3 ARG 124 + QG2 THR 74 OK 25 76 45 74 2.7-4.2 1.8/11070=22, 11073=19...(10) HG3 ARG 124 - QD2 LEU 126 far 0 92 0 - 4.2-5.3 HB2 LEU 79 - QG2 THR 74 far 0 51 0 - 5.0-5.4 HB2 LEU 126 - QG2 THR 74 far 0 88 0 - 5.0-5.8 HB3 LEU 79 - QG1 VAL 80 far 0 78 0 - 5.2-5.6 HB3 LEU 79 - QG2 THR 74 far 0 68 0 - 5.6-6.2 HD2 LYS 76 - QD2 LEU 72 far 0 41 0 - 5.8-6.6 HG2 ARG 109 - QG1 VAL 80 far 0 95 0 - 6.2-6.9 HB2 LEU 79 - QG1 VAL 80 far 0 59 0 - 6.6-6.7 HG3 ARG 109 - QG1 VAL 80 far 0 92 0 - 6.6-7.3 HG2 LYS 93 - QD2 LEU 72 far 0 34 0 - 6.7-7.2 HD2 LYS 85 - QG1 VAL 80 far 0 96 0 - 6.7-8.2 HB2 LEU 126 - QG1 VAL 80 far 0 96 0 - 7.0-7.5 HD3 LYS 85 - QG1 VAL 80 far 0 95 0 - 7.1-8.5 HB2 LEU 79 - QD2 LEU 126 far 0 65 0 - 7.4-8.0 HB3 LEU 79 - QD2 LEU 126 far 0 85 0 - 7.4-7.9 HD2 LYS 76 - QG2 THR 74 far 0 58 0 - 7.7-8.1 HD2 LYS 76 - QD2 LEU 126 far 0 73 0 - 7.7-8.5 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 7.9-9.1 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 8.3-10.3 HB2 LEU 66 - QD2 LEU 72 far 0 58 0 - 9.2-9.7 HG2 ARG 109 - QG2 THR 74 far 0 86 0 - 9.6-10.6 HB2 LEU 66 - QG2 THR 74 far 0 79 0 - 9.6-10.0 HD2 LYS 85 - QG2 THR 74 far 0 87 0 - 9.6-10.3 HD3 LYS 85 - QG2 THR 74 far 0 86 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4309 from aliabs.peaks (1.86, 0.81, 22.01 ppm; 3.34 A increased from 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 3.1-3.2 3.1=100 HB3 LEU 126 - QG2 THR 74 far 0 88 0 - 4.4-5.2 HB2 LYS 93 - QD2 LEU 72 far 0 51 0 - 4.7-5.3 HB3 LYS 93 - QD2 LEU 72 far 0 31 0 - 5.8-6.5 HB3 LYS 76 - QG2 THR 74 far 0 87 0 - 6.2-6.5 HG LEU 69 - QD2 LEU 72 far 0 66 0 - 6.5-6.7 HB3 LYS 76 - QD2 LEU 126 far 0 100 0 - 6.5-7.1 HB3 LEU 126 - QG1 VAL 80 far 0 96 0 - 6.6-7.0 HG LEU 69 - QG2 THR 74 far 0 88 0 - 6.7-7.2 HB3 LYS 76 - QD2 LEU 72 far 0 66 0 - 6.9-7.8 HB3 LYS 76 - QG1 VAL 80 far 0 96 0 - 8.1-8.7 HB3 LYS 85 - QG1 VAL 80 far 0 95 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 4310 from aliabs.peaks (1.46, 0.81, 22.01 ppm; 2.76 A): 1 out of 16 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 126 - QG2 THR 74 far 0 88 0 - 3.7-4.2 QB ALA 134 - QG1 VAL 80 far 0 74 0 - 3.9-4.1 HG12 ILE 91 - QD2 LEU 72 far 0 41 0 - 6.0-6.2 HB3 LYS 123 - QG2 THR 74 far 0 80 0 - 6.3-7.4 HB3 LEU 29 - QD2 LEU 72 far 0 46 0 - 7.1-8.1 HB2 LYS 76 - QD2 LEU 126 far 0 95 0 - 7.5-8.0 HB2 LYS 76 - QG2 THR 74 far 0 79 0 - 7.6-7.9 HB2 LYS 76 - QD2 LEU 72 far 0 58 0 - 7.7-8.2 HG3 LYS 86 - QG1 VAL 80 far 0 96 0 - 7.8-8.9 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 7.8-8.4 HB3 LEU 66 - QG2 THR 74 far 0 87 0 - 8.4-8.8 HB2 LYS 76 - QG1 VAL 80 far 0 88 0 - 8.5-9.1 HG12 ILE 91 - QG2 THR 74 far 0 58 0 - 8.6-8.7 HG LEU 126 - QG1 VAL 80 far 0 96 0 - 8.8-9.2 HB3 LEU 66 - QD2 LEU 72 far 0 65 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 4311 from aliabs.peaks (0.65, 0.81, 22.01 ppm; 2.50 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 84 88 100 96 1.8-2.2 4304=49, 9492/2.1=29...(29) HB3 LEU 116 - QG2 THR 74 far 0 56 0 - 5.0-5.5 QD2 LEU 79 - QG1 VAL 80 far 0 91 0 - 5.2-5.8 QD2 LEU 79 - QG2 THR 74 far 0 81 0 - 5.8-6.3 QD1 LEU 126 - QG1 VAL 80 far 0 96 0 - 6.4-7.1 QD2 LEU 79 - QD2 LEU 126 far 0 97 0 - 7.9-8.5 QD1 LEU 126 - QD2 LEU 72 far 0 66 0 - 7.9-8.5 QD2 LEU 64 - QD2 LEU 72 far 0 64 0 - 8.0-8.3 QD2 LEU 64 - QG2 THR 74 far 0 86 0 - 8.9-9.4 HB3 LEU 116 - QD2 LEU 72 far 0 39 0 - 9.1-9.9 HB3 LEU 116 - QD2 LEU 126 far 0 71 0 - 9.2-9.9 QD2 LEU 79 - QD2 LEU 72 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4312 from aliabs.peaks (0.81, 0.81, 22.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 QG1 VAL 80 + QG1 VAL 80 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 85 85 - 100 QD2 LEU 72 + QD2 LEU 72 OK 54 54 - 100 Peak 4315 from aliabs.peaks (4.72, 4.72, 57.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 127 + HA SER 127 OK 100 100 - 100 Peak 4316 from aliabs.peaks (3.84, 4.72, 57.07 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HA SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4317 from aliabs.peaks (4.00, 4.72, 57.07 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4320 from aliabs.peaks (4.72, 3.84, 64.70 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB2 SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 117 - HB2 SER 127 far 0 57 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 4321 from aliabs.peaks (3.84, 3.84, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HB2 SER 127 OK 100 100 - 100 Peak 4322 from aliabs.peaks (4.00, 3.84, 64.70 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 127 + HB2 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 113 - HB2 SER 127 far 0 100 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 4325 from aliabs.peaks (4.72, 4.00, 64.70 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 117 - HB3 SER 127 far 0 57 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 4326 from aliabs.peaks (3.84, 4.00, 64.70 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 133 - HB3 SER 127 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 4327 from aliabs.peaks (4.00, 4.00, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HB3 SER 127 OK 100 100 - 100 Peak 4330 from aliabs.peaks (5.28, 5.28, 50.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HA ASN 128 OK 100 100 - 100 Peak 4331 from aliabs.peaks (2.80, 5.28, 50.43 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HA ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 85 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 4332 from aliabs.peaks (3.00, 5.28, 50.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HA ASN 128 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4336 from aliabs.peaks (5.28, 2.80, 39.64 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 4337 from aliabs.peaks (2.80, 2.80, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 128 + HB2 ASN 128 OK 100 100 - 100 Peak 4338 from aliabs.peaks (3.00, 2.80, 39.64 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB2 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4342 from aliabs.peaks (5.28, 3.00, 39.64 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4343 from aliabs.peaks (2.80, 3.00, 39.64 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HB3 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 130 - HB3 ASN 128 far 8 85 10 - 3.1-4.9 Violated in 0 structures by 0.00 A. Peak 4344 from aliabs.peaks (3.00, 3.00, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB3 ASN 128 OK 100 100 - 100 Peak 4347 from aliabs.peaks (5.28, 3.92, 50.80 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4348 from aliabs.peaks (3.92, 5.28, 50.43 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.7 4347=100, 1.8/4349=77...(38) HD3 PRO 129 + HA ASN 128 OK 73 73 100 100 2.4-2.6 3.8=98, 1.8/4347=78...(36) Violated in 0 structures by 0.00 A. Peak 4349 from aliabs.peaks (5.28, 3.95, 50.80 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.4-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4350 from aliabs.peaks (3.95, 5.28, 50.43 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA ASN 128 OK 100 100 100 100 2.4-2.6 4349=100, 1.8/4347=76...(36) HD2 PRO 129 + HA ASN 128 OK 73 73 100 100 2.3-2.7 3.8=93, 1.8/4349=75...(38) Violated in 0 structures by 0.00 A. Peak 4351 from aliabs.peaks (4.63, 3.92, 50.80 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4352 from aliabs.peaks (2.09, 3.92, 50.80 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD2 PRO 129 far 0 100 0 - 6.3-8.6 HG2 GLU 122 - HD2 PRO 129 far 0 99 0 - 8.8-12.3 HG2 PRO 118 - HD2 PRO 129 far 0 83 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 4353 from aliabs.peaks (2.60, 3.92, 50.80 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 100 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 4354 from aliabs.peaks (2.17, 3.92, 50.80 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4355 from aliabs.peaks (2.26, 3.92, 50.80 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 5.7-8.4 HG3 GLU 120 - HD2 PRO 129 far 0 68 0 - 7.0-10.4 HG2 GLU 120 - HD2 PRO 129 far 0 83 0 - 7.0-11.7 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 4356 from aliabs.peaks (3.92, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 129 + HD2 PRO 129 OK 100 100 - 100 Peak 4357 from aliabs.peaks (3.95, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HD2 PRO 129 + HD2 PRO 129 OK 73 73 - 100 Reference assignment not found: HD3 PRO 129 - HD2 PRO 129 Peak 4359 from aliabs.peaks (4.63, 3.95, 50.80 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4360 from aliabs.peaks (2.09, 3.95, 50.80 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD3 PRO 129 far 0 100 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 4361 from aliabs.peaks (2.60, 3.95, 50.80 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 0 100 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 4362 from aliabs.peaks (2.17, 3.95, 50.80 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4363 from aliabs.peaks (2.26, 3.95, 50.80 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 131 - HD3 PRO 129 far 14 97 15 - 4.8-9.2 HG2 MET 113 - HD3 PRO 129 far 0 96 0 - 8.1-12.6 HG3 GLU 120 - HD3 PRO 129 far 0 68 0 - 8.5-10.1 HG2 GLU 120 - HD3 PRO 129 far 0 83 0 - 8.6-11.5 HB3 MET 113 - HD3 PRO 129 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4364 from aliabs.peaks (3.92, 3.95, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HD3 PRO 129 + HD3 PRO 129 OK 73 73 - 100 Reference assignment not found: HD2 PRO 129 - HD3 PRO 129 Peak 4365 from aliabs.peaks (3.95, 3.95, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 129 + HD3 PRO 129 OK 100 100 - 100 Peak 4367 from aliabs.peaks (4.63, 4.63, 65.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HA PRO 129 OK 100 100 - 100 Peak 4368 from aliabs.peaks (2.09, 4.63, 65.40 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 129 + HA PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 131 - HA PRO 129 far 0 100 0 - 5.9-7.7 HG2 PRO 118 - HA PRO 129 far 0 83 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 4369 from aliabs.peaks (2.60, 4.63, 65.40 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HA PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HA PRO 129 far 0 100 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 4370 from aliabs.peaks (2.17, 4.63, 65.40 ppm; 4.20 A increased from 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HA PRO 129 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 MET 113 - HA PRO 129 far 0 90 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 4371 from aliabs.peaks (2.26, 4.63, 65.40 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 MET 113 - HA PRO 129 far 0 96 0 - 5.2-8.7 HG2 GLU 131 - HA PRO 129 far 0 97 0 - 5.5-8.2 HB3 MET 113 - HA PRO 129 far 0 99 0 - 6.5-8.6 HG2 GLU 120 - HA PRO 129 far 0 83 0 - 7.2-10.4 HG3 GLU 120 - HA PRO 129 far 0 68 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 4372 from aliabs.peaks (3.92, 4.63, 65.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 129 + HA PRO 129 OK 73 73 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4373 from aliabs.peaks (3.95, 4.63, 65.40 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 129 + HA PRO 129 OK 73 73 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4375 from aliabs.peaks (4.63, 2.09, 31.98 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 32 - HB3 LYS 36 far 0 69 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 4376 from aliabs.peaks (2.09, 2.09, 31.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HB2 PRO 129 OK 100 100 - 100 HB3 LYS 36 + HB3 LYS 36 OK 68 68 - 100 Peak 4377 from aliabs.peaks (2.60, 2.09, 31.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 120 - HB2 PRO 129 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 4378 from aliabs.peaks (2.17, 2.09, 31.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HG LEU 29 - HB3 LYS 36 far 0 59 0 - 7.2-8.9 HB2 MET 113 - HB2 PRO 129 far 0 90 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 4379 from aliabs.peaks (2.26, 2.09, 31.98 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 37 - HB3 LYS 36 far 0 44 0 - 4.5-6.2 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 6.5-10.7 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 6.9-9.9 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 8.0-10.0 HG2 GLU 120 - HB2 PRO 129 far 0 83 0 - 8.9-12.4 HG3 GLU 120 - HB2 PRO 129 far 0 68 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 4380 from aliabs.peaks (3.92, 2.09, 31.98 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 73 73 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 52 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 4381 from aliabs.peaks (3.95, 2.09, 31.98 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 73 73 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 78 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 4383 from aliabs.peaks (4.63, 2.60, 31.98 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4384 from aliabs.peaks (2.09, 2.60, 31.98 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HB3 PRO 129 far 0 83 0 - 7.6-9.8 HB2 GLU 131 - HB3 PRO 129 far 0 100 0 - 7.9-9.5 HD2 ARG 49 - HB3 PRO 129 far 0 100 0 - 8.9-12.4 HG2 GLU 122 - HB3 PRO 129 far 0 99 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 4385 from aliabs.peaks (2.60, 2.60, 31.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HB3 PRO 129 OK 100 100 - 100 Peak 4386 from aliabs.peaks (2.17, 2.60, 31.98 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HB3 PRO 129 far 0 90 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 4387 from aliabs.peaks (2.26, 2.60, 31.98 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 5.8-10.1 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.1-10.2 HG2 GLU 120 - HB3 PRO 129 far 0 83 0 - 7.2-10.8 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 7.4-9.3 HG3 GLU 120 - HB3 PRO 129 far 0 68 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 4388 from aliabs.peaks (3.92, 2.60, 31.98 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4389 from aliabs.peaks (3.95, 2.60, 31.98 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4391 from aliabs.peaks (4.63, 2.17, 27.79 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 129 + HG2 PRO 129 OK 100 100 100 100 4.0-4.0 3.8=100 HA LEU 87 - HB3 LYS 86 far 8 55 15 - 4.6-5.5 HA ASN 139 - HB3 LYS 86 far 0 45 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 4392 from aliabs.peaks (2.09, 2.17, 27.79 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 GLU 142 - HB3 LYS 86 far 0 53 0 - 7.9-9.6 HB2 GLU 131 - HG2 PRO 129 far 0 100 0 - 8.5-9.8 HG2 GLU 122 - HG2 PRO 129 far 0 99 0 - 8.7-11.2 HG2 PRO 118 - HG2 PRO 129 far 0 83 0 - 9.0-11.0 HD2 ARG 49 - HG2 PRO 129 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 4393 from aliabs.peaks (2.60, 2.17, 27.79 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HG2 PRO 129 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4394 from aliabs.peaks (2.17, 2.17, 27.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG2 PRO 129 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 52 52 - 100 Peak 4395 from aliabs.peaks (2.26, 2.17, 27.79 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HG3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 7.1-10.6 HG3 GLU 142 - HB3 LYS 86 far 0 51 0 - 7.4-11.3 HG3 GLU 90 - HB3 LYS 86 far 0 55 0 - 7.9-9.4 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 8.1-12.3 HG2 GLU 90 - HB3 LYS 86 far 0 52 0 - 8.2-9.2 HG2 GLU 120 - HG2 PRO 129 far 0 83 0 - 8.4-12.1 HG3 GLU 120 - HG2 PRO 129 far 0 68 0 - 8.7-11.0 HB3 MET 113 - HG2 PRO 129 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 4396 from aliabs.peaks (3.92, 2.17, 27.79 ppm; 4.27 A): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 33 33 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4397 from aliabs.peaks (3.95, 2.17, 27.79 ppm; 4.09 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 57 57 100 100 2.3-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.5-9.9 HA3 GLY 143 - HB3 LYS 86 far 0 47 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 4399 from aliabs.peaks (4.63, 2.26, 27.79 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4400 from aliabs.peaks (2.09, 2.26, 27.79 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 131 - HG3 PRO 129 far 0 100 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 4401 from aliabs.peaks (2.60, 2.26, 27.79 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4402 from aliabs.peaks (2.17, 2.26, 27.79 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4403 from aliabs.peaks (2.26, 2.26, 27.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 129 + HG3 PRO 129 OK 100 100 - 100 Peak 4404 from aliabs.peaks (3.92, 2.26, 27.79 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 73 73 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4405 from aliabs.peaks (3.95, 2.26, 27.79 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 73 73 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4408 from aliabs.peaks (4.57, 4.57, 55.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HA ASN 130 OK 100 100 - 100 HA HIS 10 + HA HIS 10 OK 75 75 - 100 Peak 4409 from aliabs.peaks (2.82, 4.57, 55.90 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HA ASN 130 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 85 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 4410 from aliabs.peaks (2.94, 4.57, 55.90 ppm; 2.92 A increased from 2.75 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 130 + HA ASN 130 OK 100 100 100 100 2.6-2.9 3.0=89, 1.8/4418=64...(14) HB3 HIS 14 - HA HIS 10 far 0 73 0 - 7.9-14.1 HE2 LYS 61 - HA HIS 10 far 0 63 0 - 8.3-14.5 HE3 LYS 61 - HA HIS 10 far 0 55 0 - 8.5-13.9 Violated in 3 structures by 0.00 A. Peak 4415 from aliabs.peaks (2.14, 4.57, 55.90 ppm; 4.69 A increased from 4.17 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HA ASN 130 OK 93 100 100 93 3.7-4.7 4.0/4414=62, 4529=48...(5) * HB2 GLN 133 + HA ASN 130 OK 93 100 100 93 3.7-4.7 4.0/4414=62, 4529=48...(5) Violated in 0 structures by 0.00 A. Peak 4416 from aliabs.peaks (2.14, 4.57, 55.90 ppm; 4.69 A increased from 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HA ASN 130 OK 93 100 100 93 3.7-4.7 4.0/4414=62, 4529=48...(5) HB2 GLN 133 + HA ASN 130 OK 93 100 100 93 3.7-4.7 4.0/4414=62, 4529=48...(5) Violated in 0 structures by 0.00 A. Peak 4418 from aliabs.peaks (4.57, 2.82, 37.39 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4419 from aliabs.peaks (2.82, 2.82, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 130 + HB2 ASN 130 OK 100 100 - 100 Peak 4420 from aliabs.peaks (2.94, 2.82, 37.39 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB2 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4425 from aliabs.peaks (4.57, 2.94, 37.39 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4426 from aliabs.peaks (2.82, 2.94, 37.39 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HB3 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 128 - HB3 ASN 130 far 0 85 0 - 4.1-6.3 Violated in 0 structures by 0.00 A. Peak 4427 from aliabs.peaks (2.94, 2.94, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB3 ASN 130 OK 100 100 - 100 Peak 4432 from aliabs.peaks (4.14, 4.14, 58.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + HA GLU 131 OK 100 100 - 100 Peak 4433 from aliabs.peaks (2.09, 4.14, 58.26 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 100 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 4434 from aliabs.peaks (2.47, 4.14, 58.26 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.3-2.8 3.0=100 HG3 GLU 131 + HA GLU 131 OK 93 93 100 100 2.0-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 4435 from aliabs.peaks (2.27, 4.14, 58.26 ppm; 3.69 A increased from 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 3.1-3.9 4455=100, 1.8/4462=70...(18) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 7.5-7.9 Violated in 3 structures by 0.02 A. Peak 4436 from aliabs.peaks (2.46, 4.14, 58.26 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.7 4462=97, 1.8/4455=76...(24) HB3 GLU 131 + HA GLU 131 OK 93 93 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4439 from aliabs.peaks (1.48, 4.14, 58.26 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA GLU 131 OK 100 100 100 100 2.4-2.6 4574=100, 7723/7711=52...(10) Violated in 0 structures by 0.00 A. Peak 4441 from aliabs.peaks (4.14, 2.09, 30.00 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 145 - HB3 GLU 142 far 0 66 0 - 6.0-11.6 HA LEU 126 - HB2 GLU 131 far 0 100 0 - 9.2-11.1 HA3 GLY 125 - HB2 GLU 131 far 0 97 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 4442 from aliabs.peaks (2.09, 2.09, 30.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 131 + HB2 GLU 131 OK 100 100 - 100 HB3 LYS 61 + HB3 LYS 61 OK 97 97 - 100 HB3 GLU 142 + HB3 GLU 142 OK 80 80 - 100 Peak 4443 from aliabs.peaks (2.47, 2.09, 30.00 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 131 + HB2 GLU 131 OK 93 93 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4444 from aliabs.peaks (2.27, 2.09, 30.00 ppm; 4.70 A): 3 out of 8 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 142 + HB3 GLU 142 OK 85 85 100 100 2.5-3.0 3.0=100 HG2 GLN 62 + HB3 LYS 61 OK 41 89 95 48 4.6-5.5 4.9/6578=23, 8329/3.8=17...(4) HG3 GLN 62 - HB3 LYS 61 far 4 88 5 - 5.1-6.4 HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 7.4-8.6 HG3 GLU 81 - HB2 GLU 131 far 0 85 0 - 8.2-10.8 HG2 MET 113 - HB2 GLU 131 far 0 76 0 - 9.3-13.3 HB3 MET 113 - HB2 GLU 131 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4445 from aliabs.peaks (2.46, 2.09, 30.00 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 131 + HB2 GLU 131 OK 93 93 100 100 1.8-1.8 1.8=100 HG2 MET 11 - HB3 LYS 61 far 0 83 0 - 5.8-10.0 Violated in 0 structures by 0.00 A. Peak 4448 from aliabs.peaks (4.14, 2.47, 30.00 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.3-2.8 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 4449 from aliabs.peaks (2.09, 2.47, 30.00 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HB3 GLU 131 far 0 100 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 4450 from aliabs.peaks (2.47, 2.47, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 131 + HB3 GLU 131 OK 100 100 - 100 Peak 4451 from aliabs.peaks (2.27, 2.47, 30.00 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 PRO 129 - HB3 GLU 131 far 0 97 0 - 6.4-8.8 HG3 GLU 81 - HB3 GLU 131 far 0 85 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4452 from aliabs.peaks (2.46, 2.47, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HB3 GLU 131 + HB3 GLU 131 OK 93 93 - 100 Reference assignment not found: HG3 GLU 131 - HB3 GLU 131 Peak 4455 from aliabs.peaks (4.14, 2.27, 36.81 ppm; 4.15 A): 3 out of 11 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.1-3.9 4.2=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.3-3.8 3.8=100 HA GLU 120 + HG3 GLU 120 OK 56 56 100 100 2.5-3.5 3.8=100 HA LYS 76 - HG3 GLU 75 poor 12 61 20 - 4.5-5.0 HA3 GLY 125 - HG3 GLU 120 far 11 71 15 - 4.5-6.5 HA LEU 126 - HG3 GLU 120 far 0 75 0 - 5.6-6.1 HA3 GLY 125 - HG2 GLU 120 far 0 88 0 - 6.1-8.1 HA ARG 145 - HG3 GLU 142 far 0 68 0 - 6.6-12.5 HA LEU 126 - HG2 GLU 120 far 0 92 0 - 6.9-7.9 HA LEU 126 - HG2 GLU 131 far 0 100 0 - 9.0-10.1 HA3 GLY 125 - HG2 GLU 131 far 0 97 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 4456 from aliabs.peaks (2.09, 2.27, 36.81 ppm; 4.39 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 142 + HG3 GLU 142 OK 82 82 100 100 2.5-3.0 3.0=100 HG2 PRO 118 - HG2 GLU 120 far 0 70 0 - 6.9-10.5 HB2 PRO 129 - HG2 GLU 131 far 0 100 0 - 6.9-9.9 HG2 PRO 118 - HG3 GLU 120 far 0 55 0 - 8.4-10.5 HG2 GLU 122 - HG2 GLU 120 far 0 91 0 - 8.7-11.4 HB2 PRO 129 - HG2 GLU 120 far 0 93 0 - 8.9-12.4 HG2 GLU 122 - HG3 GLU 120 far 0 74 0 - 9.0-10.2 HB2 PRO 129 - HG3 GLU 120 far 0 77 0 - 9.6-11.6 HD2 ARG 49 - HG2 GLU 120 far 0 93 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 4457 from aliabs.peaks (2.47, 2.27, 36.81 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLU 131 + HG2 GLU 131 OK 93 93 100 100 1.8-1.8 1.8=100 HG3 GLU 131 - HG3 GLU 120 far 0 66 0 - 9.1-13.3 HG3 GLU 131 - HG2 GLU 120 far 0 83 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 4458 from aliabs.peaks (2.27, 2.27, 36.81 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HG2 GLU 131 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 89 89 - 100 HG3 GLU 142 + HG3 GLU 142 OK 87 87 - 100 HG3 GLU 120 + HG3 GLU 120 OK 65 65 - 100 HG3 GLU 75 + HG3 GLU 75 OK 58 58 - 100 Peak 4459 from aliabs.peaks (2.46, 2.27, 36.81 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 131 + HG2 GLU 131 OK 93 93 100 100 2.3-3.0 2.9=100 HG3 GLU 131 - HG3 GLU 120 far 0 77 0 - 9.1-13.3 HG3 GLU 131 - HG2 GLU 120 far 0 93 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 4462 from aliabs.peaks (4.14, 2.46, 36.81 ppm; 3.84 A increased from 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.0-3.7 4.2=79, 4455/1.8=78...(23) HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.0-13.3 HA LEU 126 - HG3 GLU 131 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 4463 from aliabs.peaks (2.09, 2.46, 36.81 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 PRO 129 - HG3 GLU 131 far 0 100 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 4464 from aliabs.peaks (2.47, 2.46, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HG3 GLU 131 + HG3 GLU 131 OK 93 93 - 100 Reference assignment not found: HB3 GLU 131 - HG3 GLU 131 Peak 4465 from aliabs.peaks (2.27, 2.46, 36.81 ppm; 3.00 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.6-9.0 HG2 MET 113 - HG3 GLU 131 far 0 76 0 - 8.6-14.2 HG3 GLU 81 - HG3 GLU 131 far 0 85 0 - 9.0-10.0 HG3 GLU 120 - HG3 GLU 131 far 0 92 0 - 9.1-13.3 HG2 GLU 120 - HG3 GLU 131 far 0 98 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 4466 from aliabs.peaks (2.46, 2.46, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 131 + HG3 GLU 131 OK 100 100 - 100 Peak 4469 from aliabs.peaks (4.08, 4.08, 57.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 132 + HA LEU 132 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 70 70 - 100 HA LEU 26 + HA LEU 26 OK 47 47 - 100 Peak 4470 from aliabs.peaks (1.26, 4.08, 57.69 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 4471 from aliabs.peaks (1.94, 4.08, 57.69 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 LYS 34 + HA LYS 34 OK 42 42 100 100 2.9-2.9 3.0=100 HG13 ILE 83 - HA LEU 132 far 0 98 0 - 5.6-6.8 HB ILE 136 - HA LEU 132 far 0 100 0 - 6.2-6.5 QE MET 68 - HA LEU 26 far 0 36 0 - 8.7-9.0 HG3 PRO 12 - HA LEU 26 far 0 47 0 - 9.6-23.5 Violated in 0 structures by 0.00 A. Peak 4472 from aliabs.peaks (1.38, 4.08, 57.69 ppm; 4.36 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 132 + HA LEU 132 OK 100 100 100 100 3.4-3.5 3.7=100 HG2 LYS 36 - HA LYS 34 far 2 42 5 - 4.2-6.5 HB2 ARG 35 - HA LYS 34 far 0 37 0 - 5.4-6.2 HB3 LEU 39 - HA LEU 26 far 0 56 0 - 5.6-6.3 HB2 ARG 35 - HA LEU 26 far 0 28 0 - 5.9-8.0 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 7.7-9.8 HB VAL 82 - HA LEU 132 far 0 93 0 - 8.1-8.6 HB2 LEU 69 - HA LEU 26 far 0 54 0 - 8.6-9.1 HB2 ARG 109 - HA LEU 132 far 0 96 0 - 9.0-10.3 HG2 LYS 36 - HA LEU 26 far 0 33 0 - 9.3-11.2 HG LEU 116 - HA LEU 26 far 0 31 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4473 from aliabs.peaks (0.41, 4.08, 57.69 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HA LEU 132 OK 100 100 100 100 3.9-4.0 3.8=100 QG2 VAL 82 - HA LEU 132 far 0 63 0 - 8.4-8.7 Violated in 1 structures by 0.00 A. Peak 4474 from aliabs.peaks (0.60, 4.08, 57.69 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 132 + HA LEU 132 OK 100 100 100 100 2.0-2.5 4511=100, 8755/8748=59...(19) QD1 LEU 66 - HA LEU 26 far 0 56 0 - 6.6-7.4 QG1 VAL 71 - HA LYS 34 far 0 67 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4477 from aliabs.peaks (1.54, 4.08, 57.69 ppm; 3.71 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 135 + HA LEU 132 OK 100 100 100 100 2.7-3.0 4586=100, 9628/4511=67...(15) HB2 LEU 29 - HA LEU 26 poor 14 55 25 - 4.2-4.7 HB3 LEU 79 - HA LEU 132 far 0 97 0 - 5.2-6.0 HG2 ARG 109 - HA LEU 132 far 0 73 0 - 6.7-7.9 HG3 PRO 57 - HA LEU 26 far 0 41 0 - 9.0-10.0 HB2 LEU 29 - HA LYS 34 far 0 69 0 - 9.3-11.6 HG3 LYS 85 - HA LEU 132 far 0 98 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4479 from aliabs.peaks (4.08, 1.26, 40.08 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-2.3 2.9=100 HD3 PRO 118 - HB2 LEU 132 far 0 96 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 4480 from aliabs.peaks (1.26, 1.26, 40.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB2 LEU 132 OK 100 100 - 100 Peak 4481 from aliabs.peaks (1.94, 1.26, 40.08 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 132 + HB2 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 83 - HB2 LEU 132 far 0 98 0 - 6.2-7.5 HB ILE 136 - HB2 LEU 132 far 0 100 0 - 7.2-7.6 HB2 PRO 118 - HB2 LEU 132 far 0 99 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 4482 from aliabs.peaks (1.38, 1.26, 40.08 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 132 + HB2 LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 82 - HB2 LEU 132 far 0 93 0 - 8.6-9.0 HB2 ARG 109 - HB2 LEU 132 far 0 96 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4483 from aliabs.peaks (0.41, 1.26, 40.08 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-2.6 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 63 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 4484 from aliabs.peaks (0.60, 1.26, 40.08 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4487 from aliabs.peaks (4.08, 1.94, 40.08 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB3 LEU 132 OK 100 100 100 100 3.0-3.0 2.9=100 HD3 PRO 118 - HB3 LEU 132 far 0 96 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 4488 from aliabs.peaks (1.26, 1.94, 40.08 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4489 from aliabs.peaks (1.94, 1.94, 40.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 132 + HB3 LEU 132 OK 100 100 - 100 Peak 4490 from aliabs.peaks (1.38, 1.94, 40.08 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 ARG 109 - HB3 LEU 132 far 0 96 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4491 from aliabs.peaks (0.41, 1.94, 40.08 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4492 from aliabs.peaks (0.60, 1.94, 40.08 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB3 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 4495 from aliabs.peaks (4.08, 1.38, 26.96 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 132 + HG LEU 132 OK 100 100 100 100 3.4-3.5 3.7=100 HD3 PRO 118 - HG2 ARG 49 far 5 51 10 - 4.9-6.8 HA PRO 52 - HG2 ARG 49 far 0 32 0 - 5.9-7.0 HD3 PRO 118 - HG LEU 132 far 0 96 0 - 8.5-10.7 HA VAL 53 - HG2 ARG 49 far 0 57 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 4496 from aliabs.peaks (1.26, 1.38, 26.96 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HG LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4497 from aliabs.peaks (1.94, 1.38, 26.96 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 PRO 118 - HG2 ARG 49 far 3 55 5 - 4.2-6.0 HB ILE 136 - HG LEU 132 far 0 100 0 - 4.6-5.2 HG13 ILE 83 - HG LEU 132 far 0 98 0 - 6.6-7.1 HG2 PRO 52 - HG2 ARG 49 far 0 57 0 - 7.4-9.2 HB3 PRO 52 - HG2 ARG 49 far 0 57 0 - 8.1-9.3 HB3 GLU 122 - HG2 ARG 49 far 0 49 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 4498 from aliabs.peaks (1.38, 1.38, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HG LEU 132 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 42 42 - 100 Peak 4499 from aliabs.peaks (0.41, 1.38, 26.96 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 82 - HG LEU 132 far 0 63 0 - 9.7-9.9 QD2 LEU 132 - HG2 ARG 49 far 0 57 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4500 from aliabs.peaks (0.60, 1.38, 26.96 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG2 ARG 49 far 0 57 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4503 from aliabs.peaks (4.08, 0.41, 25.33 ppm; 4.16 A increased from 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD2 LEU 132 OK 100 100 100 100 3.9-4.0 3.8=100 HD3 PRO 118 - QD2 LEU 132 far 0 96 0 - 5.2-6.9 Violated in 0 structures by 0.00 A. Peak 4504 from aliabs.peaks (1.26, 0.41, 25.33 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.2-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 4505 from aliabs.peaks (1.94, 0.41, 25.33 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.5 3.2=100 HB ILE 136 - QD2 LEU 132 far 0 100 0 - 5.5-6.1 HG13 ILE 83 - QD2 LEU 132 far 0 98 0 - 5.8-6.4 HB2 PRO 118 - QD2 LEU 132 far 0 99 0 - 6.8-9.2 HB3 GLU 122 - QD2 LEU 132 far 0 93 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 4506 from aliabs.peaks (1.38, 0.41, 25.33 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD2 LEU 132 far 0 96 0 - 6.6-7.7 HB VAL 82 - QD2 LEU 132 far 0 93 0 - 7.5-8.2 HG LEU 116 - QD2 LEU 132 far 0 68 0 - 8.3-9.5 HG2 ARG 49 - QD2 LEU 132 far 0 85 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4507 from aliabs.peaks (0.41, 0.41, 25.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + QD2 LEU 132 OK 100 100 - 100 Peak 4508 from aliabs.peaks (0.60, 0.41, 25.33 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QD2 LEU 132 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4511 from aliabs.peaks (4.08, 0.60, 23.67 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.0-2.5 4474=100, 8748/8755=58...(19) HD3 PRO 118 - QD1 LEU 132 far 0 96 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 4512 from aliabs.peaks (1.26, 0.60, 23.67 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4513 from aliabs.peaks (1.94, 0.60, 23.67 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 132 + QD1 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 83 + QD1 LEU 132 OK 97 98 100 99 3.7-4.1 2.1/10004=87...(18) HB ILE 136 - QD1 LEU 132 far 0 100 0 - 4.4-4.5 HB2 ARG 140 - QD1 LEU 132 far 0 97 0 - 8.8-9.6 HB2 PRO 118 - QD1 LEU 132 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 4514 from aliabs.peaks (1.38, 0.60, 23.67 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD1 LEU 132 far 0 96 0 - 5.2-6.4 HB VAL 82 - QD1 LEU 132 far 0 93 0 - 5.9-6.1 HG LEU 116 - QD1 LEU 132 far 0 68 0 - 9.0-9.9 HG2 LYS 86 - QD1 LEU 132 far 0 95 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4515 from aliabs.peaks (0.41, 0.60, 23.67 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 82 - QD1 LEU 132 far 0 63 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 4516 from aliabs.peaks (0.60, 0.60, 23.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + QD1 LEU 132 OK 100 100 - 100 Peak 4519 from aliabs.peaks (3.84, 3.84, 58.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + HA GLN 133 OK 100 100 - 100 Peak 4520 from aliabs.peaks (2.14, 3.84, 58.15 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4521 from aliabs.peaks (2.14, 3.84, 58.15 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 * HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4522 from aliabs.peaks (2.42, 3.84, 58.15 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 4.0=87, 4557/3.6=49...(24) * HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.6-3.9 4.0=87, 3.5/7703=46...(21) Violated in 0 structures by 0.00 A. Peak 4523 from aliabs.peaks (2.42, 3.84, 58.15 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 4.0=87, 4566/3.6=49...(24) HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.6-3.9 4.0=87, 3.5/7703=46...(21) Violated in 0 structures by 0.00 A. Peak 4528 from aliabs.peaks (1.93, 3.84, 58.15 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 136 + HA GLN 133 OK 100 100 100 100 2.9-3.0 4602=85, 2.5/9666=72...(17) HB3 LEU 132 - HA GLN 133 far 0 100 0 - 4.4-4.7 HG13 ILE 83 - HA GLN 133 far 0 99 0 - 8.0-8.5 HB2 ARG 140 - HA GLN 133 far 0 99 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4529 from aliabs.peaks (4.57, 2.14, 27.86 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: HA ASN 130 + HB3 GLN 133 OK 97 100 100 97 3.7-4.7 4414/4.0=77, 7710/4.5=54...(5) * HA ASN 130 + HB2 GLN 133 OK 97 100 100 97 3.7-4.7 4414/4.0=77, 7710/4.5=54...(5) Violated in 0 structures by 0.00 A. Peak 4531 from aliabs.peaks (3.84, 2.14, 27.86 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 127 - HB2 GLN 133 far 0 100 0 - 9.5-11.2 HA THR 110 - HB2 GLN 133 far 0 71 0 - 9.6-11.0 HB2 SER 127 - HB3 GLN 133 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 4532 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Peak 4533 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Reference assignment not found: HB3 GLN 133 - HB2 GLN 133 Peak 4534 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4535 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 4539 from aliabs.peaks (4.57, 2.14, 27.86 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HB3 GLN 133 OK 97 100 100 97 3.7-4.7 4414/4.0=77, 7710/4.5=54...(5) HA ASN 130 + HB2 GLN 133 OK 97 100 100 97 3.7-4.7 4414/4.0=77, 7710/4.5=54...(5) Violated in 0 structures by 0.00 A. Peak 4541 from aliabs.peaks (3.84, 2.14, 27.86 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 SER 127 - HB2 GLN 133 far 0 100 0 - 9.5-11.2 HA THR 110 - HB2 GLN 133 far 0 71 0 - 9.6-11.0 HB2 SER 127 - HB3 GLN 133 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 4542 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Reference assignment not found: HB2 GLN 133 - HB3 GLN 133 Peak 4543 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Peak 4544 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4545 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 4550 from aliabs.peaks (3.84, 2.42, 33.16 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 4.0=81, 3.6/4557=47...(24) * HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.6-3.9 4.0=81, 7703/3.5=44...(21) HA3 GLY 50 - HG2 GLN 47 far 0 81 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 81 0 - 6.4-7.3 HA THR 110 - HG3 GLN 133 far 0 71 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 4551 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 7 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HB VAL 53 - HG2 GLN 47 far 0 93 0 - 7.9-9.2 HB VAL 53 - HG3 GLN 47 far 0 93 0 - 8.1-9.4 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4552 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 7 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB VAL 53 - HG2 GLN 47 far 0 91 0 - 7.9-9.2 HB VAL 53 - HG3 GLN 47 far 0 91 0 - 8.1-9.4 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4553 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Peak 4554 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Reference assignment not found: HG3 GLN 133 - HG2 GLN 133 Peak 4559 from aliabs.peaks (3.84, 2.42, 33.16 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 4.0=81, 3.6/4566=47...(24) HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.6-3.9 4.0=81, 7703/3.5=44...(21) HA3 GLY 50 - HG2 GLN 47 far 0 80 0 - 5.2-8.4 HA3 GLY 50 - HG3 GLN 47 far 0 80 0 - 6.4-7.3 HA LEU 66 - HG3 GLN 25 far 0 53 0 - 8.4-10.1 HA THR 110 - HG3 GLN 133 far 0 71 0 - 8.9-11.8 HA LYS 36 - HG3 GLN 25 far 0 41 0 - 9.5-11.3 HA MET 68 - HG3 GLN 25 far 0 41 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4560 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 46 0 - 4.3-6.2 HB VAL 53 - HG2 GLN 47 far 0 92 0 - 7.9-9.2 HB VAL 53 - HG3 GLN 47 far 0 92 0 - 8.1-9.4 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4561 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 47 0 - 4.3-6.2 HB VAL 53 - HG2 GLN 47 far 0 90 0 - 7.9-9.2 HB VAL 53 - HG3 GLN 47 far 0 90 0 - 8.1-9.4 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4562 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 25 + HG3 GLN 25 OK 38 38 - 100 Reference assignment not found: HG2 GLN 133 - HG3 GLN 133 Peak 4563 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 25 + HG3 GLN 25 OK 40 40 - 100 Peak 4568 from aliabs.peaks (4.21, 4.21, 54.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + HA ALA 134 OK 100 100 - 100 Peak 4569 from aliabs.peaks (1.48, 4.21, 54.28 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4572 from aliabs.peaks (2.69, 4.21, 54.28 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HA ALA 134 OK 100 100 100 100 3.3-3.9 4651=100, 1.8/4573=80...(11) HB2 ASN 84 - HA ALA 134 far 0 60 0 - 9.5-10.5 Violated in 1 structures by 0.01 A. Peak 4573 from aliabs.peaks (2.76, 4.21, 54.28 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ALA 134 OK 100 100 100 100 2.8-3.1 4657=96, 1.8/4651=71...(11) Violated in 0 structures by 0.00 A. Peak 4574 from aliabs.peaks (4.14, 1.48, 17.85 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.96: * HA GLU 131 + QB ALA 134 OK 96 100 100 96 2.4-2.6 4439=78, 7711/4575=36...(9) Violated in 0 structures by 0.00 A. Peak 4576 from aliabs.peaks (4.21, 1.48, 17.85 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 141 - QB ALA 134 far 0 71 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4577 from aliabs.peaks (1.48, 1.48, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + QB ALA 134 OK 100 100 - 100 Peak 4580 from aliabs.peaks (4.26, 4.26, 54.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 135 + HA ALA 135 OK 100 100 - 100 HA LEU 95 + HA LEU 95 OK 68 68 - 100 Peak 4581 from aliabs.peaks (1.54, 4.26, 54.53 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 135 + HA ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 - HA LEU 95 far 0 77 0 - 4.3-6.7 HG2 LYS 93 - HA LEU 95 far 0 77 0 - 7.6-8.9 HG2 ARG 109 - HA ALA 135 far 0 73 0 - 7.9-8.6 HG3 LYS 85 - HA ALA 135 far 0 98 0 - 8.7-9.1 HB3 LEU 79 - HA ALA 135 far 0 97 0 - 9.5-10.2 HD2 LYS 85 - HA ALA 135 far 0 63 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4584 from aliabs.peaks (4.00, 4.26, 54.53 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.99: HB3 SER 138 + HA ALA 135 OK 95 100 100 95 2.7-3.1 9721/2.1=48, 4.0/4583=47...(9) * HB2 SER 138 + HA ALA 135 OK 88 100 100 88 3.9-4.5 4.0/4583=47, ~9721=34...(7) HA LEU 69 - HA LEU 95 far 0 71 0 - 6.7-6.9 HB3 SER 127 - HA ALA 135 far 0 100 0 - 8.6-9.4 HA VAL 63 - HA LEU 95 far 0 47 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4585 from aliabs.peaks (4.00, 4.26, 54.53 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.99: * HB3 SER 138 + HA ALA 135 OK 95 100 100 95 2.7-3.1 9721/2.1=48, 4.0/4583=47...(9) HB2 SER 138 + HA ALA 135 OK 88 100 100 88 3.9-4.5 4.0/4583=47, ~9721=34...(7) HA LEU 69 - HA LEU 95 far 0 72 0 - 6.7-6.9 HB3 SER 127 - HA ALA 135 far 0 100 0 - 8.6-9.4 HA VAL 63 - HA LEU 95 far 0 49 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4586 from aliabs.peaks (4.08, 1.54, 18.21 ppm; 3.25 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 132 + QB ALA 135 OK 99 100 100 99 2.7-3.0 4477=69, 4511/9628=53...(15) Violated in 0 structures by 0.00 A. Peak 4588 from aliabs.peaks (4.26, 1.54, 18.21 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 135 + QB ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 138 - QB ALA 135 far 0 99 0 - 6.5-6.6 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 4589 from aliabs.peaks (1.54, 1.54, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 135 + QB ALA 135 OK 100 100 - 100 Peak 4592 from aliabs.peaks (3.71, 3.71, 64.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HA ILE 136 OK 100 100 - 100 Peak 4593 from aliabs.peaks (1.93, 3.71, 64.37 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 140 - HA ILE 136 far 0 99 0 - 5.3-6.2 HG13 ILE 83 - HA ILE 136 far 0 99 0 - 5.6-6.0 HB3 LEU 132 - HA ILE 136 far 0 100 0 - 8.4-8.7 HB2 LYS 86 - HA ILE 136 far 0 95 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 4594 from aliabs.peaks (0.89, 3.71, 64.37 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.4 4612=100, 2.3/4595=50...(28) QG2 ILE 83 + HA ILE 136 OK 56 60 100 93 1.9-2.2 7748/2.9=46...(17) QG2 VAL 80 - HA ILE 136 far 0 96 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 4595 from aliabs.peaks (1.00, 3.71, 64.37 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.3 4620=90, 2.3/4612=78...(19) Violated in 0 structures by 0.00 A. Peak 4596 from aliabs.peaks (1.67, 3.71, 64.37 ppm; 3.71 A increased from 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 3.5-3.5 4628=100, 1.8/4595=84...(20) HG2 ARG 140 + HA ILE 136 OK 47 96 50 98 4.2-4.5 11574/4612=46...(17) HG3 ARG 141 - HA ILE 136 far 0 90 0 - 7.9-10.3 HB2 ARG 145 - HA ILE 136 far 0 100 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 4597 from aliabs.peaks (0.78, 3.71, 64.37 ppm; 3.50 A increased from 3.29 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.4 4636=100, 2.1/4595=71...(24) QD1 LEU 79 - HA ILE 136 far 0 76 0 - 6.4-6.9 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 9.4-10.2 QG2 VAL 73 - HA ILE 136 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4600 from aliabs.peaks (2.83, 3.71, 64.37 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 3.0-3.2 4687=71, 1.8/4695=56...(14) HB3 ASN 139 + HA ILE 136 OK 44 73 60 99 4.7-4.9 1.8/4687=63, 4.0/7787=49...(15) Violated in 0 structures by 0.00 A. Peak 4601 from aliabs.peaks (2.80, 3.71, 64.37 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.73: HB2 ASN 139 + HA ILE 136 OK 73 73 100 99 3.0-3.2 10336/4612=63...(13) ! HB3 ASN 139 - HA ILE 136 far 15 100 15 - 4.7-4.9 HB3 ASN 84 - HA ILE 136 far 0 97 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 4602 from aliabs.peaks (3.84, 1.93, 37.90 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HB ILE 136 OK 100 100 100 100 2.9-3.0 4528=100, 9666/2.5=86...(17) HA THR 110 - HB ILE 136 far 0 71 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 4604 from aliabs.peaks (3.71, 1.93, 37.90 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4605 from aliabs.peaks (1.93, 1.93, 37.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 136 + HB ILE 136 OK 100 100 - 100 Peak 4606 from aliabs.peaks (0.89, 1.93, 37.90 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 83 + HB ILE 136 OK 32 60 55 98 3.8-4.1 7748/7747=55, ~10759=28...(21) QG2 VAL 80 - HB ILE 136 far 0 96 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 4607 from aliabs.peaks (1.00, 1.93, 37.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4608 from aliabs.peaks (1.67, 1.93, 37.90 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.6-2.7 2.9=100 HG2 ARG 140 + HB ILE 136 OK 96 96 100 100 4.3-4.5 11574/2.1=77...(16) HG3 ARG 141 - HB ILE 136 far 0 90 0 - 7.9-10.9 HB2 ARG 145 - HB ILE 136 far 0 100 0 - 9.4-22.3 Violated in 0 structures by 0.00 A. Peak 4609 from aliabs.peaks (0.78, 1.93, 37.90 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.5=100 QD1 LEU 79 - HB ILE 136 far 0 76 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 4612 from aliabs.peaks (3.71, 0.89, 16.73 ppm; 2.85 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.3-2.4 3.2=71, 4595/2.3=46...(28) HA THR 107 - QG2 ILE 101 far 0 68 0 - 5.6-5.8 HA LEU 108 - QG2 ILE 101 far 0 38 0 - 6.6-7.5 HA LEU 108 - QG2 ILE 56 far 0 33 0 - 7.5-8.2 HA THR 107 - QG2 ILE 136 far 0 100 0 - 7.6-8.5 HA THR 107 - QG2 ILE 56 far 0 60 0 - 8.9-10.0 HA LEU 108 - QG2 ILE 136 far 0 65 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 4613 from aliabs.peaks (1.93, 0.89, 16.73 ppm; 2.64 A): 1 out of 15 assignments used, quality = 1.00: * HB ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG2 ILE 101 poor 11 45 25 - 2.6-5.6 HB2 ARG 140 - QG2 ILE 136 far 0 99 0 - 3.3-4.4 HB2 MET 59 - QG2 ILE 56 far 0 39 0 - 5.4-7.0 HG13 ILE 83 - QG2 ILE 136 far 0 99 0 - 6.0-6.6 HB3 PRO 98 - QG2 ILE 101 far 0 57 0 - 6.6-7.1 HG3 PRO 12 - QG2 ILE 56 far 0 54 0 - 7.1-17.4 HG2 PRO 12 - QG2 ILE 56 far 0 53 0 - 7.3-16.1 HB3 LEU 132 - QG2 ILE 136 far 0 100 0 - 7.4-7.6 HB2 LYS 61 - QG2 ILE 101 far 0 47 0 - 8.4-9.1 HB2 ARG 89 - QG2 ILE 101 far 0 69 0 - 8.5-10.4 HB2 LYS 86 - QG2 ILE 136 far 0 95 0 - 9.0-10.6 QE MET 68 - QG2 ILE 56 far 0 44 0 - 9.3-9.9 HB2 LYS 61 - QG2 ILE 56 far 0 41 0 - 9.4-10.6 HB3 MET 11 - QG2 ILE 101 far 0 34 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 4614 from aliabs.peaks (0.89, 0.89, 16.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QG2 ILE 136 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 69 69 - 100 QG2 ILE 56 + QG2 ILE 56 OK 60 60 - 100 Peak 4615 from aliabs.peaks (1.00, 0.89, 16.73 ppm; 2.80 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.6-2.7 2.3=100 QG2 VAL 53 - QG2 ILE 56 far 0 35 0 - 4.8-5.9 QD1 LEU 29 - QG2 ILE 56 far 0 38 0 - 5.1-5.8 QD2 LEU 69 - QG2 ILE 56 far 0 47 0 - 5.1-5.9 QD1 LEU 116 - QG2 ILE 56 far 0 60 0 - 6.1-7.2 HB2 LEU 39 - QG2 ILE 56 far 0 41 0 - 6.9-8.6 QD2 LEU 69 - QG2 ILE 101 far 0 54 0 - 7.4-8.0 QD2 LEU 69 - QG2 ILE 136 far 0 87 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 4616 from aliabs.peaks (1.67, 0.89, 16.73 ppm; 3.03 A): 3 out of 17 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 90 96 100 95 2.1-2.7 11574=37, 1.8/11016=36...(14) HG LEU 26 + QG2 ILE 56 OK 31 39 85 94 2.7-3.8 10597/1481=31, 3215=28...(27) HB2 PRO 57 - QG2 ILE 56 far 0 57 0 - 4.2-4.5 HB3 LEU 26 - QG2 ILE 56 far 0 44 0 - 5.2-6.0 HB2 ARG 145 - QG2 ILE 136 far 0 100 0 - 6.1-17.6 HB2 PRO 57 - QG2 ILE 101 far 0 65 0 - 6.2-7.6 HG3 ARG 141 - QG2 ILE 136 far 0 90 0 - 6.5-9.0 HG LEU 97 - QG2 ILE 101 far 0 55 0 - 6.8-7.2 HB2 LEU 95 - QG2 ILE 56 far 0 61 0 - 7.0-7.7 HB2 LYS 114 - QG2 ILE 56 far 0 50 0 - 7.3-8.5 HG LEU 97 - QG2 ILE 56 far 0 48 0 - 8.1-9.1 HB2 ARG 145 - QG2 ILE 101 far 0 69 0 - 8.4-21.6 HG2 ARG 89 - QG2 ILE 101 far 0 69 0 - 8.8-10.9 HB2 MET 68 - QG2 ILE 56 far 0 60 0 - 9.2-10.0 HB2 LYS 114 - QG2 ILE 136 far 0 90 0 - 9.5-10.8 HB2 LEU 95 - QG2 ILE 101 far 0 69 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 4617 from aliabs.peaks (0.78, 0.89, 16.73 ppm; 2.50 A): 0 out of 15 assignments used, quality = 0.00: ! QD1 ILE 136 - QG2 ILE 136 far 0 100 0 - 3.1-3.2 QD2 LEU 108 - QG2 ILE 101 far 0 55 0 - 4.2-5.7 QD1 LEU 108 - QG2 ILE 101 far 0 63 0 - 5.0-5.9 QD1 LEU 79 - QG2 ILE 136 far 0 76 0 - 5.8-6.4 QD2 LEU 108 - QG2 ILE 56 far 0 48 0 - 6.3-7.5 QD2 LEU 95 - QG2 ILE 56 far 0 42 0 - 6.9-7.6 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 8.2-8.9 QD1 LEU 108 - QG2 ILE 56 far 0 55 0 - 8.4-9.1 QD2 LEU 95 - QG2 ILE 101 far 0 49 0 - 8.5-8.9 QG2 VAL 73 - QG2 ILE 56 far 0 61 0 - 8.9-9.7 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 8.9-9.4 QD2 LEU 108 - QG2 ILE 136 far 0 89 0 - 9.0-10.0 QG2 VAL 73 - QG2 ILE 101 far 0 69 0 - 9.5-10.0 QD1 LEU 79 - QG2 ILE 101 far 0 45 0 - 9.8-10.6 QD1 LEU 79 - QG2 ILE 56 far 0 39 0 - 10.0-10.8 Violated in 20 structures by 0.58 A. Peak 4620 from aliabs.peaks (3.71, 1.00, 28.66 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.3-2.3 4595=100, 4612/2.3=83...(19) HA THR 107 - HG12 ILE 136 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4621 from aliabs.peaks (1.93, 1.00, 28.66 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 3.0-3.0 2.9=100 HG13 ILE 83 + HG12 ILE 136 OK 30 99 30 100 4.4-4.9 2.1/10021=74, ~10003=54...(22) HB2 ARG 140 - HG12 ILE 136 far 0 99 0 - 6.7-8.0 HB3 LEU 132 - HG12 ILE 136 far 0 100 0 - 6.8-7.2 HB2 LYS 86 - HG12 ILE 136 far 0 95 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4622 from aliabs.peaks (0.89, 1.00, 28.66 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.6-2.7 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 60 60 100 99 1.9-2.4 7748/7749=55...(15) QG2 VAL 80 - HG12 ILE 136 far 0 96 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 4623 from aliabs.peaks (1.00, 1.00, 28.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HG12 ILE 136 OK 100 100 - 100 Peak 4624 from aliabs.peaks (1.67, 1.00, 28.66 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HG12 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG12 ILE 136 far 0 96 0 - 5.7-6.2 HG3 ARG 141 - HG12 ILE 136 far 0 90 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4625 from aliabs.peaks (0.78, 1.00, 28.66 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG12 ILE 136 far 0 76 0 - 4.7-5.3 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 8.6-9.1 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4628 from aliabs.peaks (3.71, 1.67, 28.66 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.5-3.5 4596=100, 4595/1.8=84...(20) HA ILE 91 - HD3 LYS 93 far 0 94 0 - 8.3-8.6 HA THR 107 - HG13 ILE 136 far 0 100 0 - 9.1-10.1 HA LEU 108 - HG13 ILE 136 far 0 65 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4629 from aliabs.peaks (1.93, 1.67, 28.66 ppm; 4.12 A): 1 out of 14 assignments used, quality = 1.00: * HB ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.6-2.7 2.9=100 HB2 ARG 89 - HD3 LYS 93 far 0 95 0 - 5.4-9.4 HG13 ILE 83 - HG13 ILE 136 far 0 99 0 - 5.6-6.3 HB3 LEU 132 - HG13 ILE 136 far 0 100 0 - 6.7-7.0 HB2 ARG 140 - HG13 ILE 136 far 0 99 0 - 6.7-8.0 QE MET 68 - HD3 LYS 93 far 0 74 0 - 7.3-9.1 HB3 PRO 98 - HD3 LYS 93 far 0 82 0 - 7.5-9.2 HB2 PRO 118 - HD3 LYS 48 far 0 91 0 - 7.7-10.6 HB3 PRO 52 - HD2 LYS 48 far 0 95 0 - 8.1-10.2 HB3 PRO 52 - HD3 LYS 48 far 0 92 0 - 8.2-11.0 HB2 PRO 118 - HD2 LYS 48 far 0 94 0 - 8.8-11.9 HG2 PRO 52 - HD3 LYS 48 far 0 91 0 - 8.9-11.9 HG2 PRO 52 - HD2 LYS 48 far 0 95 0 - 8.9-11.4 HB3 GLU 122 - HD3 LYS 48 far 0 77 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 4630 from aliabs.peaks (0.89, 1.67, 28.66 ppm; 3.39 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 59 60 100 98 3.3-3.9 3.1/10023=46...(16) QG2 VAL 80 - HG13 ILE 136 far 0 96 0 - 6.3-6.6 QD1 LEU 97 - HD3 LYS 93 far 0 95 0 - 7.4-8.7 QD1 ILE 101 - HD3 LYS 93 far 0 95 0 - 7.4-8.3 HB3 LEU 42 - HD2 LYS 48 far 0 63 0 - 9.7-12.1 QD1 LEU 64 - HD3 LYS 93 far 0 60 0 - 9.7-11.0 HB3 LEU 42 - HD3 LYS 48 far 0 59 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 4631 from aliabs.peaks (1.00, 1.67, 28.66 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 53 - HD2 LYS 48 far 0 61 0 - 7.9-11.3 QG2 VAL 53 - HD3 LYS 48 far 0 57 0 - 8.8-10.5 QD2 LEU 69 - HG13 ILE 136 far 0 87 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4632 from aliabs.peaks (1.67, 1.67, 28.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG13 ILE 136 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HD3 LYS 93 + HD3 LYS 93 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 90 90 - 100 Peak 4633 from aliabs.peaks (0.78, 1.67, 28.66 ppm; 3.13 A): 1 out of 9 assignments used, quality = 1.00: * QD1 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG13 ILE 136 far 0 76 0 - 5.0-5.7 QD2 LEU 95 - HD3 LYS 93 far 0 72 0 - 7.0-8.3 QD2 LEU 72 - HD3 LYS 93 far 0 84 0 - 7.0-8.4 QD1 LEU 72 - HD3 LYS 93 far 0 93 0 - 7.6-8.0 QD1 LEU 108 - HD3 LYS 93 far 0 89 0 - 8.3-8.8 QD2 LEU 108 - HD3 LYS 93 far 0 80 0 - 8.9-9.4 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 9.1-9.5 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 4636 from aliabs.peaks (3.71, 0.78, 13.00 ppm; 3.49 A increased from 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.3-3.4 4597=100, 4595/2.1=71...(24) HA THR 107 - QD1 ILE 136 far 0 100 0 - 9.4-10.2 HA LEU 108 - QD1 ILE 136 far 0 65 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4637 from aliabs.peaks (1.93, 0.78, 13.00 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.5=100 HB3 LEU 132 - QD1 ILE 136 far 0 100 0 - 3.9-4.1 HG13 ILE 83 - QD1 ILE 136 far 0 99 0 - 4.3-4.7 HB2 ARG 140 - QD1 ILE 136 far 0 99 0 - 6.9-7.5 HB2 LYS 86 - QD1 ILE 136 far 0 95 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4638 from aliabs.peaks (0.89, 0.78, 13.00 ppm; 2.81 A increased from 2.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.1-3.2 3.0=78, 9332/10466=41...(28) QG2 ILE 83 + QD1 ILE 136 OK 57 60 100 95 2.6-2.8 10319/9689=38...(18) QG2 VAL 80 - QD1 ILE 136 far 0 96 0 - 3.7-4.0 Violated in 0 structures by 0.00 A. Peak 4639 from aliabs.peaks (1.00, 0.78, 13.00 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 - QD1 ILE 136 far 0 87 0 - 8.9-9.2 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 4640 from aliabs.peaks (1.67, 0.78, 13.00 ppm; 2.73 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 140 - QD1 ILE 136 far 0 96 0 - 5.7-5.9 HG3 ARG 141 - QD1 ILE 136 far 0 90 0 - 8.5-10.9 HB2 LYS 114 - QD1 ILE 136 far 0 90 0 - 9.1-10.2 HB2 ARG 145 - QD1 ILE 136 far 0 100 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 4641 from aliabs.peaks (0.78, 0.78, 13.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 136 + QD1 ILE 136 OK 100 100 - 100 Peak 4644 from aliabs.peaks (4.47, 4.47, 56.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HA ASP 137 OK 100 100 - 100 Peak 4645 from aliabs.peaks (2.69, 4.47, 56.38 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HA ASP 137 OK 100 100 100 100 2.5-2.8 3.0=99, 7767/2.9=46...(11) Violated in 0 structures by 0.00 A. Peak 4646 from aliabs.peaks (2.76, 4.47, 56.38 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4649 from aliabs.peaks (1.93, 4.47, 56.38 ppm; 4.27 A increased from 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.4-4.1 4712=100, 7824/7814=73...(15) HB ILE 136 + HA ASP 137 OK 99 99 100 100 4.2-4.3 2.1/9679=88, 7761/2.9=81...(25) Violated in 0 structures by 0.00 A. Peak 4650 from aliabs.peaks (1.89, 4.47, 56.38 ppm; 4.31 A increased from 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 4.0-4.3 1.8/4712=82, 4722=77...(15) HB3 ARG 141 - HA ASP 137 poor 20 100 25 79 4.7-5.9 9717/4.9=46, 4722=19...(10) HB2 ARG 144 - HA ASP 137 far 0 83 0 - 7.5-16.5 Violated in 0 structures by 0.00 A. Peak 4651 from aliabs.peaks (4.21, 2.69, 40.38 ppm; 3.62 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 3.3-3.9 4572=99, 4573/1.8=78...(11) HA ARG 141 - HB2 ASP 137 far 0 71 0 - 6.2-8.1 Violated in 1 structures by 0.01 A. Peak 4653 from aliabs.peaks (4.47, 2.69, 40.38 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4654 from aliabs.peaks (2.69, 2.69, 40.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HB2 ASP 137 OK 100 100 - 100 Peak 4655 from aliabs.peaks (2.76, 2.69, 40.38 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HB2 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4657 from aliabs.peaks (4.21, 2.76, 40.38 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB3 ASP 137 OK 100 100 100 100 2.8-3.1 4573=100, 4651/1.8=72...(11) HA ARG 141 - HB3 ASP 137 far 0 71 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 4659 from aliabs.peaks (4.47, 2.76, 40.38 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4660 from aliabs.peaks (2.69, 2.76, 40.38 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HB3 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB3 ASP 16 far 1 28 5 - 2.6-12.6 Violated in 0 structures by 0.00 A. Peak 4661 from aliabs.peaks (2.76, 2.76, 40.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 137 + HB3 ASP 137 OK 100 100 - 100 HB3 ASP 16 + HB3 ASP 16 OK 43 43 - 100 Peak 4664 from aliabs.peaks (4.27, 4.27, 60.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 138 + HA SER 138 OK 100 100 - 100 Peak 4665 from aliabs.peaks (4.00, 4.27, 60.21 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 138 + HA SER 138 OK 95 100 100 95 2.6-2.9 3.0=84, 7782/2.9=23...(13) * HB2 SER 138 + HA SER 138 OK 95 100 100 95 2.3-2.8 3.0=84, 7781/2.9=22...(11) Violated in 0 structures by 0.00 A. Peak 4666 from aliabs.peaks (4.00, 4.27, 60.21 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 138 + HA SER 138 OK 95 100 100 95 2.6-2.9 3.0=84, 7782/2.9=23...(12) HB2 SER 138 + HA SER 138 OK 95 100 100 95 2.3-2.8 3.0=84, 7781/2.9=22...(11) Violated in 0 structures by 0.00 A. Peak 4668 from aliabs.peaks (4.26, 4.00, 62.89 ppm; 3.09 A): 3 out of 12 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.3-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.6-2.9 3.0=100 HA ALA 135 + HB3 SER 138 OK 82 100 100 82 2.7-3.1 4584=28, 4583/4.0=24...(10) ! HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.9-4.5 HB THR 102 - HB2 SER 103 far 0 23 0 - 4.7-6.6 HB THR 99 - HB3 SER 100 far 0 75 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.6-7.9 HB THR 92 - HB3 SER 100 far 0 70 0 - 7.9-9.6 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 94 0 - 8.5-9.3 HB THR 102 - HB3 SER 100 far 0 39 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 4670 from aliabs.peaks (4.27, 4.00, 62.89 ppm; 3.09 A): 3 out of 12 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.3-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 135 + HB3 SER 138 OK 81 99 100 82 2.7-3.1 4584=28, 4583/4.0=24...(10) HA ALA 135 - HB2 SER 138 far 0 99 0 - 3.9-4.5 HB THR 99 - HB3 SER 100 far 0 77 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 85 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.6-7.9 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.7-8.2 HB THR 92 - HB3 SER 100 far 0 62 0 - 7.9-9.6 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.9-8.4 HA ARG 141 - HB3 SER 138 far 0 57 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 85 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4671 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 65 65 - 100 HB2 SER 103 + HB2 SER 103 OK 39 39 - 100 Peak 4672 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 67 67 - 100 HB2 SER 103 + HB2 SER 103 OK 40 40 - 100 Reference assignment not found: HB3 SER 138 - HB2 SER 138 Peak 4674 from aliabs.peaks (4.26, 4.00, 62.89 ppm; 3.09 A): 3 out of 12 assignments used, quality = 1.00: HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.6-2.9 3.0=100 HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.3-2.8 3.0=100 * HA ALA 135 + HB3 SER 138 OK 82 100 100 82 2.7-3.1 4584=28, 4583/4.0=24...(10) HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.9-4.5 HB THR 102 - HB2 SER 103 far 0 24 0 - 4.7-6.6 HB THR 99 - HB3 SER 100 far 0 78 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 94 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.6-7.9 HB THR 92 - HB3 SER 100 far 0 74 0 - 7.9-9.6 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.5-9.3 HB THR 102 - HB3 SER 100 far 0 41 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 4676 from aliabs.peaks (4.27, 4.00, 62.89 ppm; 3.10 A): 3 out of 12 assignments used, quality = 1.00: * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.6-2.9 3.0=100 HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.3-2.8 3.0=100 HA ALA 135 + HB3 SER 138 OK 82 99 100 82 2.7-3.1 4584=28, 4583/4.0=24...(10) HA ALA 135 - HB2 SER 138 far 0 99 0 - 3.9-4.5 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.6-6.7 HA GLU 142 - HB2 SER 138 far 0 85 0 - 7.2-8.1 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.6-7.9 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.7-8.2 HB THR 92 - HB3 SER 100 far 0 65 0 - 7.9-9.6 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.9-8.4 HA ARG 141 - HB3 SER 138 far 0 57 0 - 7.9-8.4 HA GLU 142 - HB3 SER 138 far 0 85 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4677 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 68 68 - 100 HB2 SER 103 + HB2 SER 103 OK 42 42 - 100 Reference assignment not found: HB2 SER 138 - HB3 SER 138 Peak 4678 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4681 from aliabs.peaks (4.65, 4.65, 54.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASN 139 + HA ASN 139 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 42 42 - 100 HA ARG 124 + HA ARG 124 OK 35 35 - 100 Peak 4682 from aliabs.peaks (2.83, 4.65, 54.54 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ASN 139 OK 100 100 100 100 3.0-3.0 3.0=99, 3.5/7808=31...(14) HB3 ASN 139 + HA ASN 139 OK 73 73 100 100 2.5-2.5 3.0=99, 3.5/7808=31...(12) Violated in 0 structures by 0.00 A. Peak 4683 from aliabs.peaks (2.80, 4.65, 54.54 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASN 139 + HA ASN 139 OK 99 100 100 99 2.5-2.5 3.0=95, 3.5/7808=30...(12) HB2 ASN 139 + HA ASN 139 OK 73 73 100 99 3.0-3.0 3.0=95, 3.5/7808=30...(12) HB3 ASN 84 - HA ASN 139 far 0 97 0 - 7.8-9.4 HB3 ASN 84 - HA LEU 87 far 0 42 0 - 8.7-10.9 HB3 TYR 119 - HA ARG 124 far 0 33 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 4687 from aliabs.peaks (3.71, 2.83, 39.01 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 3.0-3.2 4600=70, 7787/4.0=61...(14) Violated in 0 structures by 0.00 A. Peak 4689 from aliabs.peaks (4.65, 2.83, 39.01 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 139 + HB2 ASN 139 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 111 - HB3 ASN 54 far 0 59 0 - 9.1-12.2 HA ASP 16 - HB3 ASN 54 far 0 64 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 4690 from aliabs.peaks (2.83, 2.83, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HB2 ASN 139 OK 100 100 - 100 HB2 ASP 40 + HB2 ASP 40 OK 83 83 - 100 HB3 ASN 54 + HB3 ASN 54 OK 53 53 - 100 Peak 4691 from aliabs.peaks (2.80, 2.83, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 0.88: HB2 ASN 139 + HB2 ASN 139 OK 73 73 - 100 HB2 ASP 40 + HB2 ASP 40 OK 56 56 - 100 Reference assignment not found: HB3 ASN 139 - HB2 ASN 139 Peak 4695 from aliabs.peaks (3.71, 2.80, 39.01 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HB3 ASN 139 OK 100 100 100 100 4.7-4.9 4601/1.8=95, 7787/4.0=68...(16) Violated in 0 structures by 0.00 A. Peak 4697 from aliabs.peaks (4.65, 2.80, 39.01 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 139 + HB3 ASN 139 OK 100 100 100 100 2.5-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4698 from aliabs.peaks (2.83, 2.80, 39.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 ASN 139 + HB3 ASN 139 OK 73 73 - 100 Reference assignment not found: HB2 ASN 139 - HB3 ASN 139 Peak 4699 from aliabs.peaks (2.80, 2.80, 39.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 139 + HB3 ASN 139 OK 100 100 - 100 Peak 4704 from aliabs.peaks (4.29, 4.29, 57.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 140 + HA ARG 140 OK 100 100 - 100 Peak 4705 from aliabs.peaks (1.93, 4.29, 57.11 ppm; 3.19 A increased from 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 136 - HA ARG 140 far 0 99 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 4706 from aliabs.peaks (1.89, 4.29, 57.11 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 ARG 144 - HA ARG 140 far 4 83 5 - 3.2-12.6 HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 4707 from aliabs.peaks (1.65, 4.29, 57.11 ppm; 3.04 A): 1 out of 4 assignments used, quality = 0.75: * HG2 ARG 140 + HA ARG 140 OK 75 100 75 100 3.5-4.0 2.9/4706=50, 3.8=50...(22) HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.6-7.8 HB2 ARG 145 - HA ARG 140 far 0 93 0 - 6.0-15.3 HG13 ILE 136 - HA ARG 140 far 0 96 0 - 8.6-8.9 Violated in 20 structures by 0.60 A. Peak 4708 from aliabs.peaks (1.74, 4.29, 57.11 ppm; 3.68 A increased from 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.6 3.8=89, 1.8/4707=89...(22) HB3 ARG 144 - HA ARG 140 far 5 97 5 - 2.7-12.5 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4709 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 4.86 A increased from 3.88 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 140 + HA ARG 140 OK 100 100 100 100 3.6-5.3 2.9/4707=94, 3.4/4706=91...(26) * HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 3.7-5.2 2.9/4707=94, 3.4/4706=91...(26) HD3 ARG 144 - HA ARG 140 far 10 65 15 - 5.2-14.2 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.4-8.5 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 4710 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 4.86 A increased from 3.88 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 140 + HA ARG 140 OK 100 100 100 100 3.6-5.3 2.9/4707=94, 3.4/4706=91...(26) HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 3.7-5.2 2.9/4707=94, 3.4/4706=91...(26) HD3 ARG 144 - HA ARG 140 far 10 65 15 - 5.2-14.2 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.4-8.5 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 4712 from aliabs.peaks (4.47, 1.93, 30.10 ppm; 4.16 A increased from 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 2.4-4.1 7814/7824=70...(15) Violated in 0 structures by 0.00 A. Peak 4714 from aliabs.peaks (4.29, 1.93, 30.10 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 99 99 100 100 2.3-2.7 2.3=100 HA SER 138 - HB2 ARG 140 far 0 65 0 - 5.3-7.1 HA ARG 49 - HB2 PRO 118 far 0 64 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 4715 from aliabs.peaks (1.93, 1.93, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HB2 ARG 140 OK 100 100 - 100 HB2 PRO 118 + HB2 PRO 118 OK 99 99 - 100 Peak 4716 from aliabs.peaks (1.89, 1.93, 30.10 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 141 - HB2 ARG 140 far 0 100 0 - 4.4-6.4 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 6.1-14.5 HB3 LYS 48 - HB2 PRO 118 far 0 87 0 - 7.8-10.9 HB2 LYS 48 - HB2 PRO 118 far 0 74 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 4717 from aliabs.peaks (1.65, 1.93, 30.10 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.3 2.9=100 HG3 ARG 141 - HB2 ARG 140 far 0 63 0 - 3.8-8.5 HG13 ILE 136 - HB2 ARG 140 far 0 96 0 - 6.7-8.0 HB2 ARG 145 - HB2 ARG 140 far 0 93 0 - 6.9-17.1 HD3 LYS 48 - HB2 PRO 118 far 0 85 0 - 7.7-10.6 HD2 LYS 48 - HB2 PRO 118 far 0 95 0 - 8.8-11.9 HB2 LYS 114 - HB2 PRO 118 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4718 from aliabs.peaks (1.74, 1.93, 30.10 ppm; 2.98 A increased from 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 ARG 49 - HB2 PRO 118 far 0 99 0 - 5.1-6.2 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.7-14.4 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 4719 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 3.84 A increased from 3.41 A): 2 out of 7 assignments used, quality = 1.00: HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-3.8 3.4=100 * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-4.0 3.4=100 HD2 ARG 141 - HB2 ARG 140 far 9 93 10 - 4.4-8.8 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 4.7-16.0 HD3 ARG 141 - HB2 ARG 140 far 0 97 0 - 4.8-9.0 HB3 TYR 117 - HB2 PRO 118 far 0 99 0 - 6.0-7.0 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 6.8-9.6 Violated in 0 structures by 0.00 A. Peak 4720 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 3.84 A increased from 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-3.8 3.4=100 HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.9-4.0 3.4=100 HD2 ARG 141 - HB2 ARG 140 far 9 93 10 - 4.4-8.8 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 4.7-16.0 HD3 ARG 141 - HB2 ARG 140 far 0 97 0 - 4.8-9.0 HB3 TYR 117 - HB2 PRO 118 far 0 99 0 - 6.0-7.0 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 6.8-9.6 Violated in 0 structures by 0.00 A. Peak 4722 from aliabs.peaks (4.47, 1.89, 30.10 ppm; 4.37 A increased from 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 4.0-4.3 4712/1.8=84, 4650=83...(15) HA ASP 137 + HB3 ARG 141 OK 25 90 35 78 4.7-5.9 4.9/9717=47, 4650=17...(9) Violated in 0 structures by 0.00 A. Peak 4724 from aliabs.peaks (4.29, 1.89, 30.10 ppm; 2.95 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.4-2.5 4706=100, 4707/2.9=46...(27) HA SER 138 + HB3 ARG 141 OK 38 53 100 71 2.6-3.1 9717=28, 10468/2.8=13...(12) HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.5-5.7 HA SER 138 - HB3 ARG 140 far 0 65 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 4725 from aliabs.peaks (1.93, 1.89, 30.10 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.4-6.4 HB ILE 136 - HB3 ARG 140 far 0 99 0 - 7.0-7.4 HB ILE 136 - HB3 ARG 141 far 0 87 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 4726 from aliabs.peaks (1.89, 1.89, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 140 + HB3 ARG 140 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 90 90 - 100 Peak 4727 from aliabs.peaks (1.65, 1.89, 30.10 ppm; 3.11 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.2-2.8 2.8=100 HG3 ARG 141 - HB3 ARG 140 far 0 63 0 - 4.8-7.8 HG2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.4-6.7 HB2 ARG 145 - HB3 ARG 140 far 0 93 0 - 5.4-16.8 HG13 ILE 136 - HB3 ARG 140 far 0 96 0 - 8.2-8.7 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 8.5-14.3 Violated in 0 structures by 0.00 A. Peak 4728 from aliabs.peaks (1.74, 1.89, 30.10 ppm; 2.80 A increased from 2.64 A): 1 out of 4 assignments used, quality = 0.99: * HG3 ARG 140 + HB3 ARG 140 OK 99 100 100 99 2.7-2.8 2.9=87, 4708/4706=32...(32) HG3 ARG 140 - HB3 ARG 141 far 0 90 0 - 3.8-7.1 HB3 ARG 144 - HB3 ARG 140 far 0 97 0 - 5.0-13.9 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 4729 from aliabs.peaks (3.22, 1.89, 30.10 ppm; 3.60 A): 4 out of 10 assignments used, quality = 1.00: * HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.0-3.6 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.0-4.0 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.1-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 3 65 5 - 3.6-15.6 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 4.9-13.5 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.3-8.8 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.2-8.7 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 4730 from aliabs.peaks (3.22, 1.89, 30.10 ppm; 3.60 A): 4 out of 10 assignments used, quality = 1.00: HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 * HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.0-3.6 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.0-4.0 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.1-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 3 65 5 - 3.6-15.6 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 4.9-13.5 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.3-8.8 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.2-8.7 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 4733 from aliabs.peaks (4.29, 1.65, 27.04 ppm; 4.03 A increased from 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 140 + HG2 ARG 140 OK 100 100 100 100 3.5-4.0 3.8=100 HA ARG 89 + HG2 ARG 89 OK 77 77 100 100 3.5-3.8 3.8=100 HB THR 99 - HG2 ARG 89 far 0 46 0 - 4.9-7.5 HA SER 138 - HG2 ARG 140 far 0 65 0 - 5.7-6.4 HA SER 100 - HG2 ARG 89 far 0 77 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 4734 from aliabs.peaks (1.93, 1.65, 27.04 ppm; 3.09 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-2.3 2.9=100 HB2 ARG 89 + HG2 ARG 89 OK 79 79 100 100 2.2-3.0 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 46 46 100 100 2.4-3.0 2.8=100 HB ILE 136 - HG2 ARG 140 far 0 99 0 - 4.3-4.5 HB2 LYS 86 - HG2 ARG 89 far 0 79 0 - 4.3-8.6 HB ILE 101 - HG2 ARG 89 far 0 54 0 - 8.6-10.9 QE MET 68 - HG2 ARG 89 far 0 73 0 - 9.6-12.1 HG13 ILE 83 - HG2 ARG 140 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4735 from aliabs.peaks (1.89, 1.65, 27.04 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 4.5-8.1 HB3 ARG 141 - HG2 ARG 140 far 0 100 0 - 5.4-6.7 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 5.8-15.8 HB3 LYS 85 - HG2 ARG 89 far 0 48 0 - 8.3-11.0 HB ILE 101 - HG2 ARG 89 far 0 73 0 - 8.6-10.9 QE MET 68 - HG2 ARG 89 far 0 54 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4736 from aliabs.peaks (1.65, 1.65, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 140 + HG2 ARG 140 OK 100 100 - 100 HG2 ARG 89 + HG2 ARG 89 OK 74 74 - 100 Peak 4737 from aliabs.peaks (1.74, 1.65, 27.04 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 + HG2 ARG 89 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HG2 ARG 140 far 0 97 0 - 6.0-15.9 HB2 LYS 85 - HG2 ARG 89 far 0 58 0 - 7.1-9.5 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 8.0-9.7 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 9.1-11.0 HB3 ARG 109 - HG2 ARG 89 far 0 64 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 4738 from aliabs.peaks (3.22, 1.65, 27.04 ppm; 3.40 A): 3 out of 7 assignments used, quality = 1.00: HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 5.9-8.7 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 6.2-9.1 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 6.5-17.5 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4739 from aliabs.peaks (3.22, 1.65, 27.04 ppm; 3.40 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 5.9-8.7 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 6.2-9.1 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 6.5-17.5 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4742 from aliabs.peaks (4.29, 1.74, 27.04 ppm; 3.75 A increased from 3.16 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.4-3.6 4708=100, 4707/1.8=91...(22) HA ARG 89 + HG3 ARG 89 OK 64 65 100 99 2.6-3.8 3.8=99 HB THR 99 - HG3 ARG 89 far 2 37 5 - 3.7-7.0 HA SER 138 - HG3 ARG 140 far 0 65 0 - 4.5-7.2 HA SER 100 - HG3 ARG 89 far 0 65 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 4743 from aliabs.peaks (1.93, 1.74, 27.04 ppm; 2.99 A increased from 2.82 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.4-3.0 2.8=100 HB3 ARG 89 + HG3 ARG 89 OK 37 37 100 100 2.5-3.0 2.8=100 HB2 LYS 86 - HG3 ARG 89 far 0 67 0 - 5.3-8.8 HB ILE 136 - HG3 ARG 140 far 0 99 0 - 5.6-5.8 HB ILE 101 - HG3 ARG 89 far 0 44 0 - 6.9-10.7 QE MET 68 - HG3 ARG 89 far 0 61 0 - 9.5-11.7 HG13 ILE 83 - HG3 ARG 140 far 0 100 0 - 9.7-11.5 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 4744 from aliabs.peaks (1.89, 1.74, 27.04 ppm; 2.90 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.7-2.8 4728=100, 4706/4708=35...(30) HB3 ARG 89 + HG3 ARG 89 OK 65 65 100 100 2.5-3.0 2.8=100 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 3.8-7.1 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 4.1-15.0 HB3 LYS 93 - HG3 ARG 89 far 0 68 0 - 4.4-7.8 HB ILE 101 - HG3 ARG 89 far 0 61 0 - 6.9-10.7 HB3 LYS 85 - HG3 ARG 89 far 0 39 0 - 8.5-12.3 QE MET 68 - HG3 ARG 89 far 0 44 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 4745 from aliabs.peaks (1.65, 1.74, 27.04 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 + HG3 ARG 89 OK 62 62 100 100 1.8-1.8 1.8=100 HG3 ARG 141 - HG3 ARG 140 far 0 63 0 - 3.2-8.2 HD3 LYS 93 - HG3 ARG 89 far 0 63 0 - 5.0-8.9 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 5.1-17.7 HG13 ILE 136 - HG3 ARG 140 far 0 96 0 - 6.3-7.7 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 4746 from aliabs.peaks (1.74, 1.74, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 140 + HG3 ARG 140 OK 100 100 - 100 HG3 ARG 89 + HG3 ARG 89 OK 57 57 - 100 Peak 4747 from aliabs.peaks (3.22, 1.74, 27.04 ppm; 3.28 A): 3 out of 7 assignments used, quality = 1.00: * HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 5.7-16.6 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 5.7-9.7 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 5.8-9.4 HA VAL 73 - HG3 ARG 89 far 0 56 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4748 from aliabs.peaks (3.22, 1.74, 27.04 ppm; 3.28 A): 3 out of 7 assignments used, quality = 1.00: HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 5.7-16.6 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 5.7-9.7 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 5.8-9.4 HA VAL 73 - HG3 ARG 89 far 0 56 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4751 from aliabs.peaks (4.29, 3.22, 43.34 ppm; 4.84 A): 5 out of 12 assignments used, quality = 1.00: HA ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.6-5.3 4707/2.9=94, 4706/3.4=90...(26) * HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.7-5.2 4707/2.9=94, 4706/3.4=90...(26) HA ARG 89 + HD3 ARG 89 OK 55 59 100 94 3.6-5.0 5.5=69, 2883/3.0=54...(5) HA SER 138 + HD2 ARG 141 OK 42 45 100 93 2.8-4.3 9717/3.5=41...(11) HA SER 138 + HD3 ARG 141 OK 41 54 80 94 2.0-5.5 9717/3.5=41...(11) HB THR 99 - HD3 ARG 89 poor 13 33 40 - 4.3-7.3 HA SER 100 - HD3 ARG 89 poor 12 59 20 - 4.6-8.9 HA THR 18 - HD2 ARG 55 far 4 44 10 - 4.1-16.1 HA SER 138 - HD2 ARG 140 far 0 65 0 - 6.3-8.8 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.4-8.5 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 6.6-8.3 HA SER 138 - HD3 ARG 140 far 0 65 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 4752 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 4 out of 16 assignments used, quality = 1.00: HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.9-3.8 3.4=100 * HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.9-4.0 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.4-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.0-3.5 3.5=100 HB2 ARG 140 - HD3 ARG 141 poor 18 91 20 - 4.8-9.0 HB ILE 136 - HD3 ARG 140 far 15 99 15 - 4.8-6.8 HB2 ARG 140 - HD2 ARG 141 poor 9 80 30 36 4.4-8.8 7834/6.0=30, 7824/7829=6 HB ILE 136 - HD2 ARG 140 far 0 99 0 - 5.0-7.0 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 5.3-8.7 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 7.4-11.2 HG2 PRO 52 - HD2 ARG 55 far 0 61 0 - 7.4-13.0 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 7.7-12.7 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 7.8-10.8 HB ILE 136 - HD3 ARG 141 far 0 88 0 - 8.2-11.8 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 9.1-13.4 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4753 from aliabs.peaks (1.89, 3.22, 43.34 ppm; 4.35 A): 5 out of 17 assignments used, quality = 1.00: * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.0-3.6 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.0-4.0 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.1-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.0-3.5 3.5=100 HB2 ARG 144 - HD2 ARG 140 far 0 83 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 5.3-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 5.4-17.2 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.2 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.3-8.3 HB3 LYS 93 - HD3 ARG 89 far 0 62 0 - 6.9-8.5 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.2-14.6 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.4-11.2 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 9.0-12.3 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4754 from aliabs.peaks (1.65, 3.22, 43.34 ppm; 4.10 A): 5 out of 19 assignments used, quality = 1.00: HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 56 56 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.5-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 6 63 10 - 4.1-10.0 HB2 ARG 145 - HD2 ARG 140 far 5 93 5 - 4.4-19.2 HG3 ARG 141 - HD3 ARG 140 far 3 63 5 - 4.6-9.5 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 5.2-19.8 HG13 ILE 136 - HD2 ARG 140 far 0 96 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 96 0 - 5.7-8.2 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.7 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.2-9.1 HD3 LYS 93 - HD3 ARG 89 far 0 57 0 - 6.9-10.3 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 7.1-11.8 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 8.5-13.7 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 8.6-17.6 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 9.4-12.0 HB2 ARG 145 - HD2 ARG 141 far 0 70 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 4755 from aliabs.peaks (1.74, 3.22, 43.34 ppm; 3.79 A): 3 out of 13 assignments used, quality = 1.00: * HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.7 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.8-9.4 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 5.9-16.6 HB3 ARG 144 - HD3 ARG 140 far 0 97 0 - 6.0-16.9 HB ILE 58 - HD2 ARG 55 far 0 64 0 - 6.4-11.9 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 6.4-14.8 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 7.8-11.8 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 8.0-15.4 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 8.1-11.4 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 4756 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Peak 4757 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Reference assignment not found: HD3 ARG 140 - HD2 ARG 140 Peak 4760 from aliabs.peaks (4.29, 3.22, 43.34 ppm; 4.84 A): 5 out of 12 assignments used, quality = 1.00: * HA ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.6-5.3 4707/2.9=94, 4706/3.4=90...(26) HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.7-5.2 4707/2.9=94, 4706/3.4=90...(26) HA ARG 89 + HD3 ARG 89 OK 55 59 100 94 3.6-5.0 5.5=69, 2883/3.0=54...(5) HA SER 138 + HD2 ARG 141 OK 42 45 100 93 2.8-4.3 9717/3.5=41...(11) HA SER 138 + HD3 ARG 141 OK 41 54 80 94 2.0-5.5 9717/3.5=41...(11) HB THR 99 - HD3 ARG 89 poor 13 33 40 - 4.3-7.3 HA SER 100 - HD3 ARG 89 poor 12 59 20 - 4.6-8.9 HA THR 18 - HD2 ARG 55 far 4 44 10 - 4.1-16.1 HA SER 138 - HD2 ARG 140 far 0 65 0 - 6.3-8.8 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.4-8.5 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 6.6-8.3 HA SER 138 - HD3 ARG 140 far 0 65 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 4761 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 4 out of 16 assignments used, quality = 1.00: * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.9-3.8 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.9-4.0 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.4-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.0-3.5 3.5=100 HB2 ARG 140 - HD3 ARG 141 poor 18 91 20 - 4.8-9.0 HB ILE 136 - HD3 ARG 140 far 15 99 15 - 4.8-6.8 HB2 ARG 140 - HD2 ARG 141 poor 9 80 30 36 4.4-8.8 7834/6.0=30, 7824/7829=6 HB ILE 136 - HD2 ARG 140 far 0 99 0 - 5.0-7.0 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 5.3-8.7 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 7.4-11.2 HG2 PRO 52 - HD2 ARG 55 far 0 61 0 - 7.4-13.0 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 7.7-12.7 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 7.8-10.8 HB ILE 136 - HD3 ARG 141 far 0 88 0 - 8.2-11.8 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 9.1-13.4 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4762 from aliabs.peaks (1.89, 3.22, 43.34 ppm; 4.35 A): 5 out of 17 assignments used, quality = 1.00: HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 * HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.0-3.6 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.0-4.0 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.1-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.0-3.5 3.5=100 HB2 ARG 144 - HD2 ARG 140 far 0 83 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 5.3-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 5.4-17.2 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.2 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.3-8.3 HB3 LYS 93 - HD3 ARG 89 far 0 62 0 - 6.9-8.5 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.2-14.6 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.4-11.2 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 9.0-12.3 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4763 from aliabs.peaks (1.65, 3.22, 43.34 ppm; 4.10 A): 5 out of 19 assignments used, quality = 1.00: * HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 56 56 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.5-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 6 63 10 - 4.1-10.0 HB2 ARG 145 - HD2 ARG 140 far 5 93 5 - 4.4-19.2 HG3 ARG 141 - HD3 ARG 140 far 3 63 5 - 4.6-9.5 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 5.2-19.8 HG13 ILE 136 - HD2 ARG 140 far 0 96 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 96 0 - 5.7-8.2 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.7 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.2-9.1 HD3 LYS 93 - HD3 ARG 89 far 0 57 0 - 6.9-10.3 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 7.1-11.8 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 8.5-13.7 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 8.6-17.6 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 9.4-12.0 HB2 ARG 145 - HD2 ARG 141 far 0 70 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 4764 from aliabs.peaks (1.74, 3.22, 43.34 ppm; 3.79 A): 3 out of 13 assignments used, quality = 1.00: HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.7 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.8-9.4 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 5.9-16.6 HB3 ARG 144 - HD3 ARG 140 far 0 97 0 - 6.0-16.9 HB ILE 58 - HD2 ARG 55 far 0 64 0 - 6.4-11.9 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 6.4-14.8 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 7.8-11.8 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 8.0-15.4 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 8.1-11.4 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 4765 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Reference assignment not found: HD2 ARG 140 - HD3 ARG 140 Peak 4766 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 * HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Peak 4769 from aliabs.peaks (4.24, 4.24, 56.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 141 + HA ARG 141 OK 100 100 - 100 HA GLU 142 + HA GLU 142 OK 80 80 - 100 Peak 4770 from aliabs.peaks (1.82, 4.24, 56.73 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 ARG 141 - HA GLU 142 far 0 86 0 - 4.0-5.6 HD3 LYS 86 - HA GLU 142 far 0 59 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 4771 from aliabs.peaks (1.89, 4.24, 56.73 ppm; 3.10 A increased from 2.76 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 ARG 144 - HA ARG 141 far 9 90 10 - 2.9-11.3 HB3 ARG 140 - HA ARG 141 far 0 100 0 - 4.4-4.6 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.5-5.2 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 5.8-9.7 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 4772 from aliabs.peaks (1.61, 4.24, 56.73 ppm; 3.16 A increased from 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-3.2 4796=94, 1.8/4773=57...(20) HG2 ARG 141 - HA GLU 142 far 13 86 15 - 3.6-6.5 HG3 ARG 144 - HA ARG 141 lone 2 97 30 5 2.7-11.4 7853/3.6=2, 4796=2 HG2 ARG 144 - HA ARG 141 lone 1 100 25 4 3.0-10.8 7853/3.6=1, 4796=1, 1.8/4796=1 HG3 ARG 144 - HA GLU 142 far 0 81 0 - 3.9-9.5 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 4.8-8.7 Violated in 1 structures by 0.00 A. Peak 4773 from aliabs.peaks (1.68, 4.24, 56.73 ppm; 3.59 A increased from 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.3-3.7 1.8/4772=82, 3.8=82...(19) HG3 ARG 141 - HA GLU 142 far 13 86 15 - 3.0-6.6 HG2 ARG 140 - HA ARG 141 far 0 63 0 - 5.5-6.5 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 5.8-14.4 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 8.8-9.5 HB2 ARG 145 - HA GLU 142 far 0 75 0 - 8.9-11.9 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 9.7-11.2 Violated in 3 structures by 0.01 A. Peak 4774 from aliabs.peaks (3.20, 4.24, 56.73 ppm; 4.49 A increased from 3.78 A): 3 out of 12 assignments used, quality = 1.00: * HD2 ARG 141 + HA ARG 141 OK 100 100 100 100 4.2-4.9 3.0/4772=84, 3.0/4773=79...(14) HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 3.5-4.6 3.0/4772=84, 3.0/4773=79...(15) HD2 ARG 140 + HA ARG 141 OK 21 93 25 92 4.5-8.0 ~7837=31, ~7834=30...(16) HD2 ARG 144 - HA GLU 142 far 10 69 15 - 4.1-9.8 HD3 ARG 140 - HA ARG 141 far 9 93 10 - 4.8-7.9 HD2 ARG 141 - HA GLU 142 far 9 86 10 - 4.1-8.0 HD3 ARG 141 - HA GLU 142 far 9 85 10 - 2.5-7.7 HD2 ARG 144 - HA ARG 141 lone 2 87 35 5 3.5-13.3 3.0/4772=1, 3.0/4796=1 HD3 ARG 144 - HA ARG 141 lone 1 95 30 5 2.0-12.7 3.0/4772=1, 3.0/4796=1 HD3 ARG 144 - HA GLU 142 far 0 77 0 - 5.5-10.2 HD2 ARG 140 - HA GLU 142 far 0 75 0 - 8.6-11.2 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 4775 from aliabs.peaks (3.21, 4.24, 56.73 ppm; 4.62 A increased from 4.11 A): 3 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 3.5-4.6 3.0/4772=86, 3.0/4773=82...(15) HD2 ARG 141 + HA ARG 141 OK 100 100 100 100 4.2-4.9 3.0/4772=86, 3.0/4773=82...(15) HD2 ARG 140 + HA ARG 141 OK 23 97 25 93 4.5-8.0 ~7837=33, ~7834=32...(16) HD3 ARG 140 - HA ARG 141 far 15 97 15 - 4.8-7.9 HD2 ARG 144 - HA GLU 142 far 9 61 15 - 4.1-9.8 HD3 ARG 141 - HA GLU 142 far 9 86 10 - 2.5-7.7 HD2 ARG 141 - HA GLU 142 far 9 85 10 - 4.1-8.0 HD3 ARG 144 - HA ARG 141 lone 1 89 30 5 2.0-12.7 3.0/4772=1, 3.0/4796=1 HD2 ARG 144 - HA ARG 141 lone 1 78 35 5 3.5-13.3 3.0/4772=1, 3.0/4796=1 HD3 ARG 144 - HA GLU 142 far 0 71 0 - 5.5-10.2 HD2 ARG 140 - HA GLU 142 far 0 81 0 - 8.6-11.2 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 4778 from aliabs.peaks (4.24, 1.82, 30.40 ppm; 3.42 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 142 + HB2 ARG 141 OK 30 97 35 89 4.0-5.6 2.9/7851=42, ~7852=30...(18) HA SER 138 - HB2 ARG 141 far 9 57 15 - 3.9-4.7 HA ALA 135 - HB VAL 80 far 0 68 0 - 6.8-7.2 HA ALA 134 - HB2 ARG 141 far 0 71 0 - 7.8-10.3 HB THR 92 - HB3 MET 68 far 0 92 0 - 8.3-8.8 HA LYS 93 - HB3 MET 68 far 0 90 0 - 8.4-8.8 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 8.9-10.3 HA ALA 134 - HB VAL 80 far 0 66 0 - 9.3-9.7 HA LYS 85 - HB VAL 80 far 0 95 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 4779 from aliabs.peaks (1.82, 1.82, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HB2 ARG 141 OK 100 100 - 100 HB3 MET 68 + HB3 MET 68 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 96 96 - 100 Peak 4780 from aliabs.peaks (1.89, 1.82, 30.40 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 - HB3 MET 68 far 0 63 0 - 3.2-3.2 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 5.1-10.8 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.6-6.8 HB3 LEU 126 - HB VAL 80 far 0 60 0 - 5.6-5.9 HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 5.8-5.9 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.5-6.7 HB3 LYS 76 - HB VAL 80 far 0 55 0 - 8.2-8.9 HB2 MET 59 - HB3 MET 68 far 0 71 0 - 9.0-11.7 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 9.5-9.9 HB3 LYS 85 - HB VAL 80 far 0 73 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4781 from aliabs.peaks (1.61, 1.82, 30.40 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HG2 ARG 144 - HB2 ARG 141 far 0 100 0 - 4.7-11.6 HG3 ARG 144 - HB2 ARG 141 far 0 97 0 - 4.7-11.3 HB2 LEU 79 - HB VAL 80 far 0 92 0 - 6.3-6.5 HB2 LEU 66 - HB3 MET 68 far 0 68 0 - 6.6-7.0 HB3 LEU 64 - HB3 MET 68 far 0 76 0 - 8.1-8.8 HG3 ARG 109 - HB VAL 80 far 0 58 0 - 8.7-9.8 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 9.2-9.6 HG LEU 108 - HB3 MET 68 far 0 99 0 - 9.6-10.4 HB2 LEU 87 - HB VAL 80 far 0 88 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4782 from aliabs.peaks (1.68, 1.82, 30.40 ppm; 3.52 A): 3 out of 13 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 95 95 100 100 1.8-1.8 1.8=100 HB2 LEU 95 + HB3 MET 68 OK 85 86 100 98 2.9-3.3 3.1/8429=31, 1985/2.9=25...(29) HB3 LEU 95 - HB3 MET 68 far 0 80 0 - 4.5-4.9 HB VAL 71 - HB3 MET 68 far 0 86 0 - 5.1-5.2 HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 5.4-8.0 HG LEU 97 - HB3 MET 68 far 0 99 0 - 6.3-6.7 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 7.1-14.5 HG13 ILE 136 - HB VAL 80 far 0 85 0 - 9.0-9.5 HG LEU 26 - HB3 MET 68 far 0 98 0 - 9.0-9.7 HD2 LYS 93 - HB3 MET 68 far 0 71 0 - 9.0-12.0 HG2 ARG 124 - HB VAL 80 far 0 58 0 - 9.7-11.7 HD3 LYS 93 - HB3 MET 68 far 0 84 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4783 from aliabs.peaks (3.20, 1.82, 30.40 ppm; 3.97 A): 2 out of 10 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.1-3.9 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 9 95 10 - 4.0-12.6 HD2 ARG 140 - HB2 ARG 141 far 9 93 10 - 4.3-9.8 HD2 ARG 144 - HB2 ARG 141 far 4 87 5 - 4.3-13.1 HD3 ARG 140 - HB2 ARG 141 far 0 93 0 - 5.4-9.7 HA VAL 73 - HB VAL 80 far 0 97 0 - 9.0-9.3 HA VAL 73 - HB3 MET 68 far 0 99 0 - 9.5-9.7 HB3 TYR 117 - HB VAL 80 far 0 90 0 - 9.7-11.4 HA LEU 39 - HB3 MET 68 far 0 99 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4784 from aliabs.peaks (3.21, 1.82, 30.40 ppm; 5.05 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.1-3.9 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD2 ARG 140 - HB2 ARG 141 far 15 97 15 - 4.3-9.8 HD2 ARG 144 - HB2 ARG 141 far 12 78 15 - 4.3-13.1 HD3 ARG 144 - HB2 ARG 141 far 9 89 10 - 4.0-12.6 HD3 ARG 140 - HB2 ARG 141 far 5 97 5 - 5.4-9.7 HA VAL 73 - HB VAL 80 far 0 96 0 - 9.0-9.3 HA VAL 73 - HB3 MET 68 far 0 98 0 - 9.5-9.7 HB3 TYR 117 - HB VAL 80 far 0 94 0 - 9.7-11.4 HA LEU 39 - HB3 MET 68 far 0 98 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4787 from aliabs.peaks (4.24, 1.89, 30.40 ppm; 3.32 A): 2 out of 13 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 138 + HB3 ARG 141 OK 44 57 100 77 2.6-3.1 9717=32, 10468/2.8=15...(12) HA ARG 141 - HB2 ARG 144 far 6 57 10 - 2.9-11.3 HA ARG 141 - HB3 ARG 140 far 0 90 0 - 4.4-4.6 HA GLU 142 - HB3 ARG 141 far 0 97 0 - 4.5-5.2 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 5.8-9.7 HA SER 138 - HB3 ARG 140 far 0 46 0 - 6.9-7.3 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.7-8.1 HA ALA 134 - HB3 ARG 141 far 0 71 0 - 7.9-9.1 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 7.9-8.7 HA SER 138 - HB2 ARG 144 far 0 26 0 - 8.2-14.3 HA THR 102 - HB2 ARG 144 far 0 36 0 - 8.7-20.6 HA ALA 134 - HB3 ARG 140 far 0 58 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4788 from aliabs.peaks (1.82, 1.89, 30.40 ppm; 2.51 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 5.1-10.8 HB2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.6-6.8 HD3 LYS 86 - HB2 ARG 144 far 0 36 0 - 7.1-16.4 HD3 LYS 86 - HB3 ARG 141 far 0 76 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 4789 from aliabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 141 + HB3 ARG 141 OK 100 100 - 100 HB3 ARG 140 + HB3 ARG 140 OK 90 90 - 100 HB2 ARG 144 + HB2 ARG 144 OK 46 46 - 100 Peak 4790 from aliabs.peaks (1.61, 1.89, 30.40 ppm; 3.04 A increased from 2.70 A): 3 out of 11 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.9-3.0 2.8=100 HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HB3 ARG 140 far 0 90 0 - 3.9-13.2 HG3 ARG 144 - HB3 ARG 140 far 0 85 0 - 4.4-14.1 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 4.8-12.8 HG2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.1-7.5 HG3 ARG 144 - HB3 ARG 141 far 0 97 0 - 5.5-12.4 HG2 ARG 144 - HB3 ARG 141 far 0 100 0 - 5.7-12.5 HG3 ARG 109 - HB2 ARG 144 far 0 29 0 - 8.6-21.6 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4791 from aliabs.peaks (1.68, 1.89, 30.40 ppm; 2.84 A): 2 out of 13 assignments used, quality = 1.00: * HG3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.9-3.0 2.9=90, 1.8/4744=40...(33) HB2 ARG 145 - HB2 ARG 144 far 0 48 0 - 3.8-5.5 HG3 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.8-7.8 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 5.3-13.3 HG2 ARG 140 - HB3 ARG 141 far 0 63 0 - 5.4-6.7 HB2 ARG 145 - HB3 ARG 140 far 0 80 0 - 5.4-16.8 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 5.8-15.8 HG13 ILE 136 - HB3 ARG 140 far 0 77 0 - 8.2-8.7 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 8.5-14.3 HD2 LYS 86 - HB2 ARG 144 far 0 43 0 - 8.8-17.3 HD2 LYS 86 - HB3 ARG 141 far 0 87 0 - 9.4-11.0 HG13 ILE 136 - HB2 ARG 144 far 0 46 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 4792 from aliabs.peaks (3.20, 1.89, 30.40 ppm; 3.54 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.1-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.0-4.0 3.5=100 HD2 ARG 140 + HB3 ARG 140 OK 80 80 100 100 1.9-3.5 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 2.0-3.6 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 49 50 100 99 2.0-3.9 4.0=72, 4931/1.8=31...(24) HD2 ARG 144 + HB2 ARG 144 OK 41 43 95 99 2.1-4.2 4.0=72, 4931/1.8=31...(24) HD3 ARG 144 - HB3 ARG 140 far 4 82 5 - 3.6-15.6 HD2 ARG 144 - HB3 ARG 140 far 4 73 5 - 3.8-15.9 HD3 ARG 144 - HB3 ARG 141 far 0 95 0 - 4.9-13.5 HD2 ARG 140 - HB2 ARG 144 far 0 48 0 - 5.2-16.1 HD2 ARG 140 - HB3 ARG 141 far 0 93 0 - 5.3-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 48 0 - 5.4-17.2 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 5.5-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 6.2-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 6.2-13.8 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.3-8.3 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4793 from aliabs.peaks (3.21, 1.89, 30.40 ppm; 4.09 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.0-4.0 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.1-3.7 3.5=100 HD2 ARG 140 + HB3 ARG 140 OK 85 85 100 100 1.9-3.5 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 2.0-3.6 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 45 45 100 100 2.0-3.9 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 38 38 100 100 2.1-4.2 4.0=100 HD3 ARG 144 - HB3 ARG 140 far 4 75 5 - 3.6-15.6 HD2 ARG 144 - HB3 ARG 140 far 3 65 5 - 3.8-15.9 HD3 ARG 144 - HB3 ARG 141 far 0 89 0 - 4.9-13.5 HD2 ARG 140 - HB2 ARG 144 far 0 52 0 - 5.2-16.1 HD2 ARG 140 - HB3 ARG 141 far 0 97 0 - 5.3-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 52 0 - 5.4-17.2 HD2 ARG 144 - HB3 ARG 141 far 0 78 0 - 5.5-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.2 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 6.2-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.2-13.8 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.3-8.3 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4796 from aliabs.peaks (4.24, 1.61, 27.30 ppm; 3.16 A): 2 out of 15 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.1-3.2 4772=97, 4773/1.8=57...(20) HA ARG 49 + HG3 ARG 49 OK 27 28 100 95 3.1-3.5 3.9=53, 3.6/6477=28...(16) HA GLU 142 - HG2 ARG 141 far 14 97 15 - 3.6-6.5 HA ARG 141 - HG3 ARG 144 lone 1 92 30 5 2.7-11.4 3.6/7853=2, 4772=2 HA ARG 141 - HG2 ARG 144 lone 1 99 25 4 3.0-10.8 3.6/7853=1, 4772=1, 4772/1.8=1 HA2 GLY 50 - HG3 ARG 49 far 0 50 0 - 3.8-6.4 HA GLU 142 - HG3 ARG 144 far 0 86 0 - 3.9-9.5 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 4.8-8.1 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 4.8-8.7 HA SER 138 - HG2 ARG 141 far 0 57 0 - 4.9-5.3 HA SER 138 - HG3 ARG 144 far 0 48 0 - 8.1-15.0 HA SER 138 - HG2 ARG 144 far 0 56 0 - 8.2-15.2 HA ALA 134 - HG2 ARG 141 far 0 71 0 - 8.3-10.9 HA ALA 135 - HG2 ARG 141 far 0 73 0 - 9.8-10.9 HA THR 102 - HG2 ARG 144 far 0 74 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 4797 from aliabs.peaks (1.82, 1.61, 27.30 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HB2 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.7-11.6 HB2 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.7-11.3 HD3 LYS 86 - HG3 ARG 144 far 0 64 0 - 6.3-15.3 HD3 LYS 86 - HG2 ARG 144 far 0 74 0 - 7.3-15.8 Violated in 0 structures by 0.00 A. Peak 4798 from aliabs.peaks (1.89, 1.61, 27.30 ppm; 3.11 A): 3 out of 11 assignments used, quality = 1.00: * HB3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.9-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 89 89 100 100 2.2-3.0 3.0=100 HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 13 53 25 - 3.2-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 99 0 - 3.9-13.2 HB2 LYS 48 - HG3 ARG 49 far 0 45 0 - 3.9-7.9 HB3 ARG 140 - HG3 ARG 144 far 0 91 0 - 4.4-14.1 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 4.8-12.8 HB3 ARG 140 - HG2 ARG 141 far 0 100 0 - 5.1-7.5 HB3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.5-12.4 HB3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 4799 from aliabs.peaks (1.61, 1.61, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + HG2 ARG 141 OK 100 100 - 100 HG2 ARG 144 + HG2 ARG 144 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 87 87 - 100 HG3 ARG 49 + HG3 ARG 49 OK 58 58 - 100 Peak 4800 from aliabs.peaks (1.68, 1.61, 27.30 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 3.9-7.4 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 4.1-8.0 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.7-13.4 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 4.9-7.4 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.9-13.0 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 5.5-8.8 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 6.0-7.5 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 6.8-15.3 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 6.9-16.2 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 7.1-16.2 HD2 LYS 86 - HG3 ARG 144 far 0 75 0 - 8.1-16.9 HD2 LYS 86 - HG2 ARG 144 far 0 85 0 - 9.0-17.5 Violated in 0 structures by 0.00 A. Peak 4801 from aliabs.peaks (3.20, 1.61, 27.30 ppm; 3.35 A): 6 out of 20 assignments used, quality = 1.00: * HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 85 85 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 83 83 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 9 95 10 - 3.3-14.5 HD2 ARG 140 - HG2 ARG 141 far 5 93 5 - 3.9-10.5 HD2 ARG 144 - HG2 ARG 141 far 4 87 5 - 3.0-15.0 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 54 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 92 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.5-14.4 HD2 ARG 140 - HG2 ARG 144 far 0 92 0 - 5.7-15.1 HD2 ARG 140 - HG3 ARG 144 far 0 82 0 - 6.1-16.0 HD3 ARG 140 - HG3 ARG 144 far 0 82 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 53 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4802 from aliabs.peaks (3.21, 1.61, 27.30 ppm; 3.82 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 77 77 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 66 66 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 13 89 15 - 3.3-14.5 HD2 ARG 140 - HG2 ARG 141 far 5 97 5 - 3.9-10.5 HD2 ARG 144 - HG2 ARG 141 far 4 78 5 - 3.0-15.0 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 58 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 96 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.5-14.4 HD2 ARG 140 - HG2 ARG 144 far 0 96 0 - 5.7-15.1 HD2 ARG 140 - HG3 ARG 144 far 0 87 0 - 6.1-16.0 HD3 ARG 140 - HG3 ARG 144 far 0 87 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 57 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4805 from aliabs.peaks (4.24, 1.68, 27.30 ppm; 3.56 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.3-3.7 4773=98, 4772/1.8=81...(19) HA SER 138 + HG3 ARG 141 OK 24 57 55 76 3.2-4.6 9717/2.8=24, 10468=21...(13) HA GLU 142 - HG3 ARG 141 far 14 97 15 - 3.0-6.6 HB THR 99 - HG2 ARG 89 far 0 33 0 - 4.9-7.5 HA ALA 134 - HG3 ARG 141 far 0 71 0 - 6.8-10.2 HA LYS 93 - HG2 ARG 89 far 0 58 0 - 6.8-9.9 HB THR 92 - HG2 ARG 89 far 0 61 0 - 7.2-8.5 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 8.2-10.1 HA LYS 85 - HG2 ARG 89 far 0 67 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 4806 from aliabs.peaks (1.82, 1.68, 27.30 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 LYS 93 - HG2 ARG 89 far 0 52 0 - 5.8-9.3 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 7.3-11.7 HG2 PRO 57 - HG LEU 26 far 0 40 0 - 8.0-9.2 HB2 LYS 24 - HG LEU 26 far 0 62 0 - 8.1-9.0 HD3 LYS 86 - HG3 ARG 141 far 0 76 0 - 8.8-11.6 HB3 MET 68 - HG LEU 26 far 0 65 0 - 9.0-9.7 HB3 LEU 72 - HG2 ARG 89 far 0 58 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4807 from aliabs.peaks (1.89, 1.68, 27.30 ppm; 2.82 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-2.8 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 62 62 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG2 ARG 89 far 0 69 0 - 4.5-8.1 HB3 ARG 140 - HG3 ARG 141 far 0 100 0 - 4.8-7.8 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 5.3-13.3 HB3 LYS 24 - HG LEU 26 far 0 60 0 - 7.5-9.1 HB3 LYS 85 - HG2 ARG 89 far 0 47 0 - 8.3-11.0 HB ILE 101 - HG2 ARG 89 far 0 57 0 - 8.6-10.9 HB3 LYS 76 - HG2 ARG 89 far 0 35 0 - 8.8-10.8 HB2 LYS 36 - HG LEU 26 far 0 57 0 - 9.1-11.2 HB3 GLN 111 - HG LEU 26 far 0 60 0 - 9.2-10.3 HB2 MET 59 - HG LEU 26 far 0 40 0 - 9.6-12.3 QE MET 68 - HG2 ARG 89 far 0 38 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4808 from aliabs.peaks (1.61, 1.68, 27.30 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HG2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 4.7-13.4 HB2 LEU 87 - HG2 ARG 89 far 0 60 0 - 4.8-8.1 HB2 LEU 66 - HG LEU 26 far 0 38 0 - 4.8-5.5 HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 4.9-13.0 HB3 LEU 64 - HG LEU 26 far 0 43 0 - 6.9-8.0 HD2 LYS 24 - HG LEU 26 far 0 43 0 - 7.6-10.5 HG LEU 108 - HG2 ARG 89 far 0 69 0 - 8.8-10.3 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4809 from aliabs.peaks (1.68, 1.68, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 141 + HG3 ARG 141 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 62 62 - 100 HG2 ARG 89 + HG2 ARG 89 OK 55 55 - 100 Peak 4810 from aliabs.peaks (3.20, 1.68, 27.30 ppm; 4.13 A): 2 out of 10 assignments used, quality = 1.00: * HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 9 93 10 - 4.1-10.0 HD3 ARG 144 - HG3 ARG 141 far 5 95 5 - 4.3-14.8 HD3 ARG 140 - HG3 ARG 141 far 5 93 5 - 4.6-9.5 HD2 ARG 144 - HG3 ARG 141 far 4 87 5 - 4.2-15.4 HA LEU 39 - HG LEU 26 far 0 64 0 - 7.0-8.2 HD3 ARG 55 - HG LEU 26 far 0 63 0 - 8.7-12.4 HA VAL 73 - HG2 ARG 89 far 0 69 0 - 9.5-11.3 HD2 ARG 55 - HG LEU 26 far 0 65 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4811 from aliabs.peaks (3.21, 1.68, 27.30 ppm; 3.19 A): 3 out of 11 assignments used, quality = 1.00: * HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 36 36 100 100 2.3-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 0 97 0 - 4.1-10.0 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 4.2-15.4 HD3 ARG 144 - HG3 ARG 141 far 0 89 0 - 4.3-14.8 HD3 ARG 140 - HG3 ARG 141 far 0 97 0 - 4.6-9.5 HA LEU 39 - HG LEU 26 far 0 62 0 - 7.0-8.2 HD3 ARG 55 - HG LEU 26 far 0 60 0 - 8.7-12.4 HA VAL 73 - HG2 ARG 89 far 0 68 0 - 9.5-11.3 HD2 ARG 55 - HG LEU 26 far 0 63 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4814 from aliabs.peaks (4.24, 3.20, 43.40 ppm; 5.60 A): 6 out of 30 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 4.2-4.9 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 3.5-4.6 5.2=100 HA SER 138 + HD2 ARG 141 OK 54 57 100 95 2.8-4.3 9717/3.5=39...(11) HA SER 138 + HD3 ARG 141 OK 53 56 100 96 2.0-5.5 9717/3.5=39...(11) HA GLU 142 + HD3 ARG 141 OK 35 95 40 93 2.5-7.7 ~7854=50, ~7853=38...(7) HA GLU 142 + HD2 ARG 141 OK 22 97 25 93 4.1-8.0 ~7854=50, ~7853=38...(7) HA ARG 141 - HD2 ARG 140 poor 20 80 25 99 4.5-8.0 ~7837=50, ~7834=49...(15) HA ARG 141 - HD3 ARG 140 poor 20 80 25 99 4.8-7.9 ~7837=50, ~7834=49...(15) HA GLU 142 - HD3 ARG 144 poor 15 77 20 - 5.5-10.2 HA GLU 142 - HD2 ARG 144 poor 12 60 20 - 4.1-9.8 HA ARG 141 - HD3 ARG 144 lone 3 84 45 7 2.0-12.7 4772/3.0=2, 4796/3.0=1 HA ARG 141 - HD2 ARG 144 lone 2 65 45 7 3.5-13.3 4772/3.0=2, 4796/3.0=1 HA ALA 134 - HD2 ARG 141 far 0 71 0 - 6.3-9.0 HA SER 138 - HD2 ARG 140 far 0 39 0 - 6.3-8.8 HA ALA 134 - HD3 ARG 141 far 0 69 0 - 6.9-10.2 HA SER 138 - HD3 ARG 140 far 0 39 0 - 7.0-8.9 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 7.3-11.1 HA ALA 134 - HD2 ARG 140 far 0 50 0 - 7.3-10.3 HA SER 138 - HD3 ARG 144 far 0 42 0 - 7.4-16.3 HA ALA 134 - HD3 ARG 140 far 0 50 0 - 7.5-10.4 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.7-9.5 HA SER 138 - HD2 ARG 144 far 0 31 0 - 8.0-16.6 HA GLU 142 - HD2 ARG 140 far 0 74 0 - 8.6-11.2 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 9.1-11.2 HA THR 102 - HD3 ARG 144 far 0 57 0 - 9.1-21.4 HA ALA 135 - HD2 ARG 140 far 0 52 0 - 9.2-10.8 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 9.2-10.8 HA LYS 85 - HD3 ARG 144 far 0 81 0 - 9.4-21.3 HA THR 102 - HD2 ARG 144 far 0 42 0 - 9.6-20.6 HB THR 102 - HD3 ARG 144 far 0 83 0 - 9.8-22.3 Violated in 0 structures by 0.00 A. Peak 4815 from aliabs.peaks (1.82, 3.20, 43.40 ppm; 5.81 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.1-3.9 3.5=100 HB2 ARG 141 - HD2 ARG 144 poor 20 65 30 - 4.3-13.1 HB2 ARG 141 - HD2 ARG 140 poor 16 80 20 - 4.3-9.8 HB2 ARG 141 - HD3 ARG 140 far 12 80 15 - 5.4-9.7 HD3 LYS 86 - HD2 ARG 144 far 4 42 10 - 5.8-16.7 HD3 LYS 86 - HD3 ARG 144 far 3 57 5 - 5.0-16.5 HB2 ARG 141 - HD3 ARG 144 lone 2 84 25 9 4.0-12.6 ~4772=1, ~4772=1, ~4796=1 HG2 PRO 57 - HD2 ARG 55 far 0 59 0 - 7.3-11.6 HG2 PRO 57 - HD3 ARG 55 far 0 56 0 - 8.2-11.5 HD3 LYS 86 - HD3 ARG 141 far 0 74 0 - 9.1-13.7 HD3 LYS 86 - HD2 ARG 141 far 0 76 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4816 from aliabs.peaks (1.89, 3.20, 43.40 ppm; 4.57 A): 6 out of 21 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.0-4.0 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 79 79 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 2.0-3.6 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.0-3.9 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.1-4.2 4.0=100 HB3 ARG 140 - HD3 ARG 144 poor 17 83 20 - 3.6-15.6 HB3 ARG 141 - HD3 ARG 144 far 8 84 10 - 4.9-13.5 HB3 ARG 140 - HD2 ARG 144 far 6 65 10 - 3.8-15.9 HB2 ARG 144 - HD2 ARG 140 far 0 67 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 80 0 - 5.3-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 67 0 - 5.4-17.2 HB3 ARG 141 - HD2 ARG 144 far 0 65 0 - 5.5-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 100 0 - 5.9-8.2 HB3 ARG 141 - HD3 ARG 140 far 0 80 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 99 0 - 6.3-8.3 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 7.2-14.6 HB3 ARG 89 - HD2 ARG 144 far 0 58 0 - 8.3-24.9 HB3 ARG 89 - HD3 ARG 144 far 0 76 0 - 9.0-25.0 HB3 GLN 111 - HD2 ARG 55 far 0 84 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4817 from aliabs.peaks (1.61, 3.20, 43.40 ppm; 4.00 A): 6 out of 24 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 78 78 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 65 65 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 61 61 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 13 84 15 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 7 65 10 - 3.0-15.0 HG2 ARG 141 - HD2 ARG 140 far 4 80 5 - 3.9-10.5 HG2 ARG 141 - HD3 ARG 140 far 0 80 0 - 5.0-9.9 HG2 ARG 144 - HD3 ARG 140 far 0 79 0 - 5.4-16.4 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 99 0 - 5.5-14.4 HG2 ARG 144 - HD2 ARG 140 far 0 79 0 - 5.7-15.1 HG3 ARG 144 - HD2 ARG 140 far 0 75 0 - 6.1-16.0 HG3 ARG 144 - HD3 ARG 140 far 0 75 0 - 6.4-17.4 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 6.9-15.1 HG3 ARG 109 - HD3 ARG 140 far 0 43 0 - 7.2-10.6 HG3 ARG 109 - HD2 ARG 140 far 0 43 0 - 7.2-10.9 HG3 ARG 109 - HD2 ARG 144 far 0 34 0 - 7.9-24.0 HB3 LEU 64 - HD2 ARG 55 far 0 64 0 - 8.5-13.7 HG3 ARG 109 - HD3 ARG 144 far 0 46 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 60 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4818 from aliabs.peaks (1.68, 3.20, 43.40 ppm; 4.39 A): 4 out of 29 assignments used, quality = 1.00: * HG3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.5-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 43 43 100 100 2.3-3.0 2.9=100 HB2 ARG 145 - HD2 ARG 144 poor 11 56 20 - 4.1-8.2 HB2 ARG 145 - HD3 ARG 144 far 11 73 15 - 3.6-8.2 HG3 ARG 141 - HD3 ARG 144 far 8 84 10 - 4.3-14.8 HG3 ARG 141 - HD2 ARG 140 far 8 80 10 - 4.1-10.0 HG3 ARG 141 - HD3 ARG 140 far 4 80 5 - 4.6-9.5 HB2 ARG 145 - HD2 ARG 140 far 3 70 5 - 4.4-19.2 HG3 ARG 141 - HD2 ARG 144 far 3 65 5 - 4.2-15.4 HB2 ARG 145 - HD3 ARG 140 far 0 70 0 - 5.2-19.8 HG13 ILE 136 - HD2 ARG 140 far 0 67 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 67 0 - 5.7-8.2 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 5.9-8.7 HG2 ARG 140 - HD3 ARG 141 far 0 61 0 - 6.2-9.1 HG2 ARG 140 - HD3 ARG 144 far 0 46 0 - 6.5-17.5 HG2 ARG 140 - HD2 ARG 144 far 0 34 0 - 6.6-17.8 HD2 LYS 86 - HD3 ARG 144 far 0 67 0 - 6.7-18.3 HB2 PRO 57 - HD2 ARG 55 far 0 57 0 - 7.1-11.8 HD2 LYS 86 - HD2 ARG 144 far 0 50 0 - 7.4-18.4 HB2 PRO 57 - HD3 ARG 55 far 0 53 0 - 8.0-11.5 HB2 ARG 145 - HD3 ARG 141 far 0 92 0 - 8.6-17.6 HG LEU 26 - HD3 ARG 55 far 0 82 0 - 8.7-12.4 HG LEU 26 - HD2 ARG 55 far 0 86 0 - 9.5-12.7 HB2 ARG 145 - HD2 ARG 141 far 0 93 0 - 9.7-17.4 HG13 ILE 136 - HD2 ARG 144 far 0 53 0 - 9.7-23.0 HD2 LYS 86 - HD3 ARG 141 far 0 85 0 - 9.7-14.1 HD2 LYS 86 - HD2 ARG 141 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4819 from aliabs.peaks (3.20, 3.20, 43.40 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 89 89 - 100 HD3 ARG 55 + HD3 ARG 55 OK 83 83 - 100 HD3 ARG 144 + HD3 ARG 144 OK 75 75 - 100 HD2 ARG 140 + HD2 ARG 140 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 70 70 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 Peak 4820 from aliabs.peaks (3.21, 3.20, 43.40 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 88 88 - 100 HD3 ARG 55 + HD3 ARG 55 OK 80 80 - 100 HD2 ARG 140 + HD2 ARG 140 OK 75 75 - 100 HD3 ARG 140 + HD3 ARG 140 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Reference assignment not found: HD3 ARG 141 - HD2 ARG 141 Peak 4823 from aliabs.peaks (4.24, 3.21, 43.40 ppm; 5.73 A): 8 out of 26 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 3.5-4.6 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 4.2-4.9 5.2=100 HA SER 138 + HD3 ARG 141 OK 55 57 100 96 2.0-5.5 9717/3.5=40...(11) HA SER 138 + HD2 ARG 141 OK 53 56 100 95 2.8-4.3 9717/3.5=40...(11) HA GLU 142 + HD3 ARG 141 OK 41 97 45 94 2.5-7.7 ~7854=52, ~7853=39...(7) HA ARG 141 + HD2 ARG 140 OK 23 91 25 99 4.5-8.0 ~7837=52, ~7834=52...(15) HA ARG 141 + HD3 ARG 140 OK 23 91 25 99 4.8-7.9 ~7837=52, ~7834=52...(15) HA GLU 142 + HD2 ARG 141 OK 22 95 25 94 4.1-8.0 ~7854=52, ~7853=39...(7) HA GLU 142 - HD3 ARG 144 poor 13 63 20 - 5.5-10.2 HA ALA 134 - HD2 ARG 141 far 3 69 5 - 6.3-9.0 HA ARG 141 - HD3 ARG 144 lone 2 70 45 7 2.0-12.7 4772/3.0=2, 4796/3.0=1 HA SER 138 - HD2 ARG 140 far 0 47 0 - 6.3-8.8 HA ALA 134 - HD3 ARG 141 far 0 71 0 - 6.9-10.2 HA SER 138 - HD3 ARG 140 far 0 47 0 - 7.0-8.9 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 7.3-11.1 HA ALA 134 - HD2 ARG 140 far 0 59 0 - 7.3-10.3 HA SER 138 - HD3 ARG 144 far 0 33 0 - 7.4-16.3 HA ALA 134 - HD3 ARG 140 far 0 59 0 - 7.5-10.4 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.7-9.5 HA GLU 142 - HD2 ARG 140 far 0 85 0 - 8.6-11.2 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 9.1-11.2 HA THR 102 - HD3 ARG 144 far 0 45 0 - 9.1-21.4 HA ALA 135 - HD2 ARG 140 far 0 61 0 - 9.2-10.8 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 9.2-10.8 HA LYS 85 - HD3 ARG 144 far 0 67 0 - 9.4-21.3 HB THR 102 - HD3 ARG 144 far 0 68 0 - 9.8-22.3 Violated in 0 structures by 0.00 A. Peak 4824 from aliabs.peaks (1.82, 3.21, 43.40 ppm; 5.69 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.1-3.9 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-4.1 3.5=100 HB2 ARG 141 - HD2 ARG 140 poor 18 91 20 - 4.3-9.8 HB2 ARG 141 - HD3 ARG 144 poor 17 70 25 - 4.0-12.6 HB2 ARG 141 - HD3 ARG 140 far 14 91 15 - 5.4-9.7 HD3 LYS 86 - HD3 ARG 144 far 2 45 5 - 5.0-16.5 HG2 PRO 57 - HD2 ARG 55 far 0 57 0 - 7.3-11.6 HG2 PRO 57 - HD3 ARG 55 far 0 49 0 - 8.2-11.5 HD3 LYS 86 - HD3 ARG 141 far 0 76 0 - 9.1-13.7 HD3 LYS 86 - HD2 ARG 141 far 0 74 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4825 from aliabs.peaks (1.89, 3.21, 43.40 ppm; 4.64 A): 5 out of 17 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.0-4.0 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.1-3.7 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 91 91 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 2.0-3.6 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.0-3.9 4.0=100 HB3 ARG 140 - HD3 ARG 144 poor 14 69 20 - 3.6-15.6 HB3 ARG 141 - HD3 ARG 144 far 7 70 10 - 4.9-13.5 HB2 ARG 144 - HD2 ARG 140 far 0 78 0 - 5.2-16.1 HB3 ARG 141 - HD2 ARG 140 far 0 91 0 - 5.3-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 78 0 - 5.4-17.2 HB3 ARG 140 - HD2 ARG 141 far 0 99 0 - 5.9-8.2 HB3 ARG 141 - HD3 ARG 140 far 0 91 0 - 6.2-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 100 0 - 6.3-8.3 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 7.2-14.6 HB3 ARG 89 - HD3 ARG 144 far 0 62 0 - 9.0-25.0 HB3 GLN 111 - HD2 ARG 55 far 0 81 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4826 from aliabs.peaks (1.61, 3.21, 43.40 ppm; 3.93 A): 4 out of 20 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.6-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 70 15 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 140 far 5 91 5 - 3.9-10.5 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 5.0-9.9 HG2 ARG 144 - HD3 ARG 140 far 0 91 0 - 5.4-16.4 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 100 0 - 5.5-14.4 HG2 ARG 144 - HD2 ARG 140 far 0 91 0 - 5.7-15.1 HG3 ARG 144 - HD2 ARG 140 far 0 86 0 - 6.1-16.0 HG3 ARG 144 - HD3 ARG 140 far 0 86 0 - 6.4-17.4 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 6.9-15.1 HG3 ARG 109 - HD3 ARG 140 far 0 52 0 - 7.2-10.6 HG3 ARG 109 - HD2 ARG 140 far 0 52 0 - 7.2-10.9 HB3 LEU 64 - HD2 ARG 55 far 0 61 0 - 8.5-13.7 HG3 ARG 109 - HD3 ARG 144 far 0 36 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 53 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4827 from aliabs.peaks (1.68, 3.21, 43.40 ppm; 4.44 A): 4 out of 24 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.3-3.0 2.9=100 HG3 ARG 141 - HD2 ARG 140 far 9 91 10 - 4.1-10.0 HB2 ARG 145 - HD3 ARG 144 far 9 60 15 - 3.6-8.2 HG3 ARG 141 - HD3 ARG 144 far 7 70 10 - 4.3-14.8 HG3 ARG 141 - HD3 ARG 140 far 5 91 5 - 4.6-9.5 HB2 ARG 145 - HD2 ARG 140 far 4 81 5 - 4.4-19.2 HB2 ARG 145 - HD3 ARG 140 far 0 81 0 - 5.2-19.8 HG13 ILE 136 - HD2 ARG 140 far 0 78 0 - 5.7-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 78 0 - 5.7-8.2 HG2 ARG 140 - HD2 ARG 141 far 0 61 0 - 5.9-8.7 HG2 ARG 140 - HD3 ARG 141 far 0 63 0 - 6.2-9.1 HG2 ARG 140 - HD3 ARG 144 far 0 36 0 - 6.5-17.5 HD2 LYS 86 - HD3 ARG 144 far 0 54 0 - 6.7-18.3 HB2 PRO 57 - HD2 ARG 55 far 0 54 0 - 7.1-11.8 HB2 PRO 57 - HD3 ARG 55 far 0 47 0 - 8.0-11.5 HB2 ARG 145 - HD3 ARG 141 far 0 93 0 - 8.6-17.6 HG LEU 26 - HD3 ARG 55 far 0 75 0 - 8.7-12.4 HG LEU 26 - HD2 ARG 55 far 0 84 0 - 9.5-12.7 HB2 ARG 145 - HD2 ARG 141 far 0 92 0 - 9.7-17.4 HD2 LYS 86 - HD3 ARG 141 far 0 87 0 - 9.7-14.1 HD2 LYS 86 - HD2 ARG 141 far 0 85 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4828 from aliabs.peaks (3.20, 3.21, 43.40 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 86 86 - 100 HD3 ARG 140 + HD3 ARG 140 OK 81 81 - 100 HD2 ARG 140 + HD2 ARG 140 OK 81 81 - 100 HD3 ARG 55 + HD3 ARG 55 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 61 61 - 100 Reference assignment not found: HD2 ARG 141 - HD3 ARG 141 Peak 4829 from aliabs.peaks (3.21, 3.21, 43.40 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 86 86 - 100 HD2 ARG 140 + HD2 ARG 140 OK 86 86 - 100 HD2 ARG 55 + HD2 ARG 55 OK 85 85 - 100 HD3 ARG 55 + HD3 ARG 55 OK 72 72 - 100 HD3 ARG 144 + HD3 ARG 144 OK 55 55 - 100 Peak 4832 from aliabs.peaks (4.25, 4.25, 56.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 142 + HA GLU 142 OK 100 100 - 100 HA ARG 141 + HA ARG 141 OK 80 80 - 100 Peak 4833 from aliabs.peaks (1.98, 4.25, 56.56 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-5.9 Violated in 3 structures by 0.00 A. Peak 4834 from aliabs.peaks (2.10, 4.25, 56.56 ppm; 2.91 A increased from 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.4-2.8 4846=100, 3.0/4836=44...(23) HB3 GLU 142 - HA ARG 141 far 0 86 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 4835 from aliabs.peaks (2.32, 4.25, 56.56 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.1-3.5 4853=100, 1.8/4836=81...(21) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.4-7.0 Violated in 1 structures by 0.00 A. Peak 4836 from aliabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 142 + HA GLU 142 OK 99 100 100 99 2.0-3.3 4860=64, 1.8/4853=59...(14) HG3 GLU 142 - HA ARG 141 far 0 86 0 - 5.1-6.6 Violated in 3 structures by 0.02 A. Peak 4839 from aliabs.peaks (4.25, 1.98, 29.77 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 138 - HB2 GLU 142 far 0 85 0 - 5.0-7.1 HA ARG 141 - HB2 GLU 142 far 0 97 0 - 5.5-5.9 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 9.2-10.9 Violated in 3 structures by 0.00 A. Peak 4840 from aliabs.peaks (1.98, 1.98, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HB2 GLU 142 OK 100 100 - 100 Peak 4841 from aliabs.peaks (2.10, 1.98, 29.77 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4842 from aliabs.peaks (2.32, 1.98, 29.77 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4843 from aliabs.peaks (2.27, 1.98, 29.77 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4846 from aliabs.peaks (4.25, 2.10, 29.77 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.4-2.8 3.0=100 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 6.4-6.6 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 6.4-8.5 HA SER 138 - HB3 GLU 142 far 0 85 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 4847 from aliabs.peaks (1.98, 2.10, 29.77 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 61 + HB3 LYS 61 OK 34 34 100 100 1.8-1.8 1.8=100 QE MET 11 - HB3 LYS 61 far 6 56 10 - 3.0-5.8 HB3 MET 11 - HB3 LYS 61 far 0 45 0 - 6.7-10.7 QE MET 113 - HB2 GLU 131 far 0 62 0 - 8.3-10.4 QE MET 59 - HB3 LYS 61 far 0 37 0 - 8.8-9.9 HB VAL 63 - HB3 LYS 61 far 0 44 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4848 from aliabs.peaks (2.10, 2.10, 29.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 142 + HB3 GLU 142 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 80 80 - 100 HB3 LYS 61 + HB3 LYS 61 OK 56 56 - 100 Peak 4849 from aliabs.peaks (2.32, 2.10, 29.77 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 81 - HB2 GLU 131 far 0 45 0 - 8.2-10.8 HB2 PRO 98 - HB3 LYS 61 far 0 41 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 4850 from aliabs.peaks (2.27, 2.10, 29.77 ppm; 2.93 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.5-3.0 3.0=93, 1.8/4855=67...(17) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.2-3.0 2.9=100 HG2 GLN 62 - HB3 LYS 61 far 0 55 0 - 4.6-5.5 HG3 GLN 62 - HB3 LYS 61 far 0 54 0 - 5.1-6.4 HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 7.4-8.6 HG3 GLU 81 - HB2 GLU 131 far 0 66 0 - 8.2-10.8 HG2 MET 113 - HB2 GLU 131 far 0 58 0 - 9.3-13.3 HB3 MET 113 - HB2 GLU 131 far 0 85 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4853 from aliabs.peaks (4.25, 2.32, 36.46 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.1-3.5 4.0=100 HA SER 138 - HG2 GLU 142 far 4 85 5 - 4.7-6.6 HA ARG 141 - HG2 GLU 142 far 0 97 0 - 5.4-7.0 HA ALA 135 - HG2 GLU 142 far 0 95 0 - 8.6-10.8 HA LYS 85 - HG2 GLU 142 far 0 87 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 4854 from aliabs.peaks (1.98, 2.32, 36.46 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4855 from aliabs.peaks (2.10, 2.32, 36.46 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4856 from aliabs.peaks (2.32, 2.32, 36.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HG2 GLU 142 OK 100 100 - 100 Peak 4857 from aliabs.peaks (2.27, 2.32, 36.46 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4860 from aliabs.peaks (4.25, 2.27, 36.46 ppm; 4.21 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.0-3.3 4.0=100 HA SER 138 - HG3 GLU 142 poor 17 85 20 - 4.6-7.3 HA ARG 141 - HG3 GLU 142 far 0 97 0 - 5.1-6.6 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.2-9.0 HB THR 99 - HG2 GLU 90 far 0 58 0 - 6.8-8.9 HA LYS 93 - HG2 GLU 90 far 0 44 0 - 8.0-8.3 HB THR 92 - HG2 GLU 90 far 0 76 0 - 8.1-8.6 HA LYS 85 - HG3 GLU 90 far 0 34 0 - 8.3-9.3 HB THR 99 - HG3 GLU 90 far 0 33 0 - 8.4-9.9 HA ALA 135 - HG3 GLU 142 far 0 95 0 - 8.6-11.8 HA LYS 93 - HG3 GLU 90 far 0 25 0 - 9.2-9.4 HA LYS 85 - HG2 GLU 90 far 0 60 0 - 9.4-9.9 HB THR 92 - HG3 GLU 90 far 0 45 0 - 9.5-9.9 HA LYS 85 - HG3 GLU 142 far 0 87 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 4861 from aliabs.peaks (1.98, 2.27, 36.46 ppm; 4.39 A): 6 out of 15 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 74 74 100 100 2.8-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 54 54 100 100 2.8-3.0 3.0=100 HB3 ARG 124 + HG2 GLU 120 OK 45 66 95 73 2.7-5.1 9495/9494=31...(10) HB3 ARG 124 + HG3 GLU 120 OK 38 51 100 76 2.0-3.5 9495/9494=29...(14) HB3 GLU 90 + HG3 GLU 90 OK 31 31 100 100 2.6-2.9 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 54 0 - 5.4-7.0 HG3 GLU 122 - HG2 GLU 120 far 0 34 0 - 7.9-10.8 HB3 GLU 75 - HG3 GLU 90 far 0 45 0 - 7.9-9.6 HG3 GLU 122 - HG3 GLU 120 far 0 25 0 - 8.2-9.8 QE MET 113 - HG2 GLU 131 far 0 64 0 - 8.4-10.7 HB3 GLU 75 - HG2 GLU 90 far 0 75 0 - 8.5-10.8 QE MET 113 - HG2 GLU 120 far 0 50 0 - 8.9-10.9 QE MET 59 - HG2 GLU 90 far 0 46 0 - 9.5-10.6 QE MET 113 - HG3 GLU 120 far 0 38 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4862 from aliabs.peaks (2.10, 2.27, 36.46 ppm; 3.18 A): 2 out of 15 assignments used, quality = 1.00: * HB3 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 131 + HG2 GLU 131 OK 82 82 100 100 2.2-3.0 2.9=100 HB VAL 73 - HG2 GLU 120 far 0 45 0 - 4.5-7.8 HB VAL 73 - HG3 GLU 75 far 0 48 0 - 6.2-6.8 HB VAL 73 - HG3 GLU 120 far 0 34 0 - 6.2-8.0 HG2 PRO 118 - HG2 GLU 120 far 0 65 0 - 6.9-10.5 HB2 PRO 129 - HG2 GLU 131 far 0 83 0 - 6.9-9.9 HB VAL 73 - HG2 GLU 90 far 0 48 0 - 8.0-11.5 HG2 PRO 118 - HG3 GLU 120 far 0 50 0 - 8.4-10.5 HG2 GLU 122 - HG2 GLU 120 far 0 70 0 - 8.7-11.4 HB VAL 73 - HG3 GLU 90 far 0 27 0 - 8.8-10.4 HB2 PRO 129 - HG2 GLU 120 far 0 67 0 - 8.9-12.4 HG2 GLU 122 - HG3 GLU 120 far 0 55 0 - 9.0-10.2 HB2 PRO 129 - HG3 GLU 120 far 0 51 0 - 9.6-11.6 HD2 ARG 49 - HG2 GLU 120 far 0 61 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 4863 from aliabs.peaks (2.32, 2.27, 36.46 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG2 GLU 131 far 0 46 0 - 7.8-10.2 HE2 LYS 123 - HG2 GLU 120 far 0 41 0 - 8.4-10.9 HE2 LYS 123 - HG3 GLU 120 far 0 31 0 - 9.1-10.6 HG3 GLU 81 - HG3 GLU 90 far 0 21 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4864 from aliabs.peaks (2.27, 2.27, 36.46 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HG3 GLU 142 + HG3 GLU 142 OK 100 100 - 100 HG2 GLU 131 + HG2 GLU 131 OK 87 87 - 100 HG2 GLU 90 + HG2 GLU 90 OK 76 76 - 100 HG2 GLU 120 + HG2 GLU 120 OK 67 67 - 100 HG3 GLU 75 + HG3 GLU 75 OK 64 64 - 100 HG3 GLU 120 + HG3 GLU 120 OK 46 46 - 100 HG3 GLU 90 + HG3 GLU 90 OK 35 35 - 100 Peak 4867 from aliabs.peaks (3.92, 3.92, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA2 GLY 143 OK 100 100 - 100 Peak 4868 from aliabs.peaks (3.96, 3.92, 45.14 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA2 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4871 from aliabs.peaks (3.92, 3.96, 45.14 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4872 from aliabs.peaks (3.96, 3.96, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA3 GLY 143 OK 100 100 - 100 Peak 4875 from aliabs.peaks (4.37, 4.37, 55.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HA ARG 144 OK 100 100 - 100 Peak 4876 from aliabs.peaks (1.87, 4.37, 55.57 ppm; 3.05 A increased from 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.0-12.7 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 4877 from aliabs.peaks (1.73, 4.37, 55.57 ppm; 3.14 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 140 - HA ARG 144 far 0 97 0 - 5.4-13.5 Violated in 0 structures by 0.00 A. Peak 4878 from aliabs.peaks (1.60, 4.37, 55.57 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.98: * HG2 ARG 144 + HA ARG 144 OK 92 100 95 97 2.2-4.1 4902=53, 1.8/4911=34...(33) HG3 ARG 144 + HA ARG 144 OK 72 93 80 97 2.5-3.9 3.9=51, 1.8/4902=38...(33) HG2 ARG 141 - HA ARG 144 far 0 100 0 - 5.9-12.6 Violated in 1 structures by 0.00 A. Peak 4879 from aliabs.peaks (1.62, 4.37, 55.57 ppm; 3.28 A increased from 2.92 A): 2 out of 3 assignments used, quality = 0.99: * HG3 ARG 144 + HA ARG 144 OK 93 100 95 98 2.5-3.9 3.9=58, 1.8/4902=41...(33) HG2 ARG 144 + HA ARG 144 OK 87 93 95 98 2.2-4.1 3.9=58, 1.8/4911=37...(33) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 5.9-12.6 Violated in 0 structures by 0.00 A. Peak 4880 from aliabs.peaks (3.18, 4.37, 55.57 ppm; 4.60 A increased from 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-5.0 5.2=71, 3.0/4878=50...(27) HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-4.9 5.2=71, 3.0/4878=50...(27) HD3 ARG 141 - HA ARG 144 far 0 78 0 - 7.3-14.2 HD2 ARG 141 - HA ARG 144 far 0 87 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 4881 from aliabs.peaks (3.19, 4.37, 55.57 ppm; 4.60 A increased from 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-4.9 5.2=71, 3.0/4878=50...(27) HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-5.0 5.2=71, 3.0/4878=50...(27) HD3 ARG 140 - HA ARG 144 far 0 65 0 - 6.0-15.7 HD2 ARG 140 - HA ARG 144 far 0 65 0 - 6.4-14.9 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 7.3-14.2 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 4884 from aliabs.peaks (4.37, 1.87, 30.76 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 144 - HB3 ARG 141 far 0 57 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 4885 from aliabs.peaks (1.87, 1.87, 30.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 144 + HB2 ARG 144 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 46 46 - 100 Peak 4886 from aliabs.peaks (1.73, 1.87, 30.76 ppm; 2.69 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB3 ARG 141 far 0 52 0 - 3.8-7.1 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 4.1-15.0 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 7.0-12.5 HD2 LYS 86 - HB2 ARG 144 far 0 60 0 - 8.8-17.3 HB3 ARG 109 - HB2 ARG 144 far 0 99 0 - 9.3-20.5 HD2 LYS 86 - HB3 ARG 141 far 0 27 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 4887 from aliabs.peaks (1.60, 1.87, 30.76 ppm; 4.13 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 56 56 100 100 2.9-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 4.8-12.8 HG3 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.5-12.4 HG2 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.7-12.5 HG3 ARG 109 - HB2 ARG 144 far 0 73 0 - 8.6-21.6 Violated in 0 structures by 0.00 A. Peak 4888 from aliabs.peaks (1.62, 1.87, 30.76 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 2.9-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 4.8-12.8 HG3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.5-12.4 HG2 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 4889 from aliabs.peaks (3.18, 1.87, 30.76 ppm; 5.39 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=100 HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.9 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 2.1-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.0-4.0 3.5=100 HD2 ARG 144 - HB3 ARG 141 far 9 57 15 - 5.5-14.1 HD3 ARG 144 - HB3 ARG 141 far 6 56 10 - 4.9-13.5 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 6.2-13.8 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4890 from aliabs.peaks (3.19, 1.87, 30.76 ppm; 5.50 A): 4 out of 12 assignments used, quality = 1.00: * HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.9 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 2.1-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.0-4.0 3.5=100 HD2 ARG 144 - HB3 ARG 141 far 8 56 15 - 5.5-14.1 HD2 ARG 140 - HB3 ARG 141 poor 8 30 25 - 5.3-8.8 HD3 ARG 144 - HB3 ARG 141 far 6 57 10 - 4.9-13.5 HD2 ARG 140 - HB2 ARG 144 far 3 65 5 - 5.2-16.1 HD3 ARG 140 - HB2 ARG 144 far 3 65 5 - 5.4-17.2 HD3 ARG 140 - HB3 ARG 141 far 0 30 0 - 6.2-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 6.2-13.8 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 4893 from aliabs.peaks (4.37, 1.73, 30.76 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4894 from aliabs.peaks (1.87, 1.73, 30.76 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 140 - HB3 ARG 144 far 0 83 0 - 5.0-13.9 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 4895 from aliabs.peaks (1.73, 1.73, 30.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 144 + HB3 ARG 144 OK 100 100 - 100 Peak 4896 from aliabs.peaks (1.60, 1.73, 30.76 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HB3 ARG 144 far 0 100 0 - 5.4-13.5 HG3 ARG 109 - HB3 ARG 144 far 0 73 0 - 9.2-20.7 Violated in 0 structures by 0.00 A. Peak 4897 from aliabs.peaks (1.62, 1.73, 30.76 ppm; 3.16 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HB3 ARG 144 far 0 97 0 - 5.4-13.5 Violated in 0 structures by 0.00 A. Peak 4898 from aliabs.peaks (3.18, 1.73, 30.76 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.0 4.0=100 HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=100 HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 6.4-14.8 HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 8.0-15.4 Violated in 0 structures by 0.00 A. Peak 4899 from aliabs.peaks (3.19, 1.73, 30.76 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=100 HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.0 4.0=100 HD2 ARG 140 - HB3 ARG 144 far 0 65 0 - 5.9-16.6 HD3 ARG 140 - HB3 ARG 144 far 0 65 0 - 6.0-16.9 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 6.4-14.8 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 8.0-15.4 Violated in 0 structures by 0.00 A. Peak 4902 from aliabs.peaks (4.37, 1.60, 27.30 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-4.1 3.9=79, 4879/1.8=44...(33) HA ARG 144 + HG3 ARG 144 OK 80 81 100 100 2.5-3.9 3.9=79, 4878/1.8=48...(33) HB THR 51 - HG3 ARG 49 far 0 49 0 - 4.2-6.3 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 5.9-12.6 Violated in 0 structures by 0.00 A. Peak 4903 from aliabs.peaks (1.87, 1.60, 27.30 ppm; 3.04 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 2.9-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 13 52 25 - 3.2-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 83 0 - 3.9-13.2 HB2 LYS 48 - HG3 ARG 49 far 0 52 0 - 3.9-7.9 HB3 ARG 140 - HG3 ARG 144 far 0 60 0 - 4.4-14.1 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.8-12.8 HB3 ARG 140 - HG2 ARG 141 far 0 81 0 - 5.1-7.5 HB3 ARG 141 - HG3 ARG 144 far 0 67 0 - 5.5-12.4 HB3 ARG 141 - HG2 ARG 144 far 0 90 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 4904 from aliabs.peaks (1.73, 1.60, 27.30 ppm; 3.01 A increased from 2.54 A): 3 out of 9 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 48 48 100 100 2.7-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 3.8-9.0 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.4-13.5 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 6.0-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 6.1-14.3 HD2 LYS 86 - HG3 ARG 144 far 0 42 0 - 8.1-16.9 HD2 LYS 86 - HG2 ARG 144 far 0 60 0 - 9.0-17.5 Violated in 0 structures by 0.00 A. Peak 4905 from aliabs.peaks (1.60, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HG2 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 47 47 - 100 Peak 4906 from aliabs.peaks (1.62, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HG2 ARG 141 OK 96 96 - 100 HG2 ARG 144 + HG2 ARG 144 OK 93 93 - 100 HG3 ARG 144 + HG3 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 53 53 - 100 Reference assignment not found: HG3 ARG 144 - HG2 ARG 144 Peak 4907 from aliabs.peaks (3.18, 1.60, 27.30 ppm; 3.33 A): 6 out of 13 assignments used, quality = 1.00: * HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.6-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 76 76 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 10 99 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 99 5 - 3.0-15.0 HG3 MET 46 - HG3 ARG 49 far 0 24 0 - 5.4-7.5 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 5.5-14.4 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 6.9-15.1 Violated in 0 structures by 0.00 A. Peak 4908 from aliabs.peaks (3.19, 1.60, 27.30 ppm; 3.34 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 93 93 100 100 2.6-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 10 99 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 99 5 - 3.0-15.0 HD2 ARG 140 - HG2 ARG 141 far 3 64 5 - 3.9-10.5 HD3 ARG 140 - HG2 ARG 141 far 0 64 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 31 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 65 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 5.5-14.4 HD2 ARG 140 - HG2 ARG 144 far 0 65 0 - 5.7-15.1 HD2 ARG 140 - HG3 ARG 144 far 0 46 0 - 6.1-16.0 HD3 ARG 140 - HG3 ARG 144 far 0 46 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 29 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4911 from aliabs.peaks (4.37, 1.62, 27.30 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.5-3.9 3.9=79, 4878/1.8=48...(33) HA ARG 144 + HG2 ARG 144 OK 80 81 100 100 2.2-4.1 3.9=79, 4879/1.8=44...(33) HB THR 51 - HG3 ARG 49 far 0 64 0 - 4.2-6.3 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 5.9-12.6 Violated in 0 structures by 0.00 A. Peak 4912 from aliabs.peaks (1.87, 1.62, 27.30 ppm; 3.17 A increased from 2.98 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 2.9-3.0 2.8=100 HB3 LYS 48 - HG3 ARG 49 poor 17 67 25 - 3.2-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 60 0 - 3.9-13.2 HB2 LYS 48 - HG3 ARG 49 far 0 67 0 - 3.9-7.9 HB3 ARG 140 - HG3 ARG 144 far 0 83 0 - 4.4-14.1 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.8-12.8 HB3 ARG 140 - HG2 ARG 141 far 0 71 0 - 5.1-7.5 HB3 ARG 141 - HG3 ARG 144 far 0 90 0 - 5.5-12.4 HB3 ARG 141 - HG2 ARG 144 far 0 67 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 4913 from aliabs.peaks (1.73, 1.62, 27.30 ppm; 3.13 A increased from 2.50 A): 3 out of 9 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 62 62 100 100 2.7-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 3.8-9.0 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 5.4-13.5 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 6.0-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 6.1-14.3 HD2 LYS 86 - HG3 ARG 144 far 0 60 0 - 8.1-16.9 HD2 LYS 86 - HG2 ARG 144 far 0 42 0 - 9.0-17.5 Violated in 0 structures by 0.00 A. Peak 4914 from aliabs.peaks (1.60, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 144 + HG3 ARG 144 OK 93 93 - 100 HG2 ARG 141 + HG2 ARG 141 OK 91 91 - 100 HG2 ARG 144 + HG2 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 61 61 - 100 Reference assignment not found: HG2 ARG 144 - HG3 ARG 144 Peak 4915 from aliabs.peaks (1.62, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 144 + HG3 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 87 87 - 100 HG2 ARG 144 + HG2 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 68 68 - 100 Peak 4916 from aliabs.peaks (3.18, 1.62, 27.30 ppm; 3.30 A): 6 out of 13 assignments used, quality = 1.00: * HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.6-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 9 91 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 92 5 - 3.0-15.0 HG3 MET 46 - HG3 ARG 49 far 0 32 0 - 5.4-7.5 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 5.5-14.4 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 6.9-15.1 Violated in 0 structures by 0.00 A. Peak 4917 from aliabs.peaks (3.19, 1.62, 27.30 ppm; 3.31 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 83 83 100 100 2.6-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 77 77 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 9 92 10 - 3.3-14.5 HD2 ARG 144 - HG2 ARG 141 far 5 91 5 - 3.0-15.0 HD2 ARG 140 - HG2 ARG 141 far 0 55 0 - 3.9-10.5 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 5.0-9.9 HG3 MET 46 - HG3 ARG 49 far 0 41 0 - 5.4-7.5 HD3 ARG 140 - HG2 ARG 144 far 0 46 0 - 5.4-16.4 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 5.5-14.1 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 5.5-14.4 HD2 ARG 140 - HG2 ARG 144 far 0 46 0 - 5.7-15.1 HD2 ARG 140 - HG3 ARG 144 far 0 65 0 - 6.1-16.0 HD3 ARG 140 - HG3 ARG 144 far 0 65 0 - 6.4-17.4 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 6.5-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 6.9-15.1 HB3 TYR 117 - HG3 ARG 49 far 0 39 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 4920 from aliabs.peaks (4.37, 3.18, 43.40 ppm; 5.95 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-5.0 5.2=100 HA ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.4-4.9 5.2=100 HA ILE 56 - HD3 ARG 55 poor 9 43 20 - 4.9-8.1 HA ILE 56 - HD2 ARG 55 far 3 33 10 - 4.5-8.4 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 8.7-14.2 HB THR 51 - HD3 ARG 55 far 0 68 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 4921 from aliabs.peaks (1.87, 3.18, 43.40 ppm; 4.18 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=100 HB2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.0-3.9 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 2.1-3.7 3.5=100 HB3 ARG 140 - HD2 ARG 144 far 4 83 5 - 3.8-15.9 HB3 ARG 140 - HD3 ARG 144 far 4 80 5 - 3.6-15.6 HB3 ARG 141 - HD3 ARG 144 far 0 87 0 - 4.9-13.5 HB3 ARG 141 - HD2 ARG 144 far 0 90 0 - 5.5-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 47 0 - 5.9-8.2 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.2-14.6 HB3 ARG 89 - HD2 ARG 144 far 0 63 0 - 8.3-24.9 HB3 ARG 89 - HD3 ARG 144 far 0 60 0 - 9.0-25.0 HB3 GLN 111 - HD2 ARG 55 far 0 31 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4922 from aliabs.peaks (1.73, 3.18, 43.40 ppm; 3.98 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-4.0 4.0=100 HB3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.1-4.2 4.0=100 HG3 ARG 140 - HD2 ARG 144 far 0 97 0 - 5.5-16.9 HG3 ARG 140 - HD3 ARG 144 far 0 95 0 - 5.7-16.6 HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 5.8-9.4 HB ILE 58 - HD3 ARG 55 far 0 72 0 - 6.3-11.6 HB ILE 58 - HD2 ARG 55 far 0 56 0 - 6.4-11.9 HD2 LYS 86 - HD3 ARG 144 far 0 57 0 - 6.7-18.3 HD2 LYS 86 - HD2 ARG 144 far 0 60 0 - 7.4-18.4 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 8.0-15.4 HB3 ARG 109 - HD2 ARG 144 far 0 99 0 - 8.2-22.3 HB3 ARG 109 - HD3 ARG 144 far 0 97 0 - 8.6-21.7 HD2 LYS 86 - HD2 ARG 141 far 0 32 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4923 from aliabs.peaks (1.60, 3.18, 43.40 ppm; 4.16 A): 5 out of 13 assignments used, quality = 1.00: * HG2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 65 65 100 100 2.6-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 poor 20 100 20 - 3.0-15.0 HG2 ARG 141 - HD3 ARG 144 far 15 98 15 - 3.3-14.5 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.9-15.1 HG3 ARG 109 - HD2 ARG 144 far 0 73 0 - 7.9-24.0 HB3 LEU 64 - HD2 ARG 55 far 0 31 0 - 8.5-13.7 HG3 ARG 109 - HD3 ARG 144 far 0 70 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 42 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4924 from aliabs.peaks (1.62, 3.18, 43.40 ppm; 3.94 A): 5 out of 11 assignments used, quality = 1.00: * HG3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.6-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 14 95 15 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 5 97 5 - 3.0-15.0 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.9-15.1 HB3 LEU 64 - HD2 ARG 55 far 0 50 0 - 8.5-13.7 HB3 LEU 64 - HD3 ARG 55 far 0 65 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4925 from aliabs.peaks (3.18, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 65 65 - 100 HD2 ARG 141 + HD2 ARG 141 OK 50 50 - 100 HD2 ARG 55 + HD2 ARG 55 OK 44 44 - 100 Peak 4926 from aliabs.peaks (3.19, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 69 69 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 HD2 ARG 55 + HD2 ARG 55 OK 50 50 - 100 Reference assignment not found: HD3 ARG 144 - HD2 ARG 144 Peak 4929 from aliabs.peaks (4.37, 3.19, 43.40 ppm; 6.04 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.4-4.9 5.2=100 HA ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-5.0 5.2=100 HA ILE 56 - HD3 ARG 55 poor 18 52 35 - 4.9-8.1 HA ILE 56 - HD2 ARG 55 far 7 43 15 - 4.5-8.4 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 7.3-14.2 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 8.7-14.2 HB THR 51 - HD3 ARG 55 far 0 79 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 4930 from aliabs.peaks (1.87, 3.19, 43.40 ppm; 4.37 A): 4 out of 15 assignments used, quality = 1.00: * HB2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.0-3.9 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.1-4.2 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 2.1-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.0-4.0 3.5=100 HB3 ARG 141 - HD3 ARG 144 far 9 90 10 - 4.9-13.5 HB3 ARG 140 - HD2 ARG 144 far 8 80 10 - 3.8-15.9 HB3 ARG 140 - HD3 ARG 144 far 4 83 5 - 3.6-15.6 HB3 ARG 141 - HD2 ARG 144 far 0 87 0 - 5.5-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 63 0 - 5.9-8.2 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.2-13.8 HB3 ARG 140 - HD3 ARG 141 far 0 51 0 - 6.3-8.3 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.2-14.6 HB3 ARG 89 - HD2 ARG 144 far 0 60 0 - 8.3-24.9 HB3 ARG 89 - HD3 ARG 144 far 0 63 0 - 9.0-25.0 HB3 GLN 111 - HD2 ARG 55 far 0 42 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 4931 from aliabs.peaks (1.73, 3.19, 43.40 ppm; 4.11 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=100 HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-4.0 4.0=100 HG3 ARG 140 - HD2 ARG 144 far 0 95 0 - 5.5-16.9 HG3 ARG 140 - HD3 ARG 144 far 0 97 0 - 5.7-16.6 HG3 ARG 140 - HD3 ARG 141 far 0 64 0 - 5.7-9.7 HG3 ARG 140 - HD2 ARG 141 far 0 78 0 - 5.8-9.4 HB ILE 58 - HD3 ARG 55 far 0 83 0 - 6.3-11.6 HB ILE 58 - HD2 ARG 55 far 0 72 0 - 6.4-11.9 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.4-14.8 HD2 LYS 86 - HD3 ARG 144 far 0 60 0 - 6.7-18.3 HD2 LYS 86 - HD2 ARG 144 far 0 57 0 - 7.4-18.4 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 8.0-15.4 HB3 ARG 109 - HD2 ARG 144 far 0 97 0 - 8.2-22.3 HB3 ARG 109 - HD3 ARG 144 far 0 99 0 - 8.6-21.7 HD2 LYS 86 - HD3 ARG 141 far 0 35 0 - 9.7-14.1 HD2 LYS 86 - HD2 ARG 141 far 0 44 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4932 from aliabs.peaks (1.60, 3.19, 43.40 ppm; 4.27 A): 6 out of 16 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 83 83 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 poor 20 98 20 - 3.0-15.0 HG2 ARG 141 - HD3 ARG 144 far 15 100 15 - 3.3-14.5 HG3 ARG 144 - HD3 ARG 141 far 0 60 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.5-14.4 HG2 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.9-15.1 HG3 ARG 109 - HD2 ARG 144 far 0 70 0 - 7.9-24.0 HB3 LEU 64 - HD2 ARG 55 far 0 42 0 - 8.5-13.7 HG3 ARG 109 - HD3 ARG 144 far 0 73 0 - 8.5-23.4 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4933 from aliabs.peaks (1.62, 3.19, 43.40 ppm; 4.03 A): 6 out of 14 assignments used, quality = 1.00: * HG3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 78 78 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 15 97 15 - 3.3-14.5 HG2 ARG 141 - HD2 ARG 144 far 14 95 15 - 3.0-15.0 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.5-14.1 HG2 ARG 144 - HD3 ARG 141 far 0 60 0 - 5.5-14.4 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.5-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.9-15.1 HB3 LEU 64 - HD2 ARG 55 far 0 65 0 - 8.5-13.7 HB3 LEU 64 - HD3 ARG 55 far 0 76 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4934 from aliabs.peaks (3.18, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 76 76 - 100 HD2 ARG 141 + HD2 ARG 141 OK 67 67 - 100 HD2 ARG 55 + HD2 ARG 55 OK 58 58 - 100 HD3 ARG 141 + HD3 ARG 141 OK 47 47 - 100 Reference assignment not found: HD2 ARG 144 - HD3 ARG 144 Peak 4935 from aliabs.peaks (3.19, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 81 81 - 100 HD2 ARG 141 + HD2 ARG 141 OK 75 75 - 100 HD2 ARG 55 + HD2 ARG 55 OK 65 65 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4938 from aliabs.peaks (4.13, 4.13, 57.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + HA ARG 145 OK 100 100 - 100 Peak 4939 from aliabs.peaks (1.67, 4.13, 57.32 ppm; 3.02 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 140 - HA ARG 145 far 0 93 0 - 5.4-16.6 HG3 ARG 141 - HA ARG 145 far 0 93 0 - 5.8-14.5 HG13 ILE 136 - HA ARG 145 far 0 100 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 4940 from aliabs.peaks (1.79, 4.13, 57.32 ppm; 2.88 A increased from 2.72 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ARG 145 + HA ARG 145 OK 98 100 100 98 2.2-2.8 3.0=88, 4953/3.0=34...(14) Violated in 0 structures by 0.00 A. Peak 4941 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.68 A increased from 3.27 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-4.1 4.0=80, 2.9/4940=72...(17) * HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 4.0=80, 2.9/4940=72...(17) HG3 ARG 109 - HA ARG 145 far 0 96 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 4942 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.68 A increased from 3.27 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-4.1 4.0=80, 2.9/4940=72...(17) HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 4.0=80, 2.9/4940=72...(17) HG3 ARG 109 - HA ARG 145 far 0 96 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 4943 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 4.49 A increased from 3.99 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 3.0-5.0 3.4/4940=84, 5.3=60...(15) * HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 2.1-5.3 3.4/4940=84, 5.3=60...(15) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.2-19.2 HD2 ARG 109 - HA ARG 145 far 0 100 0 - 9.3-22.8 Violated in 0 structures by 0.00 A. Peak 4944 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 4.49 A increased from 3.99 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 3.0-5.0 3.4/4940=84, 5.3=60...(15) HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 2.1-5.3 3.4/4940=84, 5.3=60...(15) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.2-19.2 HD2 ARG 109 - HA ARG 145 far 0 100 0 - 9.3-22.8 Violated in 0 structures by 0.00 A. Peak 4946 from aliabs.peaks (4.13, 1.67, 31.16 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 110 - HB2 ARG 145 far 0 85 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 4947 from aliabs.peaks (1.67, 1.67, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 145 + HB2 ARG 145 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 56 56 - 100 Peak 4948 from aliabs.peaks (1.79, 1.67, 31.16 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB VAL 71 far 0 45 0 - 4.0-4.1 HG LEU 72 - HB VAL 71 far 0 54 0 - 5.5-5.7 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 7.9-11.0 HG LEU 39 - HB VAL 71 far 0 42 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 4949 from aliabs.peaks (1.57, 1.67, 31.16 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 76 - HB VAL 71 far 0 38 0 - 8.7-9.4 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 9.3-9.6 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4950 from aliabs.peaks (1.57, 1.67, 31.16 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 76 - HB VAL 71 far 0 38 0 - 8.7-9.4 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 9.3-9.6 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4951 from aliabs.peaks (3.12, 1.67, 31.16 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 6.9-20.4 Violated in 0 structures by 0.00 A. Peak 4952 from aliabs.peaks (3.12, 1.67, 31.16 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 6.9-20.4 Violated in 0 structures by 0.00 A. Peak 4954 from aliabs.peaks (4.13, 1.79, 31.16 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-2.8 3.0=100 HB THR 110 - HB3 ARG 145 far 0 85 0 - 8.7-26.8 Violated in 0 structures by 0.00 A. Peak 4955 from aliabs.peaks (1.67, 1.79, 31.16 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 141 - HB3 ARG 145 far 0 93 0 - 6.7-16.2 HG2 ARG 140 - HB3 ARG 145 far 0 93 0 - 6.9-19.0 HG13 ILE 136 - HB3 ARG 145 far 0 100 0 - 9.7-24.0 Violated in 0 structures by 0.00 A. Peak 4956 from aliabs.peaks (1.79, 1.79, 31.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 145 + HB3 ARG 145 OK 100 100 - 100 Peak 4957 from aliabs.peaks (1.57, 1.79, 31.16 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 109 - HB3 ARG 145 far 0 96 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4958 from aliabs.peaks (1.57, 1.79, 31.16 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 109 - HB3 ARG 145 far 0 96 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4959 from aliabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 7.1-21.5 Violated in 0 structures by 0.00 A. Peak 4960 from aliabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 7.1-21.5 Violated in 0 structures by 0.00 A. Peak 4962 from aliabs.peaks (4.13, 1.57, 27.07 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.1 4.0=94, 4940/2.9=78...(17) * HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=94, 4940/2.9=78...(17) HB THR 110 - HG2 ARG 109 far 0 78 0 - 6.3-8.2 HB THR 110 - HG3 ARG 109 far 0 63 0 - 6.5-8.1 HA ARG 145 - HG3 ARG 109 far 0 82 0 - 9.0-21.0 HA THR 99 - HG3 ARG 145 far 0 93 0 - 10.0-28.9 Violated in 0 structures by 0.00 A. Peak 4963 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 136 + HG3 ARG 109 OK 52 82 70 91 2.8-4.2 ~9669=20, ~9669=18...(19) HG13 ILE 136 - HG2 ARG 109 far 10 96 10 - 3.4-4.9 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 5.8-17.8 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 6.4-17.8 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.7-8.8 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 7.9-19.6 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.0-9.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.5-11.5 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4964 from aliabs.peaks (1.79, 1.57, 27.07 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB ILE 83 - HG3 ARG 109 far 0 59 0 - 4.5-5.3 HB ILE 83 - HG2 ARG 109 far 0 74 0 - 4.5-4.9 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 6.8-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 7.5-11.2 HD3 LYS 86 - HG2 ARG 145 far 0 98 0 - 9.4-20.5 HB3 ARG 145 - HG3 ARG 109 far 0 82 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4965 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4966 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Reference assignment not found: HG3 ARG 145 - HG2 ARG 145 Peak 4967 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 18 assignments used, quality = 1.00: HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 8 84 10 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 7 67 10 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 69 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 91 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 76 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 97 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 97 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4968 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 9 86 10 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 7 69 10 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 90 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 74 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 96 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 96 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4970 from aliabs.peaks (4.13, 1.57, 27.07 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.1 4.0=94, 4940/2.9=78...(17) HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=94, 4940/2.9=78...(17) HB THR 110 - HG2 ARG 109 far 0 78 0 - 6.3-8.2 HB THR 110 - HG3 ARG 109 far 0 63 0 - 6.5-8.1 HA ARG 145 - HG3 ARG 109 far 0 82 0 - 9.0-21.0 HA THR 99 - HG3 ARG 145 far 0 93 0 - 10.0-28.9 Violated in 0 structures by 0.00 A. Peak 4971 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 3 out of 12 assignments used, quality = 1.00: HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 136 + HG3 ARG 109 OK 52 82 70 91 2.8-4.2 ~9669=20, ~9669=18...(19) HG13 ILE 136 - HG2 ARG 109 far 10 96 10 - 3.4-4.9 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 5.8-17.8 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 6.4-17.8 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.7-8.8 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 7.9-19.6 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.0-9.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.5-11.5 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4972 from aliabs.peaks (1.79, 1.57, 27.07 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB ILE 83 - HG3 ARG 109 far 0 59 0 - 4.5-5.3 HB ILE 83 - HG2 ARG 109 far 0 74 0 - 4.5-4.9 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 6.8-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 7.5-11.2 HD3 LYS 86 - HG2 ARG 145 far 0 98 0 - 9.4-20.5 HB3 ARG 145 - HG3 ARG 109 far 0 82 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 4973 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Reference assignment not found: HG2 ARG 145 - HG3 ARG 145 Peak 4974 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 * HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4975 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 8 84 10 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 7 67 10 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 69 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 91 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 76 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 97 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 97 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4976 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 18 assignments used, quality = 1.00: HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 9 86 10 - 5.0-6.0 HA LEU 79 - HG2 ARG 109 far 7 69 10 - 5.0-6.5 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 5.7-6.8 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 6.0-8.0 HA ALA 105 - HG2 ARG 109 far 0 90 0 - 6.1-7.5 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 6.2-21.2 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.3-8.7 HA ALA 105 - HG3 ARG 109 far 0 74 0 - 6.3-7.4 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 6.6-21.5 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 7.7-8.7 HA ALA 105 - HG2 ARG 145 far 0 96 0 - 8.9-25.1 HA ALA 105 - HG3 ARG 145 far 0 96 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 4978 from aliabs.peaks (4.13, 3.12, 43.40 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-5.3 5.3=100 HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 3.0-5.0 5.3=100 HB THR 110 - HD2 ARG 109 far 4 82 5 - 5.9-7.4 HA ARG 145 - HD2 ARG 109 far 0 99 0 - 9.3-22.8 HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.4-27.5 Violated in 0 structures by 0.00 A. Peak 4979 from aliabs.peaks (1.67, 3.12, 43.40 ppm; 4.00 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 99 99 100 100 1.6-3.5 2.3/10335=52, ~9668=44...(20) HG2 ARG 140 - HD2 ARG 109 far 0 91 0 - 6.1-9.5 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 8.3-9.9 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 8.4-18.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.5-18.9 HG2 ARG 140 - HD3 ARG 145 far 0 93 0 - 8.5-19.6 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 4980 from aliabs.peaks (1.79, 3.12, 43.40 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 HB ILE 83 - HD2 ARG 109 far 0 78 0 - 5.2-6.1 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 4981 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 61 0 - 5.1-6.0 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4982 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: * HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 61 0 - 5.1-6.0 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4983 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 99 99 - 100 Peak 4984 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 99 99 - 100 Reference assignment not found: HD3 ARG 145 - HD2 ARG 145 Peak 4986 from aliabs.peaks (4.13, 3.12, 43.40 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 3.0-5.0 5.3=100 HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-5.3 5.3=100 HB THR 110 - HD2 ARG 109 far 4 82 5 - 5.9-7.4 HA ARG 145 - HD2 ARG 109 far 0 99 0 - 9.3-22.8 HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.4-27.5 Violated in 0 structures by 0.00 A. Peak 4987 from aliabs.peaks (1.67, 3.12, 43.40 ppm; 4.00 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 98 99 100 100 1.6-3.5 2.3/10335=52, ~9668=44...(20) HG2 ARG 140 - HD2 ARG 109 far 0 90 0 - 6.1-9.5 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 8.3-9.9 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 8.4-18.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.5-18.9 HG2 ARG 140 - HD3 ARG 145 far 0 93 0 - 8.5-19.6 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 4988 from aliabs.peaks (1.79, 3.12, 43.40 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-3.6 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.9 3.4=100 HB ILE 83 - HD2 ARG 109 far 0 77 0 - 5.2-6.1 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 4989 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: * HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 60 0 - 5.1-6.0 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4990 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 60 0 - 5.1-6.0 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 5.9-8.9 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 4991 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 98 98 - 100 Reference assignment not found: HD2 ARG 145 - HD3 ARG 145 Peak 4992 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 98 98 - 100 Peak 5504 from aliabs.peaks (6.87, 6.87, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 14 + HD2 HIS 14 OK 100 100 - 100 Peak 5529 from aliabs.peaks (7.29, 7.29, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 5533 from aliabs.peaks (6.72, 7.00, 124.28 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5534 from aliabs.peaks (7.29, 7.00, 124.28 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5535 from aliabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 5540 from aliabs.peaks (6.94, 6.94, 131.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QD PHE 23 OK 100 100 - 100 Peak 5541 from aliabs.peaks (6.61, 6.94, 131.34 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QD PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5542 from aliabs.peaks (6.87, 6.94, 131.34 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 23 + QD PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 HD2 HIS 14 - QD PHE 23 far 0 100 0 - 7.7-14.8 Violated in 0 structures by 0.00 A. Peak 5543 from aliabs.peaks (6.94, 6.61, 130.37 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QE PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5544 from aliabs.peaks (6.61, 6.61, 130.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QE PHE 23 OK 100 100 - 100 Peak 5545 from aliabs.peaks (6.87, 6.61, 130.37 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 23 + QE PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 14 - QE PHE 23 lone 1 100 25 2 5.9-12.8 Violated in 0 structures by 0.00 A. Peak 5548 from aliabs.peaks (6.87, 6.87, 129.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 23 + HZ PHE 23 OK 100 100 - 100 Peak 5555 from aliabs.peaks (6.68, 6.68, 118.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE TYR 27 + QE TYR 27 OK 99 99 - 100 Peak 5559 from aliabs.peaks (6.97, 6.97, 130.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 38 + QD PHE 38 OK 100 100 - 100 Peak 5560 from aliabs.peaks (6.29, 6.97, 130.78 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + QD PHE 38 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5561 from aliabs.peaks (6.23, 6.97, 130.78 ppm; 5.99 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 38 + QD PHE 38 OK 100 100 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 69 99 100 69 3.1-4.7 5564/2.2=35, 4566/3.8=19...(6) Violated in 0 structures by 0.00 A. Peak 5562 from aliabs.peaks (6.97, 6.29, 131.11 ppm; 6.27 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 38 + QE PHE 38 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 + QE PHE 38 OK 93 97 100 96 4.8-5.9 8394/11158=53...(10) HE21 GLN 25 - QE PHE 38 far 0 71 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 5563 from aliabs.peaks (6.29, 6.29, 131.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + QE PHE 38 OK 100 100 - 100 Peak 5571 from aliabs.peaks (7.34, 7.34, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 5575 from aliabs.peaks (6.99, 6.99, 129.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 43 + QE PHE 43 OK 100 100 - 100 Peak 5579 from aliabs.peaks (6.71, 6.71, 128.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 5583 from aliabs.peaks (7.22, 7.22, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + QD PHE 45 OK 100 100 - 100 Peak 5584 from aliabs.peaks (7.11, 7.22, 132.28 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 45 + QD PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 far 0 68 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 5586 from aliabs.peaks (7.22, 7.11, 130.50 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + QE PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5587 from aliabs.peaks (7.11, 7.11, 130.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 45 + QE PHE 45 OK 100 100 - 100 Peak 5588 from aliabs.peaks (7.01, 7.11, 130.50 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + QE PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 81 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 5591 from aliabs.peaks (7.01, 7.01, 128.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 Peak 5595 from aliabs.peaks (6.83, 6.83, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 5596 from aliabs.peaks (7.06, 6.83, 131.00 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 70 - QD PHE 67 far 4 73 5 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 5597 from aliabs.peaks (7.01, 6.83, 131.00 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 - QD PHE 67 poor 10 63 75 22 6.8-7.6 11221/10941=10, 5601=7 HE21 GLN 25 - QD PHE 67 far 0 93 0 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 5598 from aliabs.peaks (6.83, 7.06, 131.03 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5599 from aliabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 5600 from aliabs.peaks (7.01, 7.06, 131.03 ppm; 5.40 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 67 far 0 63 0 - 8.6-9.4 HE21 GLN 25 - QE PHE 67 far 0 93 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 5603 from aliabs.peaks (7.01, 7.01, 129.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 Peak 5611 from aliabs.peaks (4.19, 7.48, 128.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 5612 from aliabs.peaks (3.31, 7.48, 128.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HD3 ARG 109 + HD1 TRP 88 OK 68 97 70 100 5.4-7.8 ~8920=77, 10009/4701=74...(12) Violated in 0 structures by 0.00 A. Peak 5613 from aliabs.peaks (3.07, 7.48, 128.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HE2 LYS 86 + HD1 TRP 88 OK 33 98 70 48 6.7-7.5 6.3/4747=27...(3) HE3 LYS 86 - HD1 TRP 88 far 15 97 15 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 5614 from aliabs.peaks (7.48, 7.48, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 5631 from aliabs.peaks (6.53, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5632 from aliabs.peaks (6.83, 6.83, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HZ2 TRP 88 OK 100 100 - 100 Peak 5633 from aliabs.peaks (6.43, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5636 from aliabs.peaks (6.53, 6.43, 122.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5637 from aliabs.peaks (6.83, 6.43, 122.14 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 H LYS 76 - HH2 TRP 88 far 0 85 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 5638 from aliabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 5639 from aliabs.peaks (3.95, 7.13, 131.28 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 100 100 100 100 2.5-3.1 3.7=100 HB3 SER 103 + QD PHE 106 OK 99 99 100 100 2.6-5.2 10145/2.5=82...(16) HA3 GLY 143 - QD PHE 106 far 0 99 0 - 7.0-12.6 HA LYS 86 - QD PHE 106 far 0 99 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 5640 from aliabs.peaks (2.95, 7.13, 131.28 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + QD PHE 106 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 5641 from aliabs.peaks (3.12, 7.13, 131.28 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 106 + QD PHE 106 OK 100 100 100 100 2.4-2.7 2.5=100 HD2 ARG 109 - QD PHE 106 far 0 97 0 - 5.4-7.6 HD3 ARG 145 - QD PHE 106 far 0 99 0 - 6.0-19.3 HA ALA 105 - QD PHE 106 far 0 87 0 - 6.5-6.7 HD2 ARG 145 - QD PHE 106 far 0 99 0 - 6.5-20.0 Violated in 0 structures by 0.00 A. Peak 5642 from aliabs.peaks (7.13, 7.13, 131.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + QD PHE 106 OK 100 100 - 100 Peak 5643 from aliabs.peaks (7.29, 7.13, 131.28 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QD PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5645 from aliabs.peaks (7.13, 7.29, 131.26 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 106 + QE PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 106 + QE PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5646 from aliabs.peaks (7.29, 7.29, 131.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QE PHE 106 OK 100 100 - 100 Peak 5648 from aliabs.peaks (7.13, 7.13, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HZ PHE 106 + HZ PHE 106 OK 100 100 - 100 Reference assignment not found: QD PHE 106 - HZ PHE 106 Peak 5649 from aliabs.peaks (7.29, 7.13, 129.68 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + HZ PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5650 from aliabs.peaks (7.13, 7.13, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 106 + HZ PHE 106 OK 100 100 - 100 Peak 5654 from aliabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 5656 from aliabs.peaks (6.93, 6.77, 118.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QE TYR 112 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5657 from aliabs.peaks (6.77, 6.77, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 112 + QE TYR 112 OK 100 100 - 100 Peak 5661 from aliabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 5662 from aliabs.peaks (7.18, 7.31, 132.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5663 from aliabs.peaks (7.31, 7.18, 118.41 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 67 - QE TYR 115 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 5664 from aliabs.peaks (7.18, 7.18, 118.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 5670 from aliabs.peaks (7.14, 6.56, 118.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 117 + QE TYR 117 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 far 0 68 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 5671 from aliabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 5675 from aliabs.peaks (6.33, 6.33, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 5676 from aliabs.peaks (6.24, 6.33, 132.38 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 38 + QD TYR 119 OK 99 99 100 100 3.3-4.4 9400/11087=99...(9) Violated in 0 structures by 0.00 A. Peak 5677 from aliabs.peaks (6.33, 6.24, 117.38 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5678 from aliabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 8002 from aliabs.peaks (2.38, 3.64, 50.34 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.97: HG3 MET 11 + HD3 PRO 12 OK 97 97 100 100 4.7-5.6 16/51=93, 8018=90...(27) HG2 GLN 25 - HD3 PRO 12 far 0 97 0 - 7.2-19.7 HG3 GLN 25 - HD3 PRO 12 far 0 87 0 - 8.6-21.4 Violated in 3 structures by 0.04 A. Peak 8005 from aliabs.peaks (1.94, 4.53, 53.36 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.95: HB2 LYS 61 + HA ASP 13 OK 95 96 100 100 2.0-3.7 8005=93, 1.8/8006=67...(13) HG2 PRO 12 - HA ASP 13 far 5 100 5 - 3.8-6.5 HG3 PRO 12 - HA ASP 13 far 0 78 0 - 5.0-6.8 HB3 MET 11 - HA ASP 13 far 0 85 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8006 from aliabs.peaks (2.07, 4.53, 53.36 ppm; 4.25 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.96: HB3 LYS 61 + HA ASP 13 OK 96 96 100 100 3.4-4.5 1.8/8005=88, 9855=71...(13) HB3 GLN 62 - HA ASP 13 far 0 97 0 - 6.9-9.8 HG3 PRO 98 - HA ASP 13 far 0 92 0 - 8.9-10.8 HG2 PRO 98 - HA ASP 13 far 0 65 0 - 9.6-12.4 HB3 GLN 25 - HA ASP 13 far 0 63 0 - 9.9-14.1 Violated in 1 structures by 0.01 A. Peak 8007 from aliabs.peaks (1.99, 2.50, 40.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.97: QE MET 11 + HB2 ASP 13 OK 97 99 100 98 2.3-4.7 9763/1.8=92...(4) HB3 MET 11 - HB2 ASP 13 far 7 68 10 - 4.7-7.9 HB VAL 63 - HB2 ASP 13 far 0 92 0 - 8.9-12.9 QE MET 59 - HB2 ASP 13 far 0 85 0 - 9.5-13.9 Violated in 2 structures by 0.00 A. Peak 8008 from aliabs.peaks (1.59, 2.50, 40.83 ppm; 5.41 A increased from 4.55 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 61 + HB2 ASP 13 OK 98 99 100 99 2.4-5.8 3.6/8007=73, 9773/3.0=41...(13) HD3 LYS 61 + HB2 ASP 13 OK 94 99 95 99 2.5-6.3 3.6/8007=73, 9773/3.0=39...(13) Violated in 0 structures by 0.00 A. Peak 8009 from aliabs.peaks (3.64, 1.82, 32.13 ppm; 4.69 A increased from 4.42 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 12 + HB2 MET 11 OK 100 100 100 100 3.4-4.9 4.8=95, 51/3.0=94...(24) HD3 PRO 12 - HB2 LYS 24 far 0 73 0 - 7.7-23.5 Violated in 3 structures by 0.02 A. Peak 8010 from aliabs.peaks (3.59, 1.82, 32.13 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 12 + HB2 MET 11 OK 100 100 100 100 2.0-4.1 48/3.0=84, 4.8=77...(22) HA LYS 61 - HB2 MET 11 far 0 87 0 - 5.9-9.3 HD2 PRO 12 - HB2 LYS 24 far 0 71 0 - 8.5-22.9 Violated in 0 structures by 0.00 A. Peak 8011 from aliabs.peaks (3.64, 1.96, 32.13 ppm; 5.05 A increased from 4.49 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 12 + HB3 MET 11 OK 100 100 100 100 3.9-5.0 4.8=100 HA THR 92 - HB3 PRO 98 far 0 47 0 - 9.0-9.7 HA2 GLY 31 - HB2 LYS 34 far 0 42 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 8012 from aliabs.peaks (3.59, 1.96, 32.13 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 12 + HB3 MET 11 OK 99 99 100 100 2.9-4.2 48/3.0=85, 4.8=79...(21) HA LYS 61 - HB3 MET 11 far 0 89 0 - 7.5-11.0 HA2 GLY 31 - HB2 LYS 34 far 0 54 0 - 9.3-10.0 HA LYS 61 - HB3 PRO 98 far 0 67 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8013 from aliabs.peaks (3.65, 2.44, 31.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 12 + HG2 MET 11 OK 92 92 100 100 3.1-5.8 1.8/8014=100, 3.8/30=99...(21) HA2 GLY 94 + HG2 MET 68 OK 91 92 100 100 6.0-6.6 9061/10942=67, ~8421=50...(11) HA THR 92 - HG2 MET 68 far 0 88 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 8014 from aliabs.peaks (3.59, 2.44, 31.69 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 12 + HG2 MET 11 OK 100 100 100 100 1.9-4.8 48/30=93, 2.3/10666=91...(21) HA LYS 61 - HG2 MET 11 far 0 87 0 - 7.6-10.9 HA2 GLY 31 - HG2 MET 68 far 0 65 0 - 8.6-9.6 HA2 GLY 31 - HB3 PRO 33 far 0 71 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 8015 from aliabs.peaks (3.59, 2.37, 31.69 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 12 + HG3 MET 11 OK 100 100 100 100 3.5-4.7 48/16=93, 8014/1.8=92...(21) HA LYS 61 - HG3 MET 11 far 0 87 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 8016 from aliabs.peaks (3.59, 2.00, 16.84 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.98: HD2 PRO 12 + QE MET 11 OK 97 97 100 100 1.9-3.1 49/42=71, 1.8/8017=70...(18) HA LYS 61 + QE MET 11 OK 47 96 60 82 3.6-6.6 9772/10590=48, 3.0/44=30...(8) HA ARG 109 - QE MET 59 far 0 43 0 - 6.4-7.6 HA LYS 61 - QE MET 59 far 0 55 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 8017 from aliabs.peaks (3.65, 2.00, 16.84 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.96: HD3 PRO 12 + QE MET 11 OK 94 95 100 100 3.3-4.2 51/42=60, 1.8/8016=55...(19) HA THR 92 + QE MET 59 OK 26 56 50 93 4.0-5.0 3006/10083=61...(10) HA2 GLY 94 - QE MET 59 far 0 61 0 - 9.0-10.5 HA ILE 83 - QE MET 59 far 0 43 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8018 from aliabs.peaks (3.64, 2.37, 31.69 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 12 + HG3 MET 11 OK 100 100 100 100 4.7-5.6 51/16=97, 8002=96...(27) Violated in 3 structures by 0.03 A. Peak 8019 from aliabs.peaks (4.66, 1.95, 27.30 ppm; 4.50 A increased from 3.79 A): 1 out of 4 assignments used, quality = 0.97: HA MET 11 + HG2 PRO 12 OK 97 97 100 100 4.2-4.5 51/2.3=94, 48/2.3=94...(10) HA GLN 62 - HG2 PRO 12 far 7 68 10 - 3.2-12.0 HA ASP 16 - HG2 PRO 12 far 0 98 0 - 6.8-11.8 HA ASN 139 - HG13 ILE 83 far 0 25 0 - 9.2-9.8 Violated in 1 structures by 0.00 A. Peak 8021 from aliabs.peaks (1.94, 2.72, 40.83 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.97: HB2 LYS 61 + HB3 ASP 13 OK 96 96 100 100 3.5-5.9 8005/3.0=94, 8007/1.8=89...(16) HB3 MET 11 + HB3 ASP 13 OK 39 85 60 77 5.1-7.9 4.2/9763=77 HG2 PRO 12 - HB3 ASP 13 poor 20 100 20 - 5.2-8.1 HG3 PRO 12 - HB3 ASP 13 far 0 78 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 8025 from aliabs.peaks (1.25, 3.74, 45.39 ppm; 4.72 A): 4 out of 9 assignments used, quality = 0.99: HG13 ILE 58 + HA3 GLY 15 OK 92 94 100 98 2.0-4.6 2.1/8285=42, 3.2/8280=37...(18) HG13 ILE 58 + HA2 GLY 15 OK 74 100 75 98 2.2-5.9 2.1/8285=41, 3.2/8280=35...(18) HG12 ILE 58 + HA3 GLY 15 OK 53 90 60 98 3.0-6.1 2.1/8285=42, 3.2/8280=37...(17) HG12 ILE 58 + HA2 GLY 15 OK 43 98 45 98 2.0-7.5 2.1/8285=41, 3.2/8280=35...(17) HG3 LYS 61 - HA2 GLY 15 far 5 96 5 - 5.2-11.2 HG2 LYS 61 - HA3 GLY 15 far 5 93 5 - 5.0-10.4 HG3 LYS 61 - HA3 GLY 15 far 4 87 5 - 3.9-11.7 HG2 LYS 61 - HA2 GLY 15 far 0 100 0 - 5.8-10.9 HG12 ILE 101 - HA3 GLY 15 far 0 77 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 8026 from aliabs.peaks (0.55, 3.74, 45.39 ppm; 3.90 A): 4 out of 4 assignments used, quality = 0.99: QD1 ILE 58 + HA2 GLY 15 OK 83 99 90 92 2.7-5.2 8285=36, 8285/1.8=32...(15) QD1 ILE 58 + HA3 GLY 15 OK 81 92 95 93 1.9-4.8 8285=36, 8285/1.8=31...(15) QG2 ILE 58 + HA2 GLY 15 OK 63 81 90 86 2.6-5.4 8280=29, 8280/1.8=26...(13) QG2 ILE 58 + HA3 GLY 15 OK 55 71 90 87 1.9-5.3 8280=31, 3.1/8285=25...(13) Violated in 0 structures by 0.00 A. Peak 8029 from aliabs.peaks (3.93, 3.75, 45.39 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 60 - HA3 GLY 15 far 0 73 0 - 6.7-11.6 HA ALA 60 - HA2 GLY 15 far 0 64 0 - 8.2-12.1 Violated in 20 structures by 4.21 A. Peak 8043 from aliabs.peaks (1.71, 3.78, 61.72 ppm; 6.80 A increased from 6.11 A): 2 out of 2 assignments used, quality = 0.96: HG LEU 26 + HA TYR 27 OK 85 85 100 100 6.6-6.8 8113/8046=81...(19) HD2 LYS 36 + HA TYR 27 OK 72 76 95 100 5.2-7.7 3.6/10971=90...(7) Violated in 0 structures by 0.00 A. Peak 8044 from aliabs.peaks (1.05, 3.78, 61.72 ppm; 6.33 A): 1 out of 2 assignments used, quality = 0.96: HG2 ARG 35 + HA TYR 27 OK 96 98 100 98 2.7-5.2 8111/8046=85...(10) QD2 LEU 116 - HA TYR 27 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8045 from aliabs.peaks (0.95, 3.78, 61.72 ppm; 5.45 A increased from 4.85 A): 4 out of 7 assignments used, quality = 0.98: HG3 ARG 35 + HA TYR 27 OK 84 96 100 87 3.4-5.8 1.8/8044=62...(9) QD1 LEU 29 + HA TYR 27 OK 57 65 100 87 4.4-5.4 8060/4.9=38, 8056/3.6=30...(13) QD2 LEU 29 + HA TYR 27 OK 48 63 100 77 4.9-5.3 8056/3.6=40, ~10835=24...(8) HB2 LEU 39 + HA TYR 27 OK 47 60 80 99 4.9-6.2 3.2/8046=93...(12) QG2 VAL 63 - HA TYR 27 far 0 100 0 - 7.3-7.9 QG1 VAL 63 - HA TYR 27 far 0 83 0 - 8.0-8.3 QG1 VAL 53 - HA TYR 27 far 0 92 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 8046 from aliabs.peaks (0.03, 3.78, 61.72 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + HA TYR 27 OK 96 99 100 97 3.1-3.7 8116=80, 10872/4.9=20...(19) Violated in 0 structures by 0.00 A. Peak 8049 from aliabs.peaks (2.93, 2.45, 36.17 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 8050 from aliabs.peaks (2.94, 2.22, 36.17 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 85 - HG2 GLU 75 far 0 43 0 - 6.8-11.2 HE2 LYS 85 - HG2 GLU 75 far 0 40 0 - 8.0-10.7 HB3 PHE 67 - HG2 GLU 37 far 0 58 0 - 8.7-11.7 HB3 PHE 67 - HG2 GLU 28 far 0 92 0 - 9.6-10.5 Violated in 20 structures by 3.13 A. Peak 8051 from aliabs.peaks (3.03, 2.22, 36.17 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.88: HE3 LYS 36 + HG2 GLU 37 OK 66 67 100 99 2.0-5.6 3.0/10800=86...(13) HE2 LYS 36 + HG2 GLU 37 OK 64 68 95 99 3.5-6.5 3.0/10800=86...(13) HE2 LYS 34 - HG2 GLU 37 far 2 42 5 - 5.2-10.2 HE3 LYS 34 - HG2 GLU 37 far 0 35 0 - 6.7-9.8 HE2 LYS 36 - HG2 GLU 28 far 0 99 0 - 7.0-12.1 HB2 PHE 67 - HG2 GLU 37 far 0 69 0 - 7.4-10.3 HE3 LYS 36 - HG2 GLU 28 far 0 99 0 - 8.3-12.6 HB3 ASP 65 - HG2 GLU 28 far 0 97 0 - 9.8-12.6 Violated in 1 structures by 0.01 A. Peak 8052 from aliabs.peaks (4.04, 2.23, 29.45 ppm; 5.02 A): 2 out of 3 assignments used, quality = 0.90: HA GLN 25 + HB2 GLU 28 OK 85 89 100 96 2.9-4.7 10860/1.8=77...(7) HA LYS 24 + HB2 GLU 28 OK 34 96 50 71 4.4-7.1 8053/3.0=35...(5) HA LEU 26 - HB2 GLU 28 far 0 78 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 8053 from aliabs.peaks (4.04, 2.45, 36.17 ppm; 5.06 A increased from 4.50 A): 2 out of 3 assignments used, quality = 0.99: HA LYS 24 + HG3 GLU 28 OK 95 96 100 99 3.9-5.2 4.0/8054=64...(9) HA GLN 25 + HG3 GLU 28 OK 86 89 100 97 4.0-5.2 10860/3.0=66...(8) HA LEU 26 - HG3 GLU 28 far 0 78 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 8054 from aliabs.peaks (1.43, 2.45, 36.17 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.97: HG2 LYS 24 + HG3 GLU 28 OK 97 97 100 100 1.9-4.1 10893=94, 1.8/10862=83...(12) HB2 ARG 35 - HG3 GLU 28 far 0 60 0 - 7.0-10.6 Violated in 0 structures by 0.00 A. Peak 8058 from aliabs.peaks (4.55, 0.92, 23.00 ppm; 5.61 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 28 + QD2 LEU 29 OK 100 100 100 100 5.0-5.3 10541=99, 3.6/6125=92...(7) HA LEU 97 - QD2 LEU 29 far 0 93 0 - 8.2-8.7 HA MET 59 - QD2 LEU 29 far 0 85 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8059 from aliabs.peaks (4.36, 0.92, 23.00 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 29 OK 100 100 100 100 1.8-2.7 8062/2.1=85, 3.0/8066=65...(23) HA ASP 30 - QD2 LEU 29 far 0 57 0 - 5.6-5.9 HA ASN 96 - QD2 LEU 29 far 0 89 0 - 7.5-8.0 HA ILE 56 - QD2 LEU 29 far 0 90 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 8060 from aliabs.peaks (4.07, 0.98, 25.10 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.97: HA LEU 26 + QD1 LEU 29 OK 97 97 100 99 2.0-2.9 9769/2.1=58, 268/8075=43...(24) HA GLN 25 - QD1 LEU 29 far 0 92 0 - 5.7-6.4 HA LYS 24 - QD1 LEU 29 far 0 83 0 - 7.4-8.3 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 8.3-9.1 HD2 PRO 33 - QD1 LEU 29 far 0 85 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8061 from aliabs.peaks (3.86, 0.98, 25.10 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.98: HA MET 68 + QD1 LEU 29 OK 92 100 95 97 4.4-5.2 3.0/9779=71...(9) HA LEU 66 + QD1 LEU 29 OK 80 83 100 97 4.0-4.9 2.8/8070=68, ~8380=49...(13) HA LYS 36 - QD1 LEU 29 far 0 100 0 - 5.7-6.3 HA LEU 72 - QD1 LEU 29 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8062 from aliabs.peaks (4.36, 0.98, 25.10 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QD1 LEU 29 OK 100 100 100 100 1.8-2.2 3.0/8065=56, 8387=55...(22) HA ASP 30 - QD1 LEU 29 far 0 63 0 - 5.9-6.0 HA TYR 70 - QD1 LEU 29 far 0 92 0 - 7.8-8.6 HA ILE 56 - QD1 LEU 29 far 0 87 0 - 7.9-8.7 HA ASN 96 - QD1 LEU 29 far 0 92 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8063 from aliabs.peaks (3.03, 0.98, 25.10 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.99: HB3 ASP 65 + QD1 LEU 29 OK 96 96 100 100 1.8-3.8 1.8/8065=80, 3.0/8062=59...(24) HB2 PHE 67 + QD1 LEU 29 OK 87 100 100 87 2.2-3.0 ~10536=32, 3.7/8407=23...(18) HE2 LYS 36 - QD1 LEU 29 far 0 100 0 - 9.5-10.7 HE3 LYS 36 - QD1 LEU 29 far 0 99 0 - 9.6-10.9 HE3 LYS 34 - QD1 LEU 29 far 0 57 0 - 9.7-11.3 HE2 LYS 34 - QD1 LEU 29 far 0 68 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8065 from aliabs.peaks (2.47, 0.98, 25.10 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 65 + QD1 LEU 29 OK 98 98 100 100 1.8-3.4 8381=63, 3.0/8062=53...(17) HG3 GLU 28 - QD1 LEU 29 far 0 92 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 8066 from aliabs.peaks (2.48, 0.92, 23.00 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + QD2 LEU 29 OK 99 100 100 100 1.9-3.6 8065/2.1=78, 1.8/8068=66...(18) HG3 GLU 28 - QD2 LEU 29 far 0 60 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 8068 from aliabs.peaks (3.04, 0.92, 23.00 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 29 OK 100 100 100 100 2.0-4.0 1.8/8066=84, 3.0/8059=60...(25) HB2 PHE 67 - QD2 LEU 29 far 0 93 0 - 4.9-5.6 HB2 TYR 27 - QD2 LEU 29 far 0 83 0 - 5.7-6.2 HE2 LYS 36 - QD2 LEU 29 far 0 90 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8070 from aliabs.peaks (7.66, 0.98, 25.10 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.76: H LEU 66 + QD1 LEU 29 OK 76 76 100 100 2.2-2.9 3.6/8062=94...(16) H LEU 97 - QD1 LEU 29 far 0 100 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 8074 from aliabs.peaks (1.15, 0.92, 23.00 ppm; 3.47 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 64 - QD2 LEU 29 far 0 100 0 - 5.3-6.1 QD1 LEU 69 - QD2 LEU 29 far 0 68 0 - 6.2-6.5 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 8.2-8.6 Violated in 20 structures by 1.71 A. Peak 8075 from aliabs.peaks (1.17, 0.98, 25.10 ppm; 3.54 A increased from 3.33 A): 1 out of 9 assignments used, quality = 0.67: QD1 LEU 26 + QD1 LEU 29 OK 67 68 100 99 2.8-3.5 8074/2.1=53, 4.0/8060=42...(31) HG LEU 64 - QD1 LEU 29 far 0 81 0 - 4.9-5.7 QD1 LEU 69 - QD1 LEU 29 far 0 98 0 - 5.4-5.9 HG12 ILE 56 - QD1 LEU 29 far 0 90 0 - 6.1-8.2 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 6.8-8.1 QG2 THR 92 - QD1 LEU 29 far 0 95 0 - 8.2-8.8 HB2 LEU 72 - QD1 LEU 29 far 0 97 0 - 9.4-10.1 QG2 THR 18 - QD1 LEU 29 far 0 95 0 - 9.6-15.6 HB3 LEU 108 - QD1 LEU 29 far 0 81 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8089 from aliabs.peaks (4.07, 2.69, 42.22 ppm; 4.77 A): 3 out of 3 assignments used, quality = 0.99: HD2 PRO 33 + HB2 ASP 32 OK 85 85 100 100 2.5-3.9 4.8=98, 423/3.0=78...(20) HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 3.9-4.8 4.8=98, 425/3.0=72...(20) HA LYS 34 + HB2 ASP 32 OK 73 100 75 97 4.8-6.5 3.0/10820=60...(9) Violated in 0 structures by 0.00 A. Peak 8090 from aliabs.peaks (4.08, 2.89, 42.22 ppm; 5.92 A): 3 out of 3 assignments used, quality = 0.99: HD3 PRO 33 + HB3 ASP 32 OK 89 89 100 100 4.1-5.0 4.8=100 HD2 PRO 33 + HB3 ASP 32 OK 73 73 100 100 2.8-4.1 4.8=100 HA LYS 34 + HB3 ASP 32 OK 65 100 65 100 4.8-6.6 3.0/10819=88, ~8092=68...(8) Violated in 0 structures by 0.00 A. Peak 8097 from aliabs.peaks (6.95, 4.07, 57.19 ppm; 5.45 A increased from 5.13 A): 1 out of 4 assignments used, quality = 0.79: QD PHE 23 + HA LEU 26 OK 79 85 100 92 5.1-5.6 10555/3.8=72...(8) QD PHE 38 - HA LYS 34 far 0 63 0 - 6.2-6.4 QD PHE 38 - HA LEU 26 far 0 47 0 - 7.0-8.0 QD TYR 112 - HA LEU 132 far 0 55 0 - 8.3-9.0 Violated in 1 structures by 0.01 A. Peak 8098 from aliabs.peaks (6.96, 1.96, 31.69 ppm; 5.53 A increased from 4.92 A): 2 out of 2 assignments used, quality = 0.53: HD2 HIS 10 + HB3 MET 11 OK 32 71 80 56 2.4-6.5 10966/1.8=51, 4.0/502=5 QD PHE 38 + HB2 LYS 34 OK 31 83 100 37 4.9-5.7 ~807=15, ~798=15...(4) Violated in 0 structures by 0.00 A. Peak 8099 from aliabs.peaks (6.97, 1.79, 28.26 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 38 - HD3 LYS 34 far 0 97 0 - 6.8-8.6 QD PHE 38 - HD2 LYS 34 far 0 100 0 - 7.5-8.7 Violated in 20 structures by 2.61 A. Peak 8100 from aliabs.peaks (0.03, 2.07, 58.34 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 39 + HA ARG 35 OK 98 98 100 100 3.3-4.5 6267/6252=70...(27) Violated in 0 structures by 0.00 A. Peak 8101 from aliabs.peaks (6.65, 3.86, 59.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.68: QE TYR 27 + HA LYS 36 OK 68 68 100 100 2.7-4.3 4789=70, 9805/3.8=46...(19) Violated in 0 structures by 0.00 A. Peak 8104 from aliabs.peaks (0.01, 3.86, 59.44 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 39 + HA LYS 36 OK 80 81 100 100 3.3-4.1 9790=65, 4.3/6253=54...(22) Violated in 0 structures by 0.00 A. Peak 8109 from aliabs.peaks (7.07, 3.34, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 67 + HB3 PHE 38 OK 99 99 100 100 2.4-4.3 9810/1.8=99, ~8108=90...(7) QD TYR 70 + HB3 PHE 38 OK 62 90 100 69 6.3-7.2 ~5557=32, ~11543=25...(4) Violated in 0 structures by 0.00 A. Peak 8111 from aliabs.peaks (1.05, 0.03, 26.33 ppm; 4.67 A increased from 4.15 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 35 + QD1 LEU 39 OK 100 100 100 100 2.3-4.8 2.9/10977=50...(30) QD2 LEU 116 - QD1 LEU 39 far 8 81 10 - 5.2-5.8 QG2 VAL 53 - QD1 LEU 39 far 0 65 0 - 6.2-7.7 HB2 LEU 116 - QD1 LEU 39 far 0 100 0 - 9.0-9.9 Violated in 3 structures by 0.01 A. Peak 8112 from aliabs.peaks (1.20, 0.03, 26.33 ppm; 4.60 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 26 + QD1 LEU 39 OK 100 100 100 100 2.0-2.6 10578=100, 2.1/8113=85...(32) HG12 ILE 56 - QD1 LEU 39 far 0 98 0 - 5.6-7.5 HG13 ILE 56 - QD1 LEU 39 far 0 100 0 - 6.1-7.3 QD1 LEU 69 - QD1 LEU 39 far 0 90 0 - 7.3-7.7 QG2 THR 18 - QD1 LEU 39 far 0 96 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 8113 from aliabs.peaks (1.69, 0.03, 26.33 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 26 + QD1 LEU 39 OK 100 100 100 100 3.8-4.2 10915=99, 2.1/10574=77...(25) HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 7.1-7.7 HB2 MET 68 - QD1 LEU 39 far 0 90 0 - 7.4-7.8 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 8.1-8.6 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 8114 from aliabs.peaks (2.07, 0.03, 26.33 ppm; 5.02 A): 3 out of 6 assignments used, quality = 1.00: HA ARG 35 + QD1 LEU 39 OK 100 100 100 100 3.3-4.5 8100=75, 3.9/8111=63...(27) HB2 LEU 26 + QD1 LEU 39 OK 99 99 100 100 3.2-3.7 3.0/8113=83...(24) HB3 LYS 36 + QD1 LEU 39 OK 47 63 75 99 5.1-5.9 3.0/8104=77...(20) HB3 GLN 25 - QD1 LEU 39 far 0 65 0 - 6.0-7.5 HG2 PRO 33 - QD1 LEU 39 far 0 68 0 - 9.8-10.7 HB3 GLN 62 - QD1 LEU 39 far 0 96 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8115 from aliabs.peaks (3.04, 0.03, 26.33 ppm; 4.70 A): 3 out of 7 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 39 OK 97 97 100 100 2.3-2.8 ~8118=58, ~8128=45...(26) HB3 ASP 65 + QD1 LEU 39 OK 76 100 85 90 4.4-6.3 8068/11064=40...(12) HB2 TYR 27 + QD1 LEU 39 OK 46 73 65 97 5.0-5.9 3.0/8046=81...(12) HE2 LYS 36 - QD1 LEU 39 far 0 96 0 - 7.5-8.6 HE3 LYS 36 - QD1 LEU 39 far 0 95 0 - 8.2-8.9 HE3 LYS 34 - QD1 LEU 39 far 0 76 0 - 9.5-11.2 HE2 LYS 34 - QD1 LEU 39 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8116 from aliabs.peaks (3.80, 0.03, 26.33 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.94: HA TYR 27 + QD1 LEU 39 OK 94 95 100 100 3.1-3.7 8046=92, 4.9/10872=34...(19) Violated in 0 structures by 0.00 A. Peak 8117 from aliabs.peaks (3.84, 0.70, 22.14 ppm; 6.08 A): 3 out of 7 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 39 OK 100 100 100 100 3.9-4.1 3.0/11496=98...(22) HA LYS 36 + QD2 LEU 39 OK 76 76 100 100 5.4-5.7 9790/2.1=90...(17) HA MET 68 + QD2 LEU 39 OK 69 76 100 91 6.0-6.1 4.9/8128=73...(5) HA LEU 72 - QD2 LEU 87 far 2 37 5 - 6.5-8.5 HD2 PRO 118 - QD2 LEU 39 far 0 87 0 - 8.8-9.5 HB2 SER 127 - QD2 LEU 87 far 0 70 0 - 8.8-12.2 HA ALA 104 - QD2 LEU 87 far 0 69 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 8118 from aliabs.peaks (3.03, 0.70, 22.14 ppm; 5.26 A): 2 out of 7 assignments used, quality = 1.00: HB2 PHE 67 + QD2 LEU 39 OK 99 99 100 100 1.9-2.2 1.8/8118=95, 3.7/6652=83...(22) HB3 ASP 65 + QD2 LEU 39 OK 81 98 90 92 4.8-6.1 4.6/6642=35, 3.0/8388=32...(11) HB2 TYR 27 - QD2 LEU 39 far 0 63 0 - 7.4-8.4 HE3 LYS 36 - QD2 LEU 39 far 0 98 0 - 9.0-10.3 HE2 LYS 36 - QD2 LEU 39 far 0 99 0 - 9.2-10.1 HE2 LYS 34 - QD2 LEU 39 far 0 76 0 - 9.2-11.5 HE3 LYS 34 - QD2 LEU 39 far 0 65 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8119 from aliabs.peaks (2.73, 0.70, 22.14 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: HB3 PHE 43 + QD2 LEU 39 OK 94 97 100 97 6.6-7.1 5.8/8130=78, 4.5/8131=45...(6) HB3 TYR 70 + QD2 LEU 39 OK 94 99 100 94 4.6-5.4 1932/8128=53...(12) HB3 ASP 40 + QD2 LEU 39 OK 85 85 100 100 6.6-6.9 3.3/10755=97, ~6279=75...(13) HB2 ASN 84 + QD2 LEU 87 OK 62 68 100 91 5.8-7.1 4.7/8906=62...(6) HE2 LYS 76 + QD2 LEU 87 OK 50 50 100 100 3.5-5.1 ~8665=94, ~8662=90...(32) HE3 LYS 76 + QD2 LEU 87 OK 40 40 100 100 2.9-5.2 ~8665=94, ~8662=90...(31) HB3 MET 46 - QD2 LEU 39 far 0 97 0 - 7.6-9.2 HG3 MET 113 - QD2 LEU 87 far 0 63 0 - 8.8-14.3 HB3 GLU 120 - QD2 LEU 39 far 0 98 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8120 from aliabs.peaks (2.04, 0.70, 22.14 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.55: HB2 GLU 90 + QD2 LEU 87 OK 55 55 100 100 3.6-4.3 ~10973=76, 3.9/11404=69...(25) HB2 GLU 37 - QD2 LEU 39 far 0 97 0 - 7.6-8.6 QE MET 59 - QD2 LEU 87 far 0 38 0 - 7.8-10.8 HB3 GLU 37 - QD2 LEU 39 far 0 96 0 - 7.9-8.4 QE MET 59 - QD2 LEU 39 far 0 63 0 - 8.0-9.9 HB3 LYS 34 - QD2 LEU 39 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 8121 from aliabs.peaks (1.06, 0.70, 22.14 ppm; 3.56 A): 3 out of 6 assignments used, quality = 0.94: QD2 LEU 26 + QD2 LEU 39 OK 73 73 100 100 3.1-3.4 8121=98, 11233/6652=38...(33) QD2 LEU 116 + QD2 LEU 39 OK 55 65 100 85 3.2-3.8 9392/8122=24...(17) HG13 ILE 91 + QD2 LEU 87 OK 48 72 75 88 3.3-6.6 1.8/10771=36, ~10066=34...(9) HG2 ARG 35 - QD2 LEU 39 far 10 100 10 - 4.1-6.8 HB2 LEU 116 - QD2 LEU 39 far 0 99 0 - 6.6-7.5 HB2 LEU 116 - QD2 LEU 87 far 0 71 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 8126 from aliabs.peaks (6.96, 0.03, 26.33 ppm; 5.55 A): 3 out of 3 assignments used, quality = 0.98: QD PHE 38 + QD1 LEU 39 OK 92 92 100 100 3.7-3.9 10757/2.1=89, ~8129=82...(18) QE PHE 43 + QD1 LEU 39 OK 68 68 100 100 3.4-4.0 ~8130=74, 4745/2.1=64...(20) QD PHE 23 + QD1 LEU 39 OK 35 90 45 87 5.8-6.7 10555/10574=69...(7) Violated in 0 structures by 0.00 A. Peak 8128 from aliabs.peaks (4.18, 0.70, 22.14 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HA PHE 38 + QD2 LEU 39 OK 98 98 100 100 5.3-5.6 3.6/6268=100...(20) HA PHE 43 + QD2 LEU 39 OK 82 83 100 99 6.1-6.6 6.2/8130=73...(9) HA PHE 67 + QD2 LEU 39 OK 71 71 100 100 2.1-2.5 2.8/6652=100...(28) HA TRP 88 + QD2 LEU 87 OK 69 69 100 100 2.5-6.1 ~7012=77, ~7011=71...(20) HA LYS 76 + QD2 LEU 87 OK 50 50 100 100 4.8-5.3 ~10772=92, ~11145=91...(28) HA LEU 64 - QD2 LEU 39 far 0 100 0 - 7.6-8.1 HB2 SER 44 - QD2 LEU 39 far 0 87 0 - 8.5-9.2 HB3 SER 44 - QD2 LEU 39 far 0 85 0 - 9.2-10.5 HA GLU 120 - QD2 LEU 39 far 0 93 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 8129 from aliabs.peaks (6.26, 0.70, 22.14 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.68: HZ PHE 38 + QD2 LEU 39 OK 68 68 100 99 3.9-4.2 2.2/8129=92, 3.8/8131=40...(12) QE TYR 119 - QD2 LEU 39 far 0 85 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 8130 from aliabs.peaks (6.73, 0.70, 22.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: HZ PHE 43 + QD2 LEU 39 OK 83 83 100 100 2.4-3.2 8130=100, 10883/8121=86...(14) Violated in 0 structures by 0.00 A. Peak 8131 from aliabs.peaks (6.98, 0.70, 22.14 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 38 + QD2 LEU 39 OK 100 100 100 100 2.0-2.4 2.2/8129=82, 8126/2.1=60...(21) QE PHE 43 + QD2 LEU 39 OK 96 98 100 98 2.9-3.7 2.2/8130=68, 8131=43...(16) HE21 GLN 25 - QD2 LEU 39 far 0 76 0 - 6.1-10.5 HZ PHE 45 - QD2 LEU 39 far 0 57 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 8132 from aliabs.peaks (7.31, 0.70, 22.14 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 39 OK 100 100 100 100 1.8-2.1 6652=100, 2.8/8128=82...(23) QD TYR 115 + QD2 LEU 39 OK 37 100 60 62 5.4-6.5 10742/8122=28...(6) H GLU 81 - QD2 LEU 87 far 0 52 0 - 6.0-8.3 H ASP 30 - QD2 LEU 39 far 0 100 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 8139 from aliabs.peaks (7.16, 2.82, 41.80 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.78: QE TYR 115 + HE3 LYS 114 OK 78 78 100 100 1.8-4.4 8140/1.8=87...(17) QD TYR 117 - HE3 LYS 114 far 0 92 0 - 5.9-9.3 QD PHE 106 - HE3 LYS 114 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8140 from aliabs.peaks (7.16, 2.76, 41.80 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.78: QE TYR 115 + HE2 LYS 114 OK 78 78 100 100 2.0-3.7 8139/1.8=75...(21) QD TYR 117 - HE2 LYS 114 far 0 92 0 - 7.5-8.9 QD PHE 106 - HE2 LYS 114 far 0 65 0 - 8.3-12.3 QD TYR 27 - HB2 ASP 41 far 0 49 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8143 from aliabs.peaks (1.02, 0.55, 22.76 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 116 + QD1 LEU 42 OK 97 97 100 100 1.8-2.3 8143=94, 9392/2.1=61...(32) QD1 LEU 116 - QD1 LEU 42 far 0 87 0 - 4.0-4.5 QG2 VAL 53 - QD1 LEU 42 far 0 100 0 - 4.2-5.1 QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 6.5-6.9 QG2 THR 110 - QD1 LEU 42 far 0 83 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8145 from aliabs.peaks (1.41, 0.55, 22.76 ppm; 5.31 A): 1 out of 5 assignments used, quality = 0.96: HG LEU 116 + QD1 LEU 42 OK 96 96 100 100 4.0-4.7 2.1/8143=100, 11029=90...(21) HG2 ARG 49 - QD1 LEU 42 far 0 85 0 - 6.1-7.5 HG2 LYS 48 - QD1 LEU 42 far 0 65 0 - 8.1-10.9 HB2 ARG 35 - QD1 LEU 42 far 0 97 0 - 9.7-11.3 HD2 LYS 114 - QD1 LEU 42 far 0 98 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 8147 from aliabs.peaks (2.40, 0.55, 22.76 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.85: QE MET 46 + QD1 LEU 42 OK 85 85 100 100 3.4-4.1 8147=94, 3.3/8151=45...(17) HG2 MET 46 - QD1 LEU 42 far 0 100 0 - 4.7-5.6 HB3 PRO 118 - QD1 LEU 42 far 0 96 0 - 5.7-6.8 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.3-9.0 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.5-9.8 HG3 GLU 37 - QD1 LEU 42 far 0 83 0 - 8.6-11.0 Violated in 2 structures by 0.01 A. Peak 8148 from aliabs.peaks (2.80, 0.55, 22.76 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.90: HB3 TYR 119 + QD1 LEU 42 OK 90 90 100 100 2.3-2.7 1.8/8149=73, 2.7/8160=70...(17) HB3 ASP 41 - QD1 LEU 42 far 0 100 0 - 5.4-6.3 HB2 ASP 41 - QD1 LEU 42 far 0 71 0 - 5.7-7.2 HB2 ASP 40 - QD1 LEU 42 far 0 60 0 - 8.5-8.8 HE3 LYS 114 - QD1 LEU 42 far 0 78 0 - 8.9-9.5 HG3 GLN 111 - QD1 LEU 42 far 0 95 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 8149 from aliabs.peaks (2.92, 0.55, 22.76 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.81: HB2 TYR 119 + QD1 LEU 42 OK 81 81 100 100 3.0-3.5 1.8/8148=80, 2.7/8160=73...(18) Violated in 0 structures by 0.00 A. Peak 8150 from aliabs.peaks (3.11, 0.55, 22.76 ppm; 4.52 A increased from 4.25 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 119 + QD1 LEU 42 OK 100 100 100 100 3.9-4.6 9421=87, 2.8/9420=72...(16) HD3 ARG 49 - QD1 LEU 42 far 0 63 0 - 5.4-6.2 Violated in 2 structures by 0.00 A. Peak 8151 from aliabs.peaks (3.21, 0.55, 22.76 ppm; 4.72 A increased from 4.19 A): 2 out of 4 assignments used, quality = 1.00: HG3 MET 46 + QD1 LEU 42 OK 100 100 100 100 3.5-4.5 10620=79, 3.3/8147=74...(14) HA LEU 39 + QD1 LEU 42 OK 89 92 100 97 4.4-4.7 10692/8143=60...(9) HB3 TYR 117 - QD1 LEU 42 far 0 100 0 - 6.3-7.1 HD3 ARG 124 - QD1 LEU 42 far 0 99 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8152 from aliabs.peaks (3.16, 0.35, 25.42 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HB2 TYR 70 + QD2 LEU 42 OK 92 93 100 99 5.1-5.7 9373/9394=72...(8) Violated in 0 structures by 0.00 A. Peak 8154 from aliabs.peaks (1.44, 0.35, 25.42 ppm; 4.84 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 114 - QD2 LEU 42 far 0 87 0 - 7.5-8.6 HB3 LYS 123 - QD2 LEU 42 far 0 92 0 - 8.5-10.4 HD2 LYS 114 - QD2 LEU 42 far 0 96 0 - 9.5-10.7 HG2 LYS 48 - QD2 LEU 42 far 0 99 0 - 9.9-12.1 Violated in 20 structures by 2.42 A. Peak 8155 from aliabs.peaks (1.02, 0.35, 25.42 ppm; 3.43 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 94 95 100 100 1.7-1.8 9392=91, 8143/2.1=73...(23) QD1 LEU 116 + QD2 LEU 42 OK 92 92 100 100 3.4-3.9 2.1/9392=73, ~9391=40...(26) QG2 VAL 53 + QD2 LEU 42 OK 51 99 80 64 3.4-4.2 10699/10702=26...(6) QD2 LEU 69 - QD2 LEU 42 far 0 100 0 - 5.5-5.9 QG2 THR 110 - QD2 LEU 42 far 0 76 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 8156 from aliabs.peaks (0.65, 0.35, 25.42 ppm; 4.57 A increased from 3.65 A): 1 out of 5 assignments used, quality = 0.81: HB3 LEU 116 + QD2 LEU 42 OK 81 81 100 100 4.2-4.5 3.2/9392=85, 3.1/9394=59...(14) QD1 ILE 56 - QD2 LEU 42 far 10 100 10 - 4.7-6.5 QD2 LEU 64 - QD2 LEU 42 far 0 100 0 - 6.0-6.7 QD2 LEU 79 - QD2 LEU 42 far 0 92 0 - 7.4-8.2 QD1 LEU 126 - QD2 LEU 42 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8157 from aliabs.peaks (4.19, 0.55, 22.76 ppm; 4.97 A): 1 out of 7 assignments used, quality = 0.97: HA PHE 43 + QD1 LEU 42 OK 97 97 100 100 4.0-4.8 8157=100, 2.8/6329=78...(24) HA PHE 67 - QD1 LEU 42 far 5 92 5 - 5.5-6.0 HA PHE 38 - QD1 LEU 42 far 0 85 0 - 5.6-6.3 HA GLU 120 - QD1 LEU 42 far 0 73 0 - 6.1-6.6 HB2 SER 44 - QD1 LEU 42 far 0 63 0 - 6.7-7.0 HB3 SER 44 - QD1 LEU 42 far 0 60 0 - 7.8-8.1 HA CYS 121 - QD1 LEU 42 far 0 95 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 8158 from aliabs.peaks (4.75, 0.55, 22.76 ppm; 6.64 A increased from 5.91 A): 1 out of 2 assignments used, quality = 0.94: HA TYR 117 + QD1 LEU 42 OK 94 100 100 94 6.1-6.7 8158=57, 10722/10738=38...(8) HA THR 51 - QD1 LEU 42 far 0 60 0 - 8.7-9.2 Violated in 1 structures by 0.00 A. Peak 8159 from aliabs.peaks (6.26, 0.55, 22.76 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.92: QE TYR 119 + QD1 LEU 42 OK 80 81 100 99 3.1-3.5 2.2/8160=69, 8159=46...(12) HZ PHE 38 + QD1 LEU 42 OK 60 63 100 95 3.6-4.2 9400/8143=57...(11) Violated in 0 structures by 0.00 A. Peak 8160 from aliabs.peaks (6.32, 0.55, 22.76 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 119 + QD1 LEU 42 OK 97 97 100 100 2.5-2.8 8160=84, 2.7/8148=55...(20) Violated in 0 structures by 0.00 A. Peak 8161 from aliabs.peaks (7.21, 0.55, 22.76 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 45 + QD1 LEU 42 OK 100 100 100 100 2.4-3.5 8161=100, 2.2/10738=62...(15) H GLU 37 - QD1 LEU 42 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8162 from aliabs.peaks (6.26, 0.35, 25.42 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.82: HZ PHE 38 + QD2 LEU 42 OK 62 63 100 99 3.4-4.2 9400/9392=71, 8162=69...(10) QE TYR 119 + QD2 LEU 42 OK 52 81 65 99 4.5-5.1 2.2/10735=60, ~8160=53...(11) Violated in 0 structures by 0.00 A. Peak 8163 from aliabs.peaks (7.00, 0.35, 25.42 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.98: QE PHE 43 + QD2 LEU 42 OK 93 93 100 100 1.9-3.1 8163=97, 6.2/6330=71...(13) QD PHE 38 + QD2 LEU 42 OK 71 71 100 100 3.6-4.2 2.2/4767=92, 3.8/8162=70...(10) HZ PHE 45 - QD2 LEU 42 far 10 99 10 - 7.0-8.9 HE21 GLN 25 - QD2 LEU 42 far 0 100 0 - 8.4-13.2 HZ PHE 67 - QD2 LEU 42 far 0 93 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8164 from aliabs.peaks (6.26, 3.47, 57.80 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.77: QE TYR 119 + HA LEU 42 OK 77 81 100 96 2.8-3.6 2.2/8165=74, 8159/947=44...(6) HZ PHE 38 - HA LEU 42 far 0 63 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 8165 from aliabs.peaks (6.32, 3.47, 57.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 119 + HA LEU 42 OK 90 90 100 100 3.7-4.3 2.2/8164=100...(9) QE PHE 38 + HA LEU 42 OK 55 71 100 78 5.9-6.2 10600/3.8=51...(4) Violated in 0 structures by 0.00 A. Peak 8167 from aliabs.peaks (1.68, 4.16, 62.77 ppm; 5.30 A): 4 out of 4 assignments used, quality = 0.98: HD3 LYS 48 + HB3 SER 44 OK 75 96 90 87 4.0-7.1 3.0/11499=60, ~10461=38...(8) HD2 LYS 48 + HB3 SER 44 OK 69 85 95 85 3.6-6.3 3.0/11499=60...(10) HD2 LYS 48 + HB2 SER 44 OK 63 85 80 92 4.8-6.9 ~11499=45, ~9815=40...(9) HD3 LYS 48 + HB2 SER 44 OK 45 96 50 94 5.2-7.0 ~11499=45, ~9815=40...(8) Violated in 0 structures by 0.00 A. Peak 8168 from aliabs.peaks (2.33, 4.16, 62.77 ppm; 5.30 A increased from 4.71 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 47 + HB3 SER 44 OK 100 100 100 100 4.5-5.3 1109/3.0=74, ~1099=58...(17) HB3 GLN 47 + HB2 SER 44 OK 100 100 100 100 5.0-5.7 1109/3.0=74, ~1099=58...(16) HB2 GLN 47 - HB3 SER 44 far 3 65 5 - 5.8-6.5 HB2 GLN 47 - HB2 SER 44 far 0 65 0 - 6.6-7.2 HE2 LYS 123 - HB2 SER 44 far 0 85 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 8170 from aliabs.peaks (7.30, 2.42, 18.74 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 115 + QE MET 46 OK 98 99 100 100 2.2-3.5 8236/10699=61...(18) H PHE 67 - QE MET 46 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8171 from aliabs.peaks (7.17, 2.42, 18.74 ppm; 4.47 A increased from 3.97 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 115 + QE MET 46 OK 98 98 100 100 3.8-4.5 2.2/8170=92...(16) QD TYR 117 - QE MET 46 far 0 63 0 - 5.9-6.8 Violated in 1 structures by 0.00 A. Peak 8174 from aliabs.peaks (4.10, 3.81, 59.57 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 52 + HA GLN 47 OK 100 100 100 100 1.9-2.5 10457=81, 2.3/10674=80...(15) HA VAL 53 - HA GLN 47 far 0 73 0 - 6.2-6.7 HD3 PRO 118 - HA GLN 47 far 0 92 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8177 from aliabs.peaks (4.02, 2.42, 33.14 ppm; 5.38 A): 0 out of 4 assignments used, quality = 0.00: HB3 SER 138 - HG3 GLN 133 far 0 75 0 - 7.7-9.8 HB2 SER 138 - HG3 GLN 133 far 0 73 0 - 9.4-11.4 HB3 SER 138 - HG2 GLN 133 far 0 76 0 - 9.4-10.4 HA MET 113 - HG3 GLN 133 far 0 75 0 - 10.0-12.3 Violated in 20 structures by 2.46 A. Peak 8178 from aliabs.peaks (4.46, 2.42, 33.14 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.99: HA SER 44 + HG3 GLN 47 OK 98 100 100 98 3.0-3.6 9794=48, 1099/3.0=43...(15) HA SER 44 + HG2 GLN 47 OK 49 100 50 97 2.0-4.8 1099/3.0=43, 9817/1.8=42...(15) HA ASP 137 - HG3 GLN 133 far 0 96 0 - 5.3-6.8 HA ASP 137 - HG2 GLN 133 far 0 97 0 - 6.8-7.6 HA ASP 41 - HG2 GLN 47 far 0 99 0 - 7.2-10.2 HA ASP 41 - HG3 GLN 47 far 0 99 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 8179 from aliabs.peaks (4.58, 2.42, 33.14 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 130 - HG2 GLN 133 far 0 93 0 - 5.3-5.9 HA ASN 130 - HG3 GLN 133 far 0 92 0 - 6.1-6.8 Violated in 20 structures by 1.41 A. Peak 8185 from aliabs.peaks (0.94, 2.42, 33.14 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 53 - HG2 GLN 47 far 0 100 0 - 8.2-9.3 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 8.7-9.4 Violated in 20 structures by 3.21 A. Peak 8193 from aliabs.peaks (3.90, 2.08, 44.13 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.93: HA MET 46 + HD2 ARG 49 OK 93 93 100 100 2.7-3.7 8194/1.8=84...(11) Violated in 0 structures by 0.00 A. Peak 8194 from aliabs.peaks (3.91, 3.08, 44.13 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: HA MET 46 + HD3 ARG 49 OK 100 100 100 100 1.9-2.7 8193/1.8=61...(13) Violated in 0 structures by 0.00 A. Peak 8195 from aliabs.peaks (3.88, 1.40, 26.78 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.73: HA MET 46 + HG2 ARG 49 OK 73 73 100 100 1.5-2.8 8193/3.0=62, 11506=59...(15) HA MET 68 - HG LEU 116 far 0 62 0 - 8.8-9.6 HA MET 46 - HG LEU 116 far 0 67 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8196 from aliabs.peaks (3.90, 1.36, 30.11 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: HA MET 46 + HB3 ARG 49 OK 97 97 100 100 3.6-4.6 11506/3.0=87...(13) Violated in 0 structures by 0.00 A. Peak 8198 from aliabs.peaks (3.94, 4.27, 55.41 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.78: HA LYS 48 + HA ARG 49 OK 68 68 100 100 4.6-4.8 4.8=100 HA MET 46 + HA ARG 49 OK 30 63 50 97 4.7-5.7 9824/3.0=55, 7395/2.9=43...(11) Violated in 0 structures by 0.00 A. Peak 8209 from aliabs.peaks (4.07, 4.36, 69.71 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HD3 PRO 118 + HB THR 51 OK 85 90 100 94 5.9-7.1 ~10985=42, ~8213=40...(8) HA VAL 53 + HB THR 51 OK 77 99 90 87 6.9-7.8 10485/10487=74...(5) Violated in 0 structures by 0.00 A. Peak 8210 from aliabs.peaks (3.53, 4.36, 69.71 ppm; 5.14 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.96: HD3 PRO 52 + HB THR 51 OK 96 96 100 100 4.6-5.0 4.8=100 HB2 PHE 45 - HB THR 51 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8211 from aliabs.peaks (3.25, 4.36, 69.71 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 52 + HB THR 51 OK 97 97 100 100 4.5-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8213 from aliabs.peaks (3.83, 0.97, 18.95 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.99: HA3 GLY 50 + QG2 THR 51 OK 97 97 100 100 4.5-4.8 3.6/6489=82, 2.9/8192=73...(8) HA GLN 47 + QG2 THR 51 OK 54 68 100 79 3.4-4.1 10642/10460=32...(7) HD2 PRO 118 + QG2 THR 51 OK 51 76 100 67 4.3-5.2 2.3/8228=23, 2.3/8228=22...(7) HA THR 110 - QG2 THR 51 far 0 92 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8214 from aliabs.peaks (3.53, 0.97, 18.95 ppm; 4.29 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 52 + QG2 THR 51 OK 93 93 100 100 4.1-4.5 8233=85, 1.8/8215=70...(14) HB2 PHE 45 - QG2 THR 51 far 0 100 0 - 6.1-6.8 Violated in 2 structures by 0.02 A. Peak 8215 from aliabs.peaks (3.25, 0.97, 18.95 ppm; 4.56 A increased from 4.29 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 52 + QG2 THR 51 OK 81 81 100 100 4.2-4.5 4.6=98, 1.8/8214=84...(14) Violated in 0 structures by 0.00 A. Peak 8216 from aliabs.peaks (3.08, 0.97, 18.95 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 49 + QG2 THR 51 OK 100 100 100 100 2.3-4.1 10661=92, 3.0/8226=69...(16) HA TYR 119 - QG2 THR 51 far 0 76 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 8223 from aliabs.peaks (2.40, 4.36, 69.71 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.88: QE MET 46 + HB THR 51 OK 88 89 100 99 3.7-4.1 10487=83, 10700/2.1=74...(10) HG2 MET 46 - HB THR 51 far 0 100 0 - 5.4-6.2 HB3 PRO 118 - HB THR 51 far 0 97 0 - 6.5-8.7 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.4-10.1 HG3 GLN 47 - HB THR 51 far 0 83 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8224 from aliabs.peaks (1.16, 0.97, 18.95 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8225 from aliabs.peaks (1.37, 0.97, 18.95 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.99: HB3 ARG 49 + QG2 THR 51 OK 98 100 100 98 3.6-4.1 3.0/8226=47...(11) HG2 ARG 49 + QG2 THR 51 OK 65 65 100 99 1.7-2.5 1.8/8226=59...(12) Violated in 0 structures by 0.00 A. Peak 8226 from aliabs.peaks (1.62, 0.97, 18.95 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: HG3 ARG 49 + QG2 THR 51 OK 98 98 100 100 2.5-3.7 8221/6489=62...(12) HB2 LYS 114 - QG2 THR 51 far 0 65 0 - 5.6-7.5 HG3 LYS 48 - QG2 THR 51 far 0 98 0 - 5.6-7.9 Violated in 0 structures by 0.00 A. Peak 8227 from aliabs.peaks (1.75, 0.97, 18.95 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.96: HB2 ARG 49 + QG2 THR 51 OK 96 96 100 100 2.0-3.5 3.0/8226=80...(12) HG LEU 66 - QG2 THR 51 far 0 99 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 8228 from aliabs.peaks (1.99, 0.97, 18.95 ppm; 6.09 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.99: HG3 PRO 52 + QG2 THR 51 OK 99 99 100 100 5.9-6.1 2.3/8214=99, 2.3/8215=98...(7) HG3 GLU 122 - QG2 THR 51 far 0 81 0 - 7.7-10.0 QE MET 113 - QG2 THR 51 far 0 96 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 8229 from aliabs.peaks (2.40, 0.97, 18.95 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: HG2 MET 46 + QG2 THR 51 OK 97 100 100 98 2.6-3.6 3.3/10700=47...(14) QE MET 46 + QG2 THR 51 OK 87 89 100 99 1.8-2.4 10700=64, 8223/2.1=63...(16) HB3 PRO 118 - QG2 THR 51 poor 19 97 20 - 4.3-5.8 HG3 GLN 47 - QG2 THR 51 far 0 83 0 - 5.9-6.5 HG2 GLN 47 - QG2 THR 51 far 0 83 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 8230 from aliabs.peaks (3.25, 4.25, 44.44 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.87: HD2 PRO 52 + HA2 GLY 50 OK 87 87 100 100 4.1-5.3 1.8/9831=95, 8206/3.6=77...(12) Violated in 0 structures by 0.00 A. Peak 8231 from aliabs.peaks (3.82, 3.27, 50.40 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 50 + HD2 PRO 52 OK 99 100 100 99 2.8-4.3 3.6/8206=66, 2.9/8189=56...(9) HA GLN 47 + HD2 PRO 52 OK 96 97 100 100 2.9-4.1 10673=75, 10674/3.0=71...(13) Violated in 0 structures by 0.00 A. Peak 8232 from aliabs.peaks (0.96, 3.27, 50.40 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 51 + HD2 PRO 52 OK 98 98 100 100 4.2-4.5 4.6=100 QG1 VAL 53 - HD2 PRO 52 far 0 73 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 8233 from aliabs.peaks (0.96, 3.54, 50.40 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.1-4.5 8214=95, 8215/1.8=72...(14) QG1 VAL 53 - HD3 PRO 52 far 0 63 0 - 7.4-8.0 Violated in 2 structures by 0.02 A. Peak 8234 from aliabs.peaks (4.36, 3.27, 50.40 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HB THR 51 + HD2 PRO 52 OK 100 100 100 100 4.5-5.0 4.8=88, 4.0/8206=62...(13) Violated in 2 structures by 0.04 A. Peak 8235 from aliabs.peaks (4.34, 3.54, 50.40 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.89: HB THR 51 + HD3 PRO 52 OK 89 89 100 100 4.6-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8236 from aliabs.peaks (7.31, 1.03, 20.95 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 115 + QG2 VAL 53 OK 100 100 100 100 1.9-2.6 2.2/9808=75...(27) QE PHE 106 - QG2 THR 110 lone 2 48 45 8 3.8-5.1 4833=8 QD TYR 115 - QG2 THR 110 far 0 73 0 - 4.7-7.0 H PHE 67 - QG2 VAL 53 far 0 100 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 8238 from aliabs.peaks (6.95, 0.94, 22.18 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.53: QD PHE 23 + QG1 VAL 63 OK 53 57 100 93 2.0-3.2 2.2/10635=80...(9) QD PHE 23 - QG1 VAL 53 poor 20 100 20 - 4.7-7.2 QD PHE 38 - QG1 VAL 53 far 0 63 0 - 8.2-8.6 QD TYR 112 - QG1 VAL 53 far 0 87 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 8240 from aliabs.peaks (3.19, 1.03, 20.95 ppm; 4.93 A): 1 out of 11 assignments used, quality = 0.68: HG3 MET 46 + QG2 VAL 53 OK 68 68 100 100 3.3-4.5 3.3/10699=93...(26) HD3 ARG 55 - QG2 VAL 53 far 0 99 0 - 5.7-9.8 HA LEU 39 - QG2 VAL 53 far 0 97 0 - 5.9-7.6 HD2 ARG 55 - QG2 VAL 53 far 0 95 0 - 6.4-9.7 HD2 ARG 140 - QG2 THR 110 far 0 39 0 - 6.5-11.2 HB3 TYR 117 - QG2 THR 110 far 0 41 0 - 6.7-7.8 HD3 ARG 140 - QG2 THR 110 far 0 39 0 - 6.9-10.2 HB3 TYR 117 - QG2 VAL 53 far 0 65 0 - 7.2-9.1 HD2 ARG 55 - QG2 THR 110 far 0 64 0 - 9.4-13.8 HD3 ARG 55 - QG2 THR 110 far 0 70 0 - 9.6-13.2 HB2 TRP 17 - QG2 VAL 53 far 0 65 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 8241 from aliabs.peaks (2.72, 1.03, 20.95 ppm; 4.93 A increased from 4.38 A): 2 out of 8 assignments used, quality = 1.00: HB3 MET 46 + QG2 VAL 53 OK 100 100 100 100 4.3-4.9 1085/10699=88...(19) HB3 PHE 43 + QG2 VAL 53 OK 73 73 100 100 1.9-5.2 2.7/10633=90...(15) HG3 MET 113 - QG2 THR 110 far 4 41 10 - 3.3-6.7 HB2 ASN 54 - QG2 VAL 53 far 0 76 0 - 6.2-7.2 HG3 MET 113 - QG2 VAL 53 far 0 65 0 - 8.5-11.2 HB3 TYR 70 - QG2 VAL 53 far 0 99 0 - 8.6-9.4 HB3 ASP 16 - QG2 VAL 53 far 0 78 0 - 8.9-16.3 HB2 ASN 54 - QG2 THR 110 far 0 48 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8245 from aliabs.peaks (2.40, 1.03, 20.95 ppm; 3.28 A): 2 out of 11 assignments used, quality = 0.96: QE MET 46 + QG2 VAL 53 OK 88 89 100 100 1.8-3.3 10699=83, 10489/2.1=39...(23) HG2 MET 46 + QG2 VAL 53 OK 63 100 65 98 2.9-4.0 3.3/10699=52, 10707=37...(26) HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.8-8.7 QE MET 46 - QG2 THR 110 far 0 59 0 - 6.9-8.2 HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.9-8.7 HG2 MET 59 - QG2 THR 110 far 0 71 0 - 7.3-10.6 HG3 MET 59 - QG2 THR 110 far 0 72 0 - 7.7-10.9 HG3 GLN 133 - QG2 THR 110 far 0 62 0 - 8.3-11.1 HB3 PRO 118 - QG2 VAL 53 far 0 97 0 - 8.4-9.5 HG2 GLN 133 - QG2 THR 110 far 0 60 0 - 9.7-11.6 HG2 MET 59 - QG2 VAL 53 far 0 99 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 8246 from aliabs.peaks (1.25, 0.94, 22.18 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.79: HG13 ILE 58 + QG1 VAL 63 OK 56 56 100 100 4.6-5.2 ~8351=99, ~8351=99...(26) HG12 ILE 58 + QG1 VAL 63 OK 51 51 100 100 4.5-5.3 ~8351=99, ~8351=99...(25) HG12 ILE 58 - QG1 VAL 53 far 0 96 0 - 7.7-8.8 HG3 LYS 61 - QG1 VAL 63 far 0 54 0 - 8.5-9.3 HG2 LYS 61 - QG1 VAL 63 far 0 58 0 - 8.7-9.1 HG13 ILE 58 - QG1 VAL 53 far 0 99 0 - 9.0-10.0 HB3 LEU 97 - QG1 VAL 63 far 0 52 0 - 9.5-10.4 HG12 ILE 101 - QG1 VAL 63 far 0 40 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8251 from aliabs.peaks (3.36, 0.89, 17.29 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 57 + QG2 ILE 56 OK 99 100 100 99 1.7-1.8 4.2=61, 2.3/11020=52...(24) HD3 PRO 57 + QG2 ILE 56 OK 99 99 100 99 3.0-3.3 4.2=61, 2.3/11020=52...(26) HD2 PRO 57 - QG2 ILE 101 far 0 100 0 - 9.4-10.6 HD3 PRO 57 - QG2 ILE 101 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8253 from aliabs.peaks (3.36, 0.65, 10.93 ppm; 6.73 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + QD1 ILE 56 OK 99 99 100 100 1.9-4.5 4.2/1463=100...(34) HD3 PRO 57 + QD1 ILE 56 OK 93 93 100 100 3.2-5.5 1.8/8253=100...(33) Violated in 0 structures by 0.00 A. Peak 8255 from aliabs.peaks (1.19, 3.37, 49.79 ppm; 6.80 A): 7 out of 14 assignments used, quality = 1.00: HG12 ILE 56 + HD3 PRO 57 OK 100 100 100 100 4.4-5.6 ~8253=96, ~11020=83...(31) HG12 ILE 56 + HD2 PRO 57 OK 97 97 100 100 3.2-4.9 2.1/8253=100, ~11020=83...(29) QD1 LEU 26 + HD3 PRO 57 OK 96 97 100 99 5.5-6.6 ~10566=83, 10584/4.8=57...(12) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 4.2-4.8 ~8253=96, ~11020=83...(31) QD1 LEU 26 + HD2 PRO 57 OK 91 92 100 100 4.3-5.4 2.1/10566=96...(12) HG13 ILE 56 + HD2 PRO 57 OK 88 88 100 100 3.2-4.2 2.1/8253=100, ~11020=83...(29) QG2 THR 107 + HD3 PRO 57 OK 34 60 100 57 5.6-6.7 11375/8370=54, 256/1498=2 QG2 THR 107 - HD2 PRO 57 poor 14 55 100 26 5.7-6.9 11375/8257=22, 256/1490=2 QD1 LEU 69 - HD2 PRO 57 far 5 96 5 - 7.4-7.8 QG2 THR 18 - HD2 PRO 57 far 0 97 0 - 8.1-15.8 QG2 THR 18 - HD3 PRO 57 far 0 100 0 - 8.2-16.6 QD1 LEU 69 - HD3 PRO 57 far 0 99 0 - 8.2-8.6 QG2 THR 92 - HD2 PRO 57 far 0 58 0 - 9.4-10.1 QG2 THR 92 - HD3 PRO 57 far 0 63 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8256 from aliabs.peaks (0.88, 3.37, 49.79 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 99 99 100 100 3.0-3.3 4.2=77, 11020/2.3=58...(27) QG2 ILE 56 + HD2 PRO 57 OK 95 95 100 100 1.7-1.8 4.2=77, 11020/2.3=58...(24) QD1 LEU 64 - HD2 PRO 57 far 0 86 0 - 5.1-5.5 QD1 LEU 64 - HD3 PRO 57 far 0 92 0 - 6.1-6.5 QD1 LEU 97 - HD2 PRO 57 far 0 90 0 - 6.9-8.1 QD1 LEU 97 - HD3 PRO 57 far 0 96 0 - 7.8-8.9 QD1 ILE 101 - HD2 PRO 57 far 0 92 0 - 9.2-10.5 QG2 ILE 101 - HD2 PRO 57 far 0 94 0 - 9.4-10.6 QG2 ILE 101 - HD3 PRO 57 far 0 98 0 - 9.5-10.8 QD1 ILE 101 - HD3 PRO 57 far 0 97 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8257 from aliabs.peaks (0.66, 3.37, 49.79 ppm; 4.29 A): 5 out of 7 assignments used, quality = 1.00: QD2 LEU 64 + HD3 PRO 57 OK 99 99 100 100 3.6-4.2 9879/2.3=88...(32) QD2 LEU 64 + HD2 PRO 57 OK 96 96 100 100 2.9-3.8 9879/2.3=88...(31) QD1 ILE 56 + HD2 PRO 57 OK 92 92 100 100 1.9-4.5 8253=93, 1463/4.2=63...(34) QD2 LEU 66 + HD2 PRO 57 OK 56 58 100 98 2.5-4.5 ~10592=46, ~10423=43...(17) QD2 LEU 66 + HD3 PRO 57 OK 46 63 75 98 3.7-5.0 ~10592=46, ~10423=43...(14) QD1 ILE 56 - HD3 PRO 57 far 10 97 10 - 3.2-5.5 HB3 LEU 116 - HD2 PRO 57 far 0 89 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8262 from aliabs.peaks (1.19, 1.66, 31.82 ppm; 5.68 A increased from 4.78 A): 2 out of 12 assignments used, quality = 0.99: HB2 LEU 72 + HB VAL 71 OK 95 95 100 100 5.4-5.5 3.4/6741=93, 3.1/9938=71...(29) QD1 LEU 69 + HB VAL 71 OK 81 94 100 86 5.9-6.0 9876/4.6=62...(5) QD1 LEU 69 - HB2 PRO 57 far 0 100 0 - 7.0-7.4 HG12 ILE 56 - HB2 PRO 57 far 0 100 0 - 7.1-8.4 HG13 ILE 56 - HB2 PRO 57 far 0 92 0 - 7.2-7.9 QD1 LEU 26 - HB2 PRO 57 far 0 96 0 - 7.5-8.5 QG2 THR 92 - HB2 PRO 57 far 0 65 0 - 7.6-8.3 HG2 LYS 76 - HB VAL 71 far 0 77 0 - 7.7-7.9 HB3 LEU 108 - HB2 PRO 57 far 0 99 0 - 8.4-9.1 QG2 THR 92 - HB VAL 71 far 0 58 0 - 9.4-9.6 QD1 LEU 26 - HB VAL 71 far 0 88 0 - 9.6-10.3 QG2 THR 18 - HB2 PRO 57 far 0 100 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 8263 from aliabs.peaks (0.88, 1.66, 31.82 ppm; 4.63 A increased from 4.11 A): 1 out of 7 assignments used, quality = 0.98: QG2 ILE 56 + HB2 PRO 57 OK 98 99 100 100 4.2-4.5 11020/2.3=78...(18) QD1 LEU 64 - HB2 PRO 57 far 9 93 10 - 5.1-5.6 QD1 LEU 97 - HB2 PRO 57 far 0 95 0 - 5.5-6.5 QG2 ILE 101 - HB2 PRO 57 far 0 97 0 - 6.2-7.6 QD1 ILE 101 - HB2 PRO 57 far 0 96 0 - 6.8-8.2 QD1 LEU 64 - HB VAL 71 far 0 85 0 - 7.5-7.9 QD1 LEU 97 - HB VAL 71 far 0 87 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8264 from aliabs.peaks (0.90, 2.19, 31.82 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 56 + HB3 PRO 57 OK 99 99 100 100 4.5-4.7 11020/2.3=100...(21) HB2 LEU 64 + HB3 PRO 57 OK 81 81 100 100 5.4-6.5 3.1/8265=95, ~10424=90...(30) HB3 LEU 42 + HB2 MET 46 OK 21 59 35 100 5.5-8.4 ~8151=69, ~10620=66...(9) QG2 ILE 101 - HB3 PRO 57 far 5 99 5 - 7.3-8.8 QD1 LEU 97 - HB3 PRO 57 lone 2 100 30 7 6.9-8.0 1842/10500=5 QD1 ILE 101 - HB3 PRO 57 far 0 100 0 - 8.2-9.6 QD2 LEU 29 - HB3 PRO 57 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8265 from aliabs.peaks (0.64, 2.19, 31.82 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 64 + HB3 PRO 57 OK 96 96 100 100 3.6-4.1 10593/1.8=94...(28) QD1 ILE 56 - HB3 PRO 57 far 10 99 10 - 5.4-7.4 QD1 ILE 56 - HB2 MET 46 far 0 98 0 - 9.0-11.0 QD2 LEU 79 - HB2 MET 46 far 0 99 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8266 from aliabs.peaks (1.05, 2.19, 31.82 ppm; 6.80 A): 5 out of 10 assignments used, quality = 1.00: QG2 VAL 53 + HB2 MET 46 OK 84 84 100 100 3.9-4.8 11007/3.0=91...(16) QD2 LEU 116 + HB2 MET 46 OK 80 93 95 90 5.1-7.6 10232/1084=81...(5) QG2 VAL 53 + HB3 PRO 57 OK 60 85 75 94 6.3-9.1 9808/10422=69, ~10936=41...(5) QD2 LEU 69 + HB3 PRO 57 OK 55 65 100 84 6.1-6.7 8478/8265=50...(6) QG2 THR 110 + HB3 PRO 57 OK 44 100 100 44 5.0-7.0 9355/10589=20...(5) HG3 LYS 114 - HB3 PRO 57 far 5 99 5 - 7.3-9.8 HG3 LYS 114 - HB2 MET 46 far 0 98 0 - 8.2-10.8 HB2 LEU 116 - HB2 MET 46 far 0 98 0 - 8.5-10.1 QD2 LEU 116 - HB3 PRO 57 far 0 95 0 - 8.5-9.9 QD2 LEU 69 - HB2 MET 46 far 0 64 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 8267 from aliabs.peaks (0.66, 1.80, 27.60 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 64 + HG2 PRO 57 OK 100 100 100 100 2.2-2.5 11011=100, 11012/1.8=90...(25) QD1 ILE 56 - HG2 PRO 57 far 10 99 10 - 4.2-6.8 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 8.8-9.9 HB3 LEU 116 - HG2 PRO 57 far 0 89 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 8270 from aliabs.peaks (0.93, 4.43, 57.91 ppm; 4.37 A increased from 4.11 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 63 + HA ILE 58 OK 100 100 100 100 4.2-4.5 9877=97, 8350/1586=79...(19) QG2 VAL 63 + HA ILE 58 OK 73 73 100 100 4.0-4.3 3.2/10955=74...(18) HB2 LEU 64 - HA ILE 58 far 10 96 10 - 4.8-5.6 QD2 LEU 29 - HA ILE 58 far 0 99 0 - 7.6-7.9 QG1 VAL 53 - HA ILE 58 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 8271 from aliabs.peaks (1.34, 1.73, 38.88 ppm; 4.60 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 60 - HB ILE 58 far 0 100 0 - 6.9-7.2 Violated in 20 structures by 2.40 A. Peak 8272 from aliabs.peaks (0.91, 0.57, 16.74 ppm; 3.92 A increased from 3.48 A): 1 out of 8 assignments used, quality = 0.81: QG1 VAL 63 + QG2 ILE 58 OK 81 81 100 100 3.6-3.9 3.2/8281=59, 8350/3.1=54...(38) QG2 ILE 56 - QG2 ILE 58 far 8 81 10 - 4.4-5.3 QD1 ILE 101 - QG2 ILE 58 far 0 89 0 - 6.0-6.7 QD1 LEU 97 - QG2 ILE 58 far 0 90 0 - 6.1-6.7 HB2 LEU 64 - QG2 ILE 58 far 0 99 0 - 6.1-6.7 QG2 ILE 101 - QG2 ILE 58 far 0 85 0 - 6.2-6.8 QD2 LEU 29 - QG2 ILE 58 far 0 95 0 - 7.4-7.8 QG1 VAL 53 - QG2 ILE 58 far 0 68 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8273 from aliabs.peaks (1.93, 0.57, 16.74 ppm; 4.39 A increased from 3.90 A): 1 out of 5 assignments used, quality = 0.76: HB2 LYS 61 + QG2 ILE 58 OK 76 76 100 100 4.0-4.4 3.0/8279=84, 3.8/8295=69...(13) HG3 PRO 12 - QG2 ILE 58 far 10 97 10 - 4.6-11.4 HB2 MET 59 - QG2 ILE 58 far 8 78 10 - 4.9-5.5 HG2 PRO 12 - QG2 ILE 58 far 5 93 5 - 4.0-10.1 HB3 PRO 98 - QG2 ILE 58 far 0 89 0 - 9.2-10.2 Violated in 1 structures by 0.00 A. Peak 8275 from aliabs.peaks (2.07, 0.57, 16.74 ppm; 4.74 A increased from 4.21 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLN 62 + QG2 ILE 58 OK 96 100 100 96 4.3-4.6 4.0/8294=72, 1.8/8273=48...(7) HB3 LYS 61 + QG2 ILE 58 OK 87 87 100 100 4.3-4.8 3.0/8279=91, 1.8/8273=87...(13) HG3 PRO 98 - QG2 ILE 58 far 0 98 0 - 7.7-8.4 HG2 PRO 98 - QG2 ILE 58 far 0 81 0 - 8.2-8.7 HB2 LEU 26 - QG2 ILE 58 far 0 92 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8279 from aliabs.peaks (3.61, 0.57, 16.74 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 61 + QG2 ILE 58 OK 98 99 100 99 2.3-2.7 8330=87, 3.0/8295=53...(12) HD3 PRO 12 - QG2 ILE 58 far 0 63 0 - 6.3-11.6 Violated in 0 structures by 0.00 A. Peak 8280 from aliabs.peaks (3.75, 0.57, 16.74 ppm; 4.12 A increased from 3.87 A): 2 out of 3 assignments used, quality = 0.97: HA3 GLY 15 + QG2 ILE 58 OK 84 100 95 88 1.9-5.3 8285/3.1=27, ~8285=18...(16) HA2 GLY 15 + QG2 ILE 58 OK 78 99 90 88 2.6-5.4 8285/3.1=26, ~8285=19...(16) HA LEU 108 - QG2 ILE 58 far 0 93 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8281 from aliabs.peaks (4.01, 0.57, 16.74 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 63 + QG2 ILE 58 OK 97 97 100 100 2.9-3.2 8284/3.1=59...(31) HB THR 107 - QG2 ILE 58 far 0 89 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8282 from aliabs.peaks (4.06, 1.73, 38.88 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB THR 107 - HB ILE 58 far 0 60 0 - 9.8-10.4 Violated in 20 structures by 3.25 A. Peak 8284 from aliabs.peaks (4.03, 0.54, 10.83 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 63 + QD1 ILE 58 OK 99 99 100 100 1.8-2.0 3.2/8350=55...(19) HA GLN 25 - QD1 ILE 58 far 0 60 0 - 7.3-7.7 HA LYS 24 - QD1 ILE 58 far 0 73 0 - 9.1-9.6 HB THR 107 - QD1 ILE 58 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8285 from aliabs.peaks (3.74, 0.54, 10.83 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 15 + QD1 ILE 58 OK 92 97 100 96 1.9-4.8 8280/3.1=32, 8026=29...(17) HA2 GLY 15 + QD1 ILE 58 OK 91 100 95 95 2.7-5.2 8280/3.1=30, 8026=29...(17) HA LEU 108 - QD1 ILE 58 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8286 from aliabs.peaks (3.61, 0.54, 10.83 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 61 + QD1 ILE 58 OK 100 100 100 100 4.9-5.4 8279/3.1=98...(14) HD2 PRO 12 - QD1 ILE 58 far 4 71 5 - 5.8-13.0 Violated in 1 structures by 0.00 A. Peak 8287 from aliabs.peaks (2.87, 0.54, 10.83 ppm; 5.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 8289 from aliabs.peaks (2.71, 0.54, 10.83 ppm; 5.57 A): 0 out of 2 assignments used, quality = 0.00: HB3 ASP 13 - QD1 ILE 58 far 5 97 5 - 5.6-9.2 HB3 TYR 115 - QD1 ILE 58 far 0 81 0 - 10.0-11.3 Violated in 19 structures by 2.03 A. Peak 8292 from aliabs.peaks (0.93, 0.54, 10.83 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 63 + QD1 ILE 58 OK 100 100 100 100 2.3-2.7 8350=98, 2.1/8351=59...(27) QG2 VAL 63 + QD1 ILE 58 OK 73 73 100 99 3.1-3.4 2.1/8350=67, 8351=51...(26) HB2 LEU 64 - QD1 ILE 58 far 0 96 0 - 5.7-6.4 QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 6.2-6.5 QG1 VAL 53 - QD1 ILE 58 far 0 99 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 8293 from aliabs.peaks (4.57, 0.57, 16.74 ppm; 4.10 A increased from 3.86 A): 1 out of 3 assignments used, quality = 1.00: HA MET 59 + QG2 ILE 58 OK 100 100 100 100 3.8-4.0 3.0/1568=75, 8302=64...(15) HA LEU 97 - QG2 ILE 58 far 0 99 0 - 7.4-7.9 HA HIS 10 - QG2 ILE 58 far 0 90 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 8299 from aliabs.peaks (0.86, 1.91, 35.50 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 64 + HB2 MET 59 OK 100 100 100 100 3.8-6.2 ~10988=81, ~8374=59...(21) QD2 LEU 97 + HB2 MET 59 OK 93 93 100 100 3.0-4.9 11586/4.8=86, 10131=69...(17) QG2 ILE 101 + HB2 MET 59 OK 65 65 100 100 2.6-5.6 10140/3.0=52, ~9181=42...(26) QD1 ILE 101 + HB2 MET 59 OK 60 60 100 100 3.0-4.8 ~10140=73, 8319/4.8=58...(32) QG2 ILE 56 - HB2 MET 59 lone 3 71 100 5 5.4-7.0 10608/10154=2 Violated in 0 structures by 0.00 A. Peak 8300 from aliabs.peaks (0.85, 1.78, 35.50 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 97 + HB3 MET 59 OK 100 100 100 100 2.5-3.7 10131/1.8=100...(19) QD1 LEU 64 + HB3 MET 59 OK 68 93 75 97 3.9-6.1 3.2/10988=53, ~8374=36...(17) QD1 LEU 95 - HB3 MET 59 poor 16 73 100 22 4.2-5.5 9072/1.8=7, 941/11016=6...(5) Violated in 0 structures by 0.00 A. Peak 8301 from aliabs.peaks (0.87, 4.57, 54.70 ppm; 4.37 A): 3 out of 6 assignments used, quality = 0.99: QG2 ILE 101 + HA MET 59 OK 85 87 100 98 3.4-4.3 10140=80, 9186/3.7=26...(20) QD1 ILE 101 + HA MET 59 OK 81 83 100 98 3.8-4.9 3.1/10140=62...(25) QD1 LEU 97 + HA MET 59 OK 59 81 75 98 4.3-5.1 ~10131=48, 9129/4.6=38...(19) QD2 LEU 97 - HA MET 59 far 8 76 10 - 4.9-5.4 QD1 LEU 64 - HA MET 59 far 0 99 0 - 6.2-7.5 QG2 ILE 56 - HA MET 59 far 0 90 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 8302 from aliabs.peaks (0.58, 4.57, 54.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 58 + HA MET 59 OK 97 97 100 100 3.8-4.0 8293=96, 1568/3.0=84...(15) QD1 LEU 66 - HA MET 59 far 0 76 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 8304 from aliabs.peaks (0.86, 2.35, 32.00 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 97 - HB2 PRO 98 far 0 98 0 - 6.6-7.0 Violated in 20 structures by 2.46 A. Peak 8305 from aliabs.peaks (1.24, 2.35, 32.00 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.76: QG2 THR 99 + HB2 PRO 98 OK 68 68 100 99 4.1-4.5 4.0/7163=63...(11) HG12 ILE 101 + HB2 PRO 98 OK 24 97 25 100 4.8-6.0 2.1/8304=80, 1.8/9141=75...(34) HB3 LEU 97 - HB2 PRO 98 far 0 78 0 - 6.0-6.3 QG2 THR 102 - HB2 PRO 98 far 0 65 0 - 7.2-9.5 HG3 LYS 61 - HB2 PRO 98 far 0 83 0 - 7.8-10.6 HG2 LYS 61 - HB2 PRO 98 far 0 95 0 - 8.2-10.6 QG2 THR 107 - HB2 PRO 98 far 0 68 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8309 from aliabs.peaks (4.56, 3.96, 53.08 ppm; 5.00 A): 1 out of 4 assignments used, quality = 1.00: HA MET 59 + HA ALA 60 OK 100 100 100 100 4.4-4.4 4.9=100 HA LEU 97 - HA ALA 60 far 0 100 0 - 5.8-6.2 HA PRO 98 - HA ALA 60 far 0 92 0 - 7.3-8.0 HA HIS 10 - HA ALA 60 far 0 78 0 - 9.0-17.7 Violated in 0 structures by 0.00 A. Peak 8310 from aliabs.peaks (1.59, 3.96, 53.08 ppm; 6.22 A increased from 5.23 A): 3 out of 4 assignments used, quality = 1.00: HD3 LYS 61 + HA ALA 60 OK 98 99 100 99 2.5-6.1 6.2/1644=69, 3.0/8334=51...(9) HD2 LYS 61 + HA ALA 60 OK 98 99 100 99 4.0-6.1 6.2/1644=69, 3.0/8334=51...(9) HB2 LEU 97 + HA ALA 60 OK 90 90 100 100 5.6-6.4 8325/2.1=89, ~11586=85...(12) HG LEU 108 - HA ALA 60 far 0 87 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8311 from aliabs.peaks (4.54, 1.34, 16.46 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.98: HA LEU 97 + QB ALA 60 OK 90 90 100 99 2.8-3.2 3217/11586=70...(15) HA MET 59 + QB ALA 60 OK 77 81 100 95 4.0-4.1 8309/2.1=47, 8314/3.7=32...(12) HA PRO 98 - QB ALA 60 far 0 100 0 - 4.7-5.2 HA ASP 13 - QB ALA 60 far 0 85 0 - 6.1-7.6 HA HIS 14 - QB ALA 60 far 0 63 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 8313 from aliabs.peaks (3.42, 1.34, 16.46 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + QB ALA 60 OK 99 99 100 100 1.9-2.3 9145=94, 2.3/8327=79...(15) Violated in 0 structures by 0.00 A. Peak 8316 from aliabs.peaks (1.22, 3.96, 53.08 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.95: HG12 ILE 101 + HA ALA 60 OK 95 96 100 99 2.8-3.7 ~8319=66, ~10177=65...(12) QG2 THR 107 - HA ALA 60 far 0 100 0 - 6.6-7.9 HG13 ILE 58 - HA ALA 60 far 0 65 0 - 9.0-9.6 HG12 ILE 58 - HA ALA 60 far 0 81 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8317 from aliabs.peaks (0.89, 3.96, 53.08 ppm; 4.47 A increased from 3.97 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 101 + HA ALA 60 OK 99 99 100 100 3.5-4.4 8319/2.1=99, 2.1/8316=77...(12) QG2 ILE 101 + HA ALA 60 OK 99 100 100 99 3.8-4.8 3.2/8316=63, ~8319=51...(14) QD1 LEU 97 - HA ALA 60 far 0 99 0 - 5.9-6.4 QD1 LEU 64 - HA ALA 60 far 0 85 0 - 8.7-9.8 QG2 ILE 56 - HA ALA 60 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8318 from aliabs.peaks (0.58, 3.96, 53.08 ppm; 6.05 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 58 + HA ALA 60 OK 99 99 100 100 5.0-5.4 8295/1644=97...(13) Violated in 0 structures by 0.00 A. Peak 8319 from aliabs.peaks (0.89, 1.34, 16.46 ppm; 2.79 A): 1 out of 5 assignments used, quality = 0.97: QD1 ILE 101 + QB ALA 60 OK 97 99 100 98 1.9-2.4 10177=71, 9175/9145=25...(26) QD1 LEU 97 - QB ALA 60 far 0 99 0 - 3.6-4.1 QG2 ILE 101 - QB ALA 60 far 0 100 0 - 3.6-4.4 QD1 LEU 64 - QB ALA 60 far 0 85 0 - 6.1-7.0 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 8320 from aliabs.peaks (0.59, 1.34, 16.46 ppm; 5.03 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.84: QG2 ILE 58 + QB ALA 60 OK 84 85 100 99 4.7-4.8 8295/3.7=66, 8318/2.1=55...(8) QD1 LEU 66 - QB ALA 60 far 0 93 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8323 from aliabs.peaks (1.95, 3.96, 53.08 ppm; 5.71 A increased from 4.81 A): 2 out of 5 assignments used, quality = 0.99: HB2 LYS 61 + HA ALA 60 OK 97 97 100 100 5.6-5.6 3.8/1644=91, ~8312=57...(12) HB3 PRO 98 + HA ALA 60 OK 70 100 70 100 5.6-6.8 ~8327=85, ~10529=78...(16) HB3 MET 11 - HA ALA 60 far 0 87 0 - 8.3-14.1 HG2 PRO 12 - HA ALA 60 far 0 100 0 - 8.5-12.4 HG3 PRO 12 - HA ALA 60 far 0 76 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 8324 from aliabs.peaks (2.05, 3.96, 53.08 ppm; 5.18 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 98 + HA ALA 60 OK 100 100 100 100 4.2-4.9 ~9145=70, ~8313=68...(19) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 3.5-4.5 ~8327=83, ~9145=70...(20) HB3 GLN 62 - HA ALA 60 far 0 96 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 8325 from aliabs.peaks (1.61, 1.34, 16.46 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 97 + QB ALA 60 OK 100 100 100 100 3.0-3.6 3.1/11586=74...(13) HD2 LYS 61 - QB ALA 60 far 10 97 10 - 4.7-6.3 HD3 LYS 61 - QB ALA 60 far 5 97 5 - 3.8-6.3 HB3 LEU 64 - QB ALA 60 far 0 78 0 - 6.5-7.5 HG LEU 108 - QB ALA 60 far 0 100 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 8326 from aliabs.peaks (1.93, 1.34, 16.46 ppm; 4.33 A increased from 3.65 A): 2 out of 8 assignments used, quality = 0.97: HB3 PRO 98 + QB ALA 60 OK 90 90 100 100 3.4-4.4 2.3/8327=88...(8) HB2 MET 59 + QB ALA 60 OK 73 76 100 97 4.4-4.8 4.8=72, 3.0/10411=43...(8) HB2 LYS 61 - QB ALA 60 far 0 78 0 - 5.4-5.5 HG2 PRO 12 - QB ALA 60 far 0 95 0 - 6.3-11.5 HG3 PRO 12 - QB ALA 60 far 0 96 0 - 7.2-12.5 HB3 MET 11 - QB ALA 60 far 0 60 0 - 8.3-12.9 HB2 ARG 89 - QB ALA 60 far 0 100 0 - 9.7-11.5 QE MET 68 - QB ALA 60 far 0 83 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8327 from aliabs.peaks (2.03, 1.34, 16.46 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.82: HG2 PRO 98 + QB ALA 60 OK 82 85 100 97 2.3-3.1 2.3/9145=52...(15) QE MET 59 - QB ALA 60 far 0 87 0 - 4.1-5.3 HB VAL 63 - QB ALA 60 far 0 78 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 8328 from aliabs.peaks (2.38, 1.34, 16.46 ppm; 4.65 A increased from 3.72 A): 2 out of 6 assignments used, quality = 0.91: HG3 MET 59 + QB ALA 60 OK 76 78 100 97 2.2-5.0 10576=46, 3.7/10411=45...(10) HG2 MET 59 + QB ALA 60 OK 62 85 75 97 3.3-5.4 1.8/10576=47...(10) HG2 GLN 25 - QB ALA 60 far 0 99 0 - 7.1-9.7 HG3 GLN 25 - QB ALA 60 far 0 78 0 - 8.0-9.6 HG3 MET 11 - QB ALA 60 far 0 99 0 - 8.8-13.0 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8330 from aliabs.peaks (0.57, 3.60, 57.58 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA LYS 61 OK 100 100 100 100 2.3-2.7 8279=100, 8295/3.0=58...(12) QD1 ILE 58 - HA LYS 61 far 0 68 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 8331 from aliabs.peaks (0.59, 1.96, 30.20 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.73: QG2 ILE 58 + HB2 LYS 61 OK 73 73 100 100 4.0-4.4 8332/1.8=93, 8330/3.0=71...(13) Violated in 0 structures by 0.00 A. Peak 8332 from aliabs.peaks (0.55, 2.08, 30.20 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.90: QG2 ILE 58 + HB3 LYS 61 OK 90 90 100 100 4.3-4.8 8330/3.0=91, 8322/3.8=90...(11) QD1 ILE 58 - HB3 LYS 61 far 0 97 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8334 from aliabs.peaks (3.95, 1.25, 25.30 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.95: HA ALA 60 + HG3 LYS 61 OK 79 93 100 85 3.0-4.8 1644/4.9=47, 4.8/1653=24...(9) HA ALA 60 + HG2 LYS 61 OK 75 97 90 86 3.0-5.4 1644/4.9=47, 4.8/1653=24...(9) Violated in 1 structures by 0.01 A. Peak 8335 from aliabs.peaks (0.60, 2.92, 41.80 ppm; 6.80 A increased from 5.46 A): 2 out of 2 assignments used, quality = 0.83: QG2 ILE 58 + HE2 LYS 61 OK 59 60 100 99 3.5-7.1 8331/4.8=75, 8332/4.8=70...(8) QG2 ILE 58 + HE3 LYS 61 OK 58 58 100 99 3.8-6.8 8331/4.8=75, 8332/4.8=70...(8) Violated in 0 structures by 0.00 A. Peak 8336 from aliabs.peaks (0.71, 2.92, 41.80 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from aliabs.peaks (0.90, 2.26, 33.54 ppm; 5.27 A increased from 4.43 A): 5 out of 14 assignments used, quality = 1.00: QD1 ILE 101 + HG2 GLN 62 OK 89 100 100 89 4.6-5.1 10131=48, 10131/1.8=40...(8) QD1 ILE 101 + HG3 GLN 62 OK 88 100 100 89 5.1-5.8 10131=46, 10131/1.8=41...(8) QD1 LEU 97 + HG2 GLN 62 OK 54 100 100 54 4.8-5.7 11585/9852=34...(6) QD1 LEU 97 + HG3 GLN 62 OK 53 100 100 53 4.5-5.6 11585/9852=34...(6) HB2 LEU 64 + HG3 GLN 62 OK 40 83 95 51 5.5-7.2 3.1/8345=43, 1.8/10768=8...(4) QD2 LEU 29 - HG3 GLN 62 far 7 71 10 - 5.8-7.7 QG2 VAL 80 - HB3 MET 113 far 6 59 10 - 5.5-8.0 HB2 LEU 64 - HG2 GLN 62 far 0 83 0 - 5.9-6.8 QG2 ILE 56 - HG3 GLN 62 far 0 98 0 - 6.1-8.0 QG2 ILE 136 - HB3 MET 113 far 0 60 0 - 6.2-7.8 QG2 ILE 101 - HG2 GLN 62 far 0 99 0 - 6.7-7.4 QG2 ILE 56 - HG2 GLN 62 far 0 98 0 - 6.7-7.8 QD2 LEU 29 - HG2 GLN 62 far 0 71 0 - 7.2-8.0 QG2 ILE 101 - HG3 GLN 62 far 0 99 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 8345 from aliabs.peaks (0.61, 2.26, 33.54 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.73: QD1 LEU 132 + HB3 MET 113 OK 54 54 100 100 3.1-5.8 ~10301=95, ~9325=87...(23) QD2 LEU 79 + HB3 MET 113 OK 41 41 100 100 1.9-4.0 9319/3.0=80, 8725/3.0=68...(22) QD1 LEU 66 - HB3 MET 113 far 0 54 0 - 7.5-8.8 QD1 LEU 66 - HG3 GLN 62 far 0 95 0 - 8.7-10.8 QD1 LEU 66 - HG2 GLN 62 far 0 94 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 8348 from aliabs.peaks (0.56, 4.02, 62.82 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA VAL 63 OK 94 95 100 100 2.9-3.2 8281=63, 3.1/8284=51...(30) QD1 ILE 58 + HA VAL 63 OK 93 93 100 100 1.8-2.0 8284=90, 8350/3.2=55...(19) Violated in 0 structures by 0.00 A. Peak 8349 from aliabs.peaks (0.56, 2.00, 31.91 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HB VAL 63 OK 98 98 100 100 3.9-4.3 8272/2.1=72, 8281/3.0=63...(32) QD1 ILE 58 + HB VAL 63 OK 87 87 100 100 1.9-2.1 8350/2.1=93, 8351/2.1=78...(20) Violated in 0 structures by 0.00 A. Peak 8350 from aliabs.peaks (0.55, 0.93, 21.61 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.98: QD1 ILE 58 + QG1 VAL 63 OK 98 99 100 99 2.3-2.7 8292=53, 8351/2.1=52...(25) QG2 ILE 58 - QG1 VAL 63 far 0 85 0 - 3.6-3.9 QD1 LEU 42 - QG1 VAL 53 far 0 58 0 - 5.8-6.4 QD1 ILE 58 - QG1 VAL 53 far 0 55 0 - 6.4-7.5 QG2 ILE 58 - QG1 VAL 53 far 0 43 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8351 from aliabs.peaks (0.54, 0.95, 20.53 ppm; 3.43 A increased from 3.22 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 58 + QG2 VAL 63 OK 100 100 100 100 3.1-3.4 8350/2.1=74...(28) QG2 ILE 58 - QG2 VAL 63 far 0 68 0 - 4.7-4.9 QD1 LEU 42 - QG2 VAL 63 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8352 from aliabs.peaks (1.65, 0.95, 20.53 ppm; 4.14 A increased from 3.68 A): 2 out of 7 assignments used, quality = 0.80: HB3 LEU 64 + QG2 VAL 63 OK 74 76 100 98 3.6-4.1 3.0/8353=56, 3.8/1807=56...(14) HB3 LEU 26 + QG2 VAL 63 OK 25 100 25 99 4.6-5.2 3.9/8367=53...(17) HB2 LEU 95 - QG2 VAL 63 far 0 93 0 - 5.8-6.4 HB2 PRO 57 - QG2 VAL 63 far 0 99 0 - 6.0-6.3 HD2 LYS 24 - QG2 VAL 63 far 0 76 0 - 6.4-10.1 HB2 MET 68 - QG2 VAL 63 far 0 83 0 - 8.4-8.8 HB2 LYS 114 - QG2 VAL 63 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 8353 from aliabs.peaks (1.15, 0.95, 20.53 ppm; 4.37 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 64 + QG2 VAL 63 OK 97 100 100 97 3.9-4.4 3.0/8352=50, 1834=47...(9) QD1 LEU 69 - QG2 VAL 63 far 0 63 0 - 6.7-6.9 QG2 THR 92 - QG2 VAL 63 far 0 99 0 - 8.1-8.5 Violated in 1 structures by 0.00 A. Peak 8354 from aliabs.peaks (1.27, 4.02, 62.82 ppm; 4.08 A): 4 out of 12 assignments used, quality = 1.00: QG2 THR 99 + HB3 SER 100 OK 92 92 100 100 2.9-4.0 10118=100, 10160/1.8=75...(5) HG13 ILE 58 + HA VAL 63 OK 76 76 100 100 4.3-4.5 2.1/8284=88, 3.2/8281=60...(21) HG12 ILE 58 + HA VAL 63 OK 60 60 100 100 3.3-4.1 2.1/8284=88, 3.2/8281=60...(20) QG2 THR 102 + HB2 SER 103 OK 43 68 85 75 3.9-5.1 10187/3.0=49, ~10186=23...(5) QB ALA 104 - HB2 SER 103 far 0 41 0 - 5.3-5.5 QB ALA 104 - HB3 SER 100 far 0 59 0 - 5.7-6.4 HB3 LEU 97 - HB3 SER 100 far 0 90 0 - 7.3-9.5 QG2 THR 102 - HB3 SER 100 far 0 92 0 - 7.9-8.9 HG2 LYS 61 - HA VAL 63 far 0 92 0 - 9.0-10.2 HG3 LYS 61 - HA VAL 63 far 0 99 0 - 9.0-10.2 HB3 LEU 97 - HA VAL 63 far 0 99 0 - 9.5-10.8 QB ALA 104 - HA VAL 63 far 0 71 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8355 from aliabs.peaks (1.86, 4.02, 62.82 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HB2 ARG 144 - HB2 SER 103 far 0 64 0 - 8.8-19.4 HB3 LYS 93 - HB3 SER 100 far 0 55 0 - 9.4-11.4 Violated in 20 structures by 5.24 A. Peak 8356 from aliabs.peaks (1.16, 2.00, 31.91 ppm; 5.19 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.59: HG12 ILE 56 + HB VAL 63 OK 59 60 100 99 4.4-5.2 ~9866=74, ~11202=48...(12) QG2 THR 18 - HB VAL 63 far 0 68 0 - 6.0-12.2 HG LEU 64 - HB VAL 63 far 0 99 0 - 6.4-7.0 QD1 LEU 69 - HB VAL 63 far 0 78 0 - 9.5-9.8 Violated in 1 structures by 0.00 A. Peak 8358 from aliabs.peaks (3.75, 0.95, 20.53 ppm; 4.37 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 15 - QG2 VAL 63 far 15 100 15 - 4.6-8.3 HA2 GLY 15 - QG2 VAL 63 far 0 98 0 - 5.0-8.5 HA LEU 108 - QG2 VAL 63 far 0 90 0 - 8.8-9.1 Violated in 19 structures by 1.45 A. Peak 8360 from aliabs.peaks (2.39, 0.95, 20.53 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 25 + QG2 VAL 63 OK 94 96 100 98 2.3-3.6 2.9/9867=45, 2.9/9830=39...(28) HG2 GLN 25 + QG2 VAL 63 OK 83 89 95 98 1.9-4.0 2.9/9867=45, 2.9/9830=39...(29) HG2 MET 59 - QG2 VAL 63 far 0 98 0 - 5.1-7.7 HG3 MET 59 - QG2 VAL 63 far 0 96 0 - 5.5-8.1 HG3 MET 11 - QG2 VAL 63 far 0 90 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 8361 from aliabs.peaks (2.37, 0.93, 21.61 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 25 + QG1 VAL 63 OK 100 100 100 100 1.8-3.3 2.9/9873=59, 8360/2.1=39...(25) HG3 GLN 25 + QG1 VAL 63 OK 65 65 100 100 2.0-3.3 2.9/9873=59, 2.9/9872=39...(24) HG2 MET 46 - QG1 VAL 53 far 0 32 0 - 5.1-5.7 HG2 MET 59 - QG1 VAL 63 far 0 73 0 - 6.1-8.6 HG3 MET 59 - QG1 VAL 63 far 0 65 0 - 6.4-8.8 HB2 GLN 47 - QG1 VAL 53 far 0 47 0 - 6.6-7.3 HG3 MET 11 - QG1 VAL 63 far 0 100 0 - 7.2-15.0 HG2 GLN 25 - QG1 VAL 53 far 0 58 0 - 8.9-10.5 HG3 GLN 25 - QG1 VAL 53 far 0 31 0 - 9.1-10.5 HG2 MET 59 - QG1 VAL 53 far 0 35 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 8362 from aliabs.peaks (4.43, 0.95, 20.53 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 58 + QG2 VAL 63 OK 100 100 100 100 4.0-4.3 8363/2.1=79...(20) HA PRO 57 - QG2 VAL 63 far 0 90 0 - 5.9-6.3 HB THR 18 - QG2 VAL 63 far 0 100 0 - 8.3-13.0 HA ASP 40 - QG2 VAL 63 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8363 from aliabs.peaks (4.42, 2.00, 31.91 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.85: HA ILE 58 + HB VAL 63 OK 85 85 100 100 3.7-3.9 11303/2.1=57...(17) HA PRO 57 - HB VAL 63 far 0 100 0 - 6.4-6.8 HB THR 18 - HB VAL 63 far 0 85 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 8364 from aliabs.peaks (4.44, 4.02, 62.82 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 58 + HA VAL 63 OK 100 100 100 100 1.8-2.0 10955=98, 1586/8284=53...(18) HA PRO 57 - HA VAL 63 far 0 78 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 8367 from aliabs.peaks (7.82, 0.95, 20.53 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 8368 from aliabs.peaks (2.07, 1.63, 42.22 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.47: HB2 LEU 26 + HB3 LEU 26 OK 47 47 100 100 1.8-1.8 1.8=100 HA ARG 35 - HB3 LEU 26 far 0 56 0 - 6.5-8.1 HB3 GLN 62 - HB3 LEU 64 far 0 100 0 - 7.7-8.1 HB2 LEU 26 - HB3 LEU 64 far 0 92 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 8369 from aliabs.peaks (3.72, 0.65, 25.42 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 108 + QD2 LEU 64 OK 95 96 100 99 2.8-3.3 10224/10624=54, 11017=48...(14) HA THR 107 - QD2 LEU 64 far 0 97 0 - 5.6-6.2 HA ILE 91 - QD2 LEU 64 far 0 97 0 - 8.4-8.8 HA2 GLY 15 - QD2 LEU 64 far 0 85 0 - 8.7-12.5 HA3 GLY 15 - QD2 LEU 64 far 0 63 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8370 from aliabs.peaks (3.39, 0.65, 25.42 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.73: HD3 PRO 57 + QD2 LEU 64 OK 73 73 100 100 3.6-4.2 2.3/9879=93...(30) HB3 TYR 112 - QD2 LEU 64 far 9 90 10 - 4.8-5.8 HD2 PRO 98 - QD2 LEU 64 far 0 57 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 8372 from aliabs.peaks (2.78, 0.65, 25.42 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 111 + QD2 LEU 64 OK 100 100 100 100 2.7-4.3 1.8/8373=83...(17) HE2 LYS 114 - QD2 LEU 64 far 0 83 0 - 5.6-9.2 HB3 TYR 119 - QD2 LEU 64 far 0 100 0 - 9.8-11.0 Violated in 2 structures by 0.01 A. Peak 8373 from aliabs.peaks (2.14, 0.65, 25.42 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.88: HG2 GLN 111 + QD2 LEU 64 OK 88 89 100 99 2.3-3.8 1.8/8372=65...(18) HB VAL 73 - QD2 LEU 64 far 0 73 0 - 7.9-8.3 HB VAL 53 - QD2 LEU 64 far 0 92 0 - 7.9-9.7 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 8.4-9.4 Violated in 3 structures by 0.01 A. Peak 8374 from aliabs.peaks (2.40, 0.65, 25.42 ppm; 5.09 A increased from 4.07 A): 2 out of 6 assignments used, quality = 1.00: HG2 MET 59 + QD2 LEU 64 OK 100 100 100 100 3.4-5.0 3.4/11013=81, 10415=53...(29) HG3 MET 59 + QD2 LEU 64 OK 65 100 65 100 4.2-6.0 3.4/11013=81...(29) HB ILE 91 - QD2 LEU 64 far 0 99 0 - 6.6-7.0 QE MET 46 - QD2 LEU 64 far 0 76 0 - 6.7-7.7 HG2 GLN 25 - QD2 LEU 64 far 0 65 0 - 7.7-9.0 HG3 GLN 25 - QD2 LEU 64 far 0 100 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 8376 from aliabs.peaks (3.69, 0.87, 22.38 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.41: HA THR 92 + QD2 LEU 97 OK 41 41 100 100 3.7-4.0 9116/2.1=63, ~9113=44...(43) HA THR 92 - QD1 LEU 64 poor 16 71 100 22 4.5-4.8 9067/941=7, 2997/1852=6...(6) HA ILE 91 - QD1 LEU 64 far 0 76 0 - 6.6-6.9 HA THR 107 - QD1 LEU 64 far 0 78 0 - 6.9-8.0 HA ILE 91 - QD2 LEU 97 far 0 44 0 - 7.3-7.7 HA THR 107 - QD2 LEU 97 far 0 46 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 8378 from aliabs.peaks (2.39, 0.87, 22.38 ppm; 3.53 A): 2 out of 11 assignments used, quality = 0.67: HG2 MET 59 + QD2 LEU 97 OK 42 67 65 97 2.9-5.0 3.0/10131=40...(27) HG3 MET 59 + QD2 LEU 97 OK 42 66 65 97 2.4-5.4 3.0/10131=40...(27) HG3 MET 59 - QD1 LEU 64 far 5 99 5 - 3.9-6.4 HG2 MET 59 - QD1 LEU 64 far 0 100 0 - 4.2-5.7 HB ILE 91 - QD1 LEU 64 far 0 97 0 - 5.4-5.6 HG2 GLN 25 - QD2 LEU 97 far 0 44 0 - 5.8-7.1 HG3 GLN 25 - QD2 LEU 97 far 0 66 0 - 6.0-7.2 HG3 GLN 25 - QD1 LEU 64 far 0 99 0 - 6.4-7.9 HG2 GLN 25 - QD1 LEU 64 far 0 76 0 - 6.5-7.5 HB ILE 91 - QD2 LEU 97 far 0 62 0 - 6.6-7.0 QE MET 46 - QD1 LEU 64 far 0 65 0 - 8.0-8.9 Violated in 6 structures by 0.24 A. Peak 8381 from aliabs.peaks (0.96, 2.48, 38.87 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 29 + HB2 ASP 65 OK 95 95 100 100 1.8-3.4 8065=91, 2.1/8066=75...(17) QG2 VAL 63 - HB2 ASP 65 far 10 97 10 - 4.5-5.9 HG3 ARG 35 - HB2 ASP 65 far 0 100 0 - 5.7-10.6 QG2 ILE 91 - HB2 ASP 65 far 0 83 0 - 5.8-7.3 HB2 LEU 39 - HB2 ASP 65 far 0 92 0 - 8.3-9.9 QG1 VAL 53 - HB2 ASP 65 far 0 60 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 8382 from aliabs.peaks (0.80, 2.48, 38.87 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 95 + HB2 ASP 65 OK 100 100 100 100 2.3-3.9 8730/1.8=93...(15) QD2 LEU 72 - HB2 ASP 65 far 0 99 0 - 5.6-7.3 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 7.4-9.1 QD1 LEU 72 - HB2 ASP 65 far 0 60 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 8383 from aliabs.peaks (0.94, 3.04, 38.87 ppm; 4.53 A): 1 out of 19 assignments used, quality = 0.85: QD2 LEU 29 + HB3 ASP 65 OK 85 85 100 100 2.0-4.0 8068=77, 8066/1.8=72...(24) QD2 LEU 29 - HB2 PHE 67 poor 11 30 35 - 4.9-5.6 HG3 ARG 35 - HB2 PHE 67 poor 10 28 35 - 3.0-6.3 QG2 VAL 63 - HB3 ASP 65 far 5 96 5 - 5.1-5.7 HG3 ARG 35 - HB3 ASP 65 far 0 81 0 - 5.3-10.6 QG2 ILE 91 - HB3 ASP 65 far 0 100 0 - 5.4-7.3 QD2 LEU 29 - HB2 TYR 27 far 0 45 0 - 5.7-6.2 HG3 ARG 35 - HB2 TYR 27 far 0 42 0 - 6.0-8.4 HB2 LEU 64 - HB3 ASP 65 far 0 73 0 - 6.1-7.2 QG1 VAL 63 - HB3 ASP 65 far 0 97 0 - 6.5-7.2 QG1 VAL 63 - HB2 TYR 27 far 0 56 0 - 7.1-8.0 QG2 VAL 63 - HB2 TYR 27 far 0 55 0 - 7.1-8.0 QG2 VAL 63 - HB2 PHE 67 far 0 36 0 - 7.4-8.0 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 8.2-10.5 QG2 ILE 91 - HB2 PHE 67 far 0 41 0 - 8.7-9.0 QG1 VAL 53 - HB2 PHE 67 far 0 40 0 - 8.8-9.4 QG1 VAL 63 - HB2 PHE 67 far 0 37 0 - 9.3-10.0 QG1 VAL 53 - HB3 ASP 65 far 0 99 0 - 9.4-10.5 QG1 VAL 53 - HB2 TYR 27 far 0 59 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 8384 from aliabs.peaks (0.80, 3.04, 38.87 ppm; 4.70 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.9-4.0 8730=87, 8382/1.8=87...(20) QD2 LEU 72 - HB3 ASP 65 far 0 100 0 - 5.7-6.9 QD2 LEU 95 - HB2 PHE 67 far 0 41 0 - 6.8-7.0 QG2 VAL 73 - HB3 ASP 65 far 0 76 0 - 7.3-9.0 QD2 LEU 72 - HB2 PHE 67 far 0 40 0 - 8.0-8.4 QD1 LEU 72 - HB3 ASP 65 far 0 68 0 - 8.2-9.5 QG2 THR 74 - HB2 PHE 67 far 0 41 0 - 9.0-9.3 QG2 VAL 73 - HB2 PHE 67 far 0 26 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8385 from aliabs.peaks (1.73, 4.36, 52.38 ppm; 5.74 A increased from 5.40 A): 1 out of 2 assignments used, quality = 0.63: HB3 LEU 95 + HA ASP 65 OK 63 63 100 100 5.5-5.8 ~9931=57, ~9853=57...(16) HG LEU 95 - HA ASP 65 far 0 63 0 - 7.0-7.2 Violated in 2 structures by 0.01 A. Peak 8386 from aliabs.peaks (1.16, 4.36, 52.38 ppm; 4.43 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.94: HG LEU 64 + HA ASP 65 OK 94 95 100 99 4.1-4.3 9852/3.0=54...(12) QD1 LEU 69 - HA ASP 65 far 0 89 0 - 5.4-5.9 HG12 ILE 56 - HA ASP 65 far 0 73 0 - 6.1-8.7 QG2 THR 92 - HA ASP 65 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8387 from aliabs.peaks (0.97, 4.36, 52.38 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HA ASP 65 OK 100 100 100 100 1.8-2.2 8062=100, 8065/3.0=60...(22) QG2 VAL 63 + HA ASP 65 OK 65 81 100 81 3.5-3.6 11453/3.0=29...(10) HG3 ARG 35 - HA ASP 65 far 0 96 0 - 6.6-10.1 HB2 LEU 39 - HA ASP 65 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 8388 from aliabs.peaks (0.69, 4.36, 52.38 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 66 + HA ASP 65 OK 100 100 100 100 3.3-5.7 1914/6634=89...(9) QD2 LEU 39 + HA ASP 65 OK 99 100 100 100 4.3-4.8 8121/10818=82...(10) HB3 LEU 116 - HA ASP 65 far 0 85 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8390 from aliabs.peaks (1.01, 3.84, 56.99 ppm; 3.75 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 69 + HA LEU 66 OK 99 99 100 100 2.4-2.9 8462=78, 10624/11154=51...(12) QD1 LEU 116 + HA LEU 66 OK 99 99 100 100 1.9-3.3 9372=73, 9393/1907=59...(23) QD2 LEU 116 + HA LEU 66 OK 82 83 100 99 3.4-4.1 2.1/9372=60...(22) QG2 VAL 53 - HA LEU 66 far 0 93 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 8391 from aliabs.peaks (0.99, 1.58, 43.18 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB2 LEU 66 OK 96 96 100 100 3.5-4.9 2.1/11090=99...(30) HB2 LEU 39 + HB2 LEU 66 OK 93 93 100 100 4.2-5.9 3.2/11496=97, ~11497=85...(34) QD1 LEU 29 + HB2 LEU 66 OK 90 90 100 100 3.1-3.9 11442/3.9=99...(8) QD2 LEU 69 + HB2 LEU 66 OK 68 68 100 100 5.0-5.4 ~8465=82, ~1881=73...(20) QG2 THR 51 - HB2 LEU 66 far 0 71 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8392 from aliabs.peaks (0.98, 1.47, 43.18 ppm; 5.27 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 29 + HB3 LEU 66 OK 97 100 100 97 4.2-5.1 8070/3.9=71, 8061/3.0=40...(10) HB2 LEU 39 + HB3 LEU 66 OK 65 100 65 100 5.2-6.9 3.2/11497=68, ~11496=64...(36) QD1 LEU 116 + HB3 LEU 66 OK 60 60 100 100 2.0-3.5 ~11090=77, ~11089=54...(32) QG2 VAL 63 - HB3 LEU 66 far 0 76 0 - 6.2-6.9 HG3 ARG 35 - HB3 LEU 66 far 0 93 0 - 8.0-11.4 QG2 THR 51 - HB3 LEU 66 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 8393 from aliabs.peaks (7.51, 3.84, 56.99 ppm; 6.31 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + HA LEU 66 OK 99 99 100 100 4.0-4.3 6703/1879=91...(14) Violated in 0 structures by 0.00 A. Peak 8396 from aliabs.peaks (6.27, 4.20, 58.65 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.78: QE PHE 38 + HA PHE 67 OK 78 78 100 99 2.0-2.3 2.2/9868=82, 8397/2.8=53...(14) Violated in 0 structures by 0.00 A. Peak 8400 from aliabs.peaks (4.33, 0.69, 24.82 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.91: HA ILE 56 + QD2 LEU 66 OK 91 92 100 99 3.6-4.7 3.2/9901=81, 3.8/8402=59...(13) HA TYR 70 - QD2 LEU 66 far 0 87 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 8402 from aliabs.peaks (3.34, 0.69, 24.82 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.76: HD2 PRO 57 + QD2 LEU 66 OK 76 76 100 100 2.5-4.5 4.2/9901=64, 3.8/8400=56...(17) HB3 PHE 38 - QD2 LEU 66 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8403 from aliabs.peaks (2.98, 0.69, 24.82 ppm; 5.03 A): 0 out of 1 assignment used, quality = 0.00: HB3 TYR 27 - QD2 LEU 66 far 0 92 0 - 9.4-10.8 Violated in 20 structures by 5.29 A. Peak 8404 from aliabs.peaks (2.70, 0.69, 24.82 ppm; 5.56 A): 2 out of 5 assignments used, quality = 0.95: HB3 TYR 115 + QD2 LEU 66 OK 93 93 100 100 2.4-4.5 9897/2.1=97, 1.8/8403=95...(27) HB2 PHE 43 + QD2 LEU 66 OK 21 87 25 97 5.9-8.0 4.5/8394=71, 5.8/8395=55...(7) HB3 TYR 70 - QD2 LEU 66 poor 15 73 20 - 6.1-7.2 HB3 MET 46 - QD2 LEU 66 far 12 83 15 - 5.8-9.3 HB3 GLU 120 - QD2 LEU 66 far 0 81 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 8405 from aliabs.peaks (0.35, 0.69, 24.82 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 66 OK 100 100 100 100 1.9-4.2 8405=100, 9859/2.1=66...(19) QD1 ILE 91 - QD2 LEU 66 far 0 100 0 - 9.3-10.4 Violated in 3 structures by 0.04 A. Peak 8412 from aliabs.peaks (1.02, 4.20, 58.65 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 116 + HA PHE 67 OK 92 95 100 97 3.6-4.3 9403/6700=48...(15) QD1 LEU 116 + HA PHE 67 OK 91 92 100 99 3.6-4.3 6709/6700=71...(16) QD2 LEU 69 - HA PHE 67 far 0 100 0 - 6.3-6.5 QG2 VAL 53 - HA PHE 67 far 0 99 0 - 8.4-9.6 QD2 LEU 69 - HA LYS 93 far 0 57 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 8413 from aliabs.peaks (0.72, 4.20, 58.65 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.76: QD2 LEU 39 + HA PHE 67 OK 76 76 100 100 2.1-2.5 6652/2.8=72, 8128=56...(27) QD2 LEU 87 - HA LYS 93 far 0 55 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 8414 from aliabs.peaks (6.82, 1.91, 15.03 ppm; 5.67 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 67 + QE MET 68 OK 93 93 100 100 3.8-4.1 8524/8426=90...(16) H LYS 76 - QE MET 68 far 0 100 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 8415 from aliabs.peaks (6.82, 2.54, 31.81 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.93: QD PHE 67 + HG3 MET 68 OK 93 93 100 100 3.8-5.1 8414/1996=85...(14) Violated in 0 structures by 0.00 A. Peak 8417 from aliabs.peaks (6.84, 2.43, 31.81 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 67 + HG2 MET 68 OK 98 98 100 100 2.1-3.6 8415/1.8=86, 8414/3.3=79...(15) QD PHE 67 - HB3 PRO 33 far 0 97 0 - 9.3-9.6 HZ PHE 23 - HG2 MET 11 far 0 60 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 8420 from aliabs.peaks (4.27, 1.91, 15.03 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 95 + QE MET 68 OK 100 100 100 100 3.6-4.2 10942/3.3=97...(10) HB THR 92 - QE MET 68 far 0 76 0 - 7.7-8.1 HA ARG 89 - QE MET 68 far 0 60 0 - 9.3-9.8 HB THR 99 - QE MET 68 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 8421 from aliabs.peaks (3.97, 1.91, 15.03 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.98: HA3 GLY 94 + QE MET 68 OK 96 96 100 100 1.9-2.3 9258/9943=90...(11) HA LEU 29 + QE MET 68 OK 57 73 100 77 6.7-7.4 10847/3.3=58, ~6120=22...(4) HA GLU 75 - QE MET 68 far 0 97 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 8422 from aliabs.peaks (2.96, 1.91, 15.03 ppm; 5.17 A increased from 4.87 A): 2 out of 5 assignments used, quality = 0.97: HA VAL 71 + QE MET 68 OK 90 90 100 100 4.7-5.1 3.2/8425=97, 3.2/8426=92...(14) HB3 PHE 67 + QE MET 68 OK 72 96 75 100 5.4-5.9 2.6/8414=89...(13) HB2 ASP 30 - QE MET 68 poor 20 99 20 - 5.5-6.3 HE3 LYS 93 - QE MET 68 far 0 73 0 - 7.8-10.0 HE2 LYS 93 - QE MET 68 far 0 93 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 8423 from aliabs.peaks (1.17, 1.91, 15.03 ppm; 5.09 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 69 + QE MET 68 OK 95 96 100 100 4.7-4.8 6694/1998=66...(21) HB2 LEU 72 + QE MET 68 OK 93 93 100 100 4.6-4.8 3.1/9943=86, 3.4/8454=85...(13) QG2 THR 92 - QE MET 68 far 0 97 0 - 6.8-7.1 HG2 LYS 76 - QE MET 68 far 0 100 0 - 7.0-7.4 QD1 LEU 26 - QE MET 68 far 0 60 0 - 8.2-8.7 HG LEU 64 - QE MET 68 far 0 87 0 - 8.5-8.8 HB3 LEU 108 - QE MET 68 far 0 73 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 8424 from aliabs.peaks (0.77, 1.91, 15.03 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.94: QD2 LEU 72 + QE MET 68 OK 80 89 100 91 1.6-1.7 2.1/9943=35, 9949=25...(18) QD2 LEU 95 + QE MET 68 OK 68 76 100 90 2.5-2.7 8427/1996=36...(25) QD1 LEU 72 - QE MET 68 far 0 100 0 - 3.5-3.6 QG2 VAL 73 - QE MET 68 far 0 100 0 - 5.7-6.0 QD2 LEU 108 - QE MET 68 far 0 92 0 - 6.4-7.7 QG2 THR 74 - QE MET 68 far 0 68 0 - 6.8-7.2 QD1 LEU 108 - QE MET 68 far 0 98 0 - 7.1-7.5 QD1 LEU 79 - QE MET 68 far 0 71 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8425 from aliabs.peaks (0.59, 1.91, 15.03 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 71 + QE MET 68 OK 99 99 100 100 2.5-2.9 8514=78, 2.1/8426=64...(19) QD1 LEU 66 - QE MET 68 far 0 92 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 8426 from aliabs.peaks (0.24, 1.91, 15.03 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QE MET 68 OK 100 100 100 100 3.0-3.3 8520=99, 2.1/8425=89...(17) Violated in 0 structures by 0.00 A. Peak 8427 from aliabs.peaks (0.77, 2.54, 31.81 ppm; 3.18 A increased from 3.00 A): 1 out of 6 assignments used, quality = 0.65: QD2 LEU 95 + HG3 MET 68 OK 65 68 100 95 2.9-3.1 8428/1.8=46, 10095=35...(21) QD2 LEU 72 - HG3 MET 68 far 0 83 0 - 4.2-4.5 QD1 LEU 72 - HG3 MET 68 far 0 100 0 - 6.8-7.1 QD2 LEU 108 - HG3 MET 68 far 0 96 0 - 7.3-8.7 QG2 VAL 73 - HG3 MET 68 far 0 100 0 - 8.2-8.5 QD1 LEU 108 - HG3 MET 68 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8428 from aliabs.peaks (0.78, 2.43, 31.81 ppm; 3.91 A increased from 3.30 A): 1 out of 7 assignments used, quality = 0.92: QD2 LEU 95 + HG2 MET 68 OK 92 92 100 100 3.7-3.8 8427/1.8=89, 9076=87...(25) QD2 LEU 72 - HG2 MET 68 far 0 98 0 - 4.9-5.0 QD1 LEU 72 - HG2 MET 68 far 0 96 0 - 7.4-7.6 QD2 LEU 108 - HG2 MET 68 far 0 76 0 - 7.9-9.4 QG2 VAL 73 - HG2 MET 68 far 0 98 0 - 8.3-8.6 QD1 LEU 108 - HG2 MET 68 far 0 89 0 - 9.4-10.1 QG2 THR 74 - HG2 MET 68 far 0 87 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8429 from aliabs.peaks (0.78, 1.82, 30.27 ppm; 3.97 A): 3 out of 14 assignments used, quality = 1.00: QD2 LEU 95 + HB3 MET 68 OK 92 92 100 100 1.8-1.9 8427/2.9=72, 8428/2.9=61...(22) QD2 LEU 72 + HB3 MET 68 OK 87 98 100 89 4.2-4.5 8430/1.8=38, 9953/2.9=37...(11) QG1 VAL 80 + HB VAL 80 OK 58 58 100 100 2.1-2.1 2.1=100 QD1 ILE 136 - HB VAL 80 far 0 88 0 - 5.8-6.1 QD1 LEU 79 - HB VAL 80 far 0 75 0 - 5.8-6.1 QD2 LEU 108 - HB3 MET 68 far 0 76 0 - 6.0-7.4 QG2 VAL 73 - HB3 MET 68 far 0 98 0 - 6.6-6.9 QD1 LEU 72 - HB3 MET 68 far 0 96 0 - 6.8-7.1 QD2 LEU 126 - HB VAL 80 far 0 58 0 - 7.1-7.7 QD1 LEU 108 - HB3 MET 68 far 0 89 0 - 7.4-8.1 QG2 THR 74 - HB VAL 80 far 0 73 0 - 8.1-8.4 QG2 VAL 73 - HB VAL 80 far 0 86 0 - 8.1-8.3 QG2 THR 74 - HB3 MET 68 far 0 87 0 - 8.9-9.2 QD1 ILE 136 - HB2 ARG 141 far 0 98 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8430 from aliabs.peaks (0.79, 1.67, 30.27 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 95 + HB2 MET 68 OK 99 99 100 100 1.7-1.8 8427/2.9=56, 9076/2.9=46...(24) QD2 LEU 72 + HB2 MET 68 OK 80 100 100 80 2.7-3.1 8424/1965=29...(10) QD1 LEU 72 - HB2 MET 68 far 0 81 0 - 5.4-5.7 QG2 VAL 73 - HB2 MET 68 far 0 87 0 - 6.2-6.5 QD1 LEU 108 - HB2 MET 68 far 0 68 0 - 7.2-7.8 QG2 THR 74 - HB2 MET 68 far 0 98 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8433 from aliabs.peaks (0.22, 2.43, 31.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.68: QG2 VAL 71 + HG2 MET 68 OK 68 68 100 100 4.4-4.6 2.1/9913=96, ~8425=94...(18) Violated in 0 structures by 0.00 A. Peak 8434 from aliabs.peaks (0.60, 2.54, 31.81 ppm; 4.61 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 71 - HG3 MET 68 far 0 100 0 - 5.8-6.2 QD1 LEU 66 - HG3 MET 68 far 0 100 0 - 8.2-8.5 Violated in 20 structures by 1.27 A. Peak 8435 from aliabs.peaks (0.23, 2.54, 31.81 ppm; 5.81 A increased from 5.16 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 71 + HG3 MET 68 OK 93 93 100 100 5.3-5.5 8426/1996=97...(18) Violated in 0 structures by 0.00 A. Peak 8436 from aliabs.peaks (0.88, 3.86, 55.29 ppm; 4.18 A): 3 out of 8 assignments used, quality = 0.94: QG2 ILE 101 + HA ALA 104 OK 65 65 100 100 2.0-2.5 10133/2.1=92, 9169=86...(25) QD1 ILE 101 + HA ALA 104 OK 63 63 100 100 2.8-3.9 3.1/9169=65...(23) QD1 LEU 97 + HA ALA 104 OK 56 62 95 95 3.6-4.9 9130/10084=53...(13) QD1 LEU 64 - HA MET 68 far 0 89 0 - 6.1-6.7 QD1 LEU 64 - HA ALA 104 far 0 54 0 - 6.6-7.5 QD1 LEU 97 - HA MET 68 far 0 97 0 - 8.3-8.9 QG2 ILE 56 - HA ALA 104 far 0 66 0 - 9.8-10.8 QG2 ILE 56 - HA MET 68 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8437 from aliabs.peaks (0.78, 3.86, 55.29 ppm; 3.82 A): 4 out of 12 assignments used, quality = 1.00: QD2 LEU 72 + HA MET 68 OK 93 95 100 99 3.3-3.7 8516/8506=48...(15) QD2 LEU 95 + HA MET 68 OK 84 85 100 99 3.7-3.8 8427/3.7=56, 8466/3.6=50...(24) QD1 LEU 108 + HA ALA 104 OK 56 59 95 100 3.6-4.6 9196/2.1=79, 2150=40...(14) QD2 LEU 108 + HA ALA 104 OK 25 50 50 99 2.6-4.6 ~9196=49, ~9196=49...(13) QD1 LEU 72 - HA MET 68 far 0 99 0 - 5.8-6.1 QG2 VAL 73 - HA MET 68 far 0 100 0 - 6.6-6.7 QG2 THR 74 - HA MET 68 far 0 78 0 - 7.4-7.5 QD2 LEU 108 - HA MET 68 far 0 85 0 - 7.7-9.4 QD2 LEU 95 - HA ALA 104 far 0 50 0 - 8.4-9.3 QD1 LEU 108 - HA MET 68 far 0 95 0 - 8.8-9.4 QG2 VAL 73 - HA ALA 104 far 0 66 0 - 9.1-9.7 QD1 LEU 79 - HA ALA 104 far 0 47 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 8438 from aliabs.peaks (0.59, 3.86, 55.29 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.7-3.8 2.1/8506=89, 2.1/2085=79...(15) QD1 LEU 66 - HA MET 68 far 0 90 0 - 7.4-7.7 QG2 ILE 58 - HA ALA 104 far 0 54 0 - 9.0-9.6 QD1 LEU 66 - HA ALA 104 far 0 55 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8439 from aliabs.peaks (0.23, 3.86, 55.29 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 71 + HA MET 68 OK 92 92 100 100 2.4-2.6 8506=87, 2.1/2085=71...(16) Violated in 0 structures by 0.00 A. Peak 8444 from aliabs.peaks (2.99, 3.86, 55.29 ppm; 5.50 A increased from 5.18 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 71 + HA MET 68 OK 97 97 100 100 5.1-5.2 3.2/8506=98, 2.9/6719=96...(9) HB2 ASP 30 - HA MET 68 far 0 87 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8445 from aliabs.peaks (3.03, 2.54, 31.81 ppm; 6.08 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASP 65 + HG3 MET 68 OK 99 99 100 100 3.1-4.1 11480/2.9=92...(17) HB2 PHE 67 - HG3 MET 68 far 0 98 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 8446 from aliabs.peaks (3.06, 2.43, 31.81 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.94: HB3 ASP 65 + HG2 MET 68 OK 80 81 100 99 2.6-4.3 11480/2.9=48, ~11481=43...(18) HB3 ASP 30 + HG2 MET 68 OK 71 97 100 73 3.3-4.3 8450/3.3=46, 1.8/8447=20...(8) HB2 HIS 10 - HG2 MET 11 far 4 73 5 - 3.8-7.8 HB3 HIS 10 - HG2 MET 11 far 0 65 0 - 5.5-7.9 HE2 LYS 34 - HB3 PRO 33 far 0 98 0 - 5.9-7.3 HE3 LYS 34 - HB3 PRO 33 far 0 99 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 8447 from aliabs.peaks (2.94, 2.43, 31.81 ppm; 5.27 A): 2 out of 6 assignments used, quality = 0.99: HB3 PHE 67 + HG2 MET 68 OK 97 97 100 100 3.4-3.9 2.6/8417=90...(17) HB2 ASP 30 + HG2 MET 68 OK 49 57 95 90 5.0-5.9 ~8450=50, 1.8/8446=45...(9) HE2 LYS 61 - HG2 MET 11 far 3 58 5 - 4.7-9.7 HB3 HIS 14 - HG2 MET 11 far 0 71 0 - 6.9-10.9 HB3 TYR 27 - HB3 PRO 33 far 0 64 0 - 9.2-13.1 HB2 ASP 30 - HB3 PRO 33 far 0 56 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 8450 from aliabs.peaks (3.07, 1.91, 15.03 ppm; 5.16 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.68: HB3 ASP 30 + QE MET 68 OK 68 100 100 68 4.4-5.1 8446/3.3=33, 2749=30...(6) HE3 LYS 34 - QE MET 68 far 0 93 0 - 8.8-11.4 HE2 LYS 34 - QE MET 68 far 0 87 0 - 9.1-10.8 HB3 TRP 88 - QE MET 68 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 8451 from aliabs.peaks (3.68, 1.91, 15.03 ppm; 5.59 A): 2 out of 2 assignments used, quality = 0.90: HA2 GLY 94 + QE MET 68 OK 70 71 100 99 2.8-3.3 9061/8420=65...(10) HA THR 92 + QE MET 68 OK 67 95 85 84 6.0-6.3 9003/9060=40...(7) Violated in 0 structures by 0.00 A. Peak 8454 from aliabs.peaks (8.57, 1.91, 15.03 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.71: H LEU 72 + QE MET 68 OK 71 71 100 100 2.9-3.2 4.2/8425=84, 4.3/8426=75...(15) Violated in 0 structures by 0.00 A. Peak 8455 from aliabs.peaks (8.30, 1.91, 15.03 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: H VAL 71 + QE MET 68 OK 81 81 100 100 3.8-4.2 4.0/8425=100...(15) H LEU 39 - QE MET 68 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8457 from aliabs.peaks (6.93, 1.18, 23.77 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 112 + QD1 LEU 69 OK 100 100 100 100 3.5-3.6 8459/2.1=74...(18) QD PHE 23 - QD1 LEU 26 poor 20 49 40 - 3.8-4.9 QD TYR 112 - QD1 LEU 26 far 0 58 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 8458 from aliabs.peaks (6.53, 1.18, 23.77 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 88 + QD1 LEU 69 OK 98 100 100 98 2.5-3.0 8555/8595=61...(12) Violated in 0 structures by 0.00 A. Peak 8459 from aliabs.peaks (6.94, 1.02, 26.03 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 112 + QD2 LEU 69 OK 98 99 100 99 1.9-2.8 8457/2.1=78, 4709/2.1=52...(15) QD PHE 23 - QD2 LEU 69 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8461 from aliabs.peaks (3.19, 1.18, 23.77 ppm; 5.36 A): 2 out of 8 assignments used, quality = 0.98: HA VAL 73 + QD1 LEU 69 OK 96 96 100 100 5.5-5.7 3.2/8595=96, 3.0/9922=80...(19) HA LEU 39 + QD1 LEU 26 OK 48 52 100 92 4.0-4.9 3.8/8112=61...(11) HD3 ARG 55 - QD1 LEU 26 far 0 55 0 - 7.9-10.8 HG3 MET 46 - QD1 LEU 26 far 0 32 0 - 7.9-8.5 HB2 TRP 17 - QD1 LEU 26 far 0 31 0 - 8.2-15.3 HD2 ARG 55 - QD1 LEU 26 far 0 50 0 - 8.2-11.2 HB3 TYR 117 - QD1 LEU 69 far 0 65 0 - 9.4-10.0 HA LEU 39 - QD1 LEU 69 far 0 97 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8462 from aliabs.peaks (3.83, 1.02, 26.03 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.95: HA LEU 66 + QD2 LEU 69 OK 95 96 100 100 2.4-2.9 4.0/8478=62, 8465/2.1=61...(12) HA THR 110 - QD2 LEU 69 far 0 98 0 - 6.7-7.4 HA ALA 104 - QD2 LEU 69 far 0 83 0 - 7.2-7.7 HD2 PRO 118 - QD2 LEU 69 far 0 60 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8463 from aliabs.peaks (3.23, 1.02, 26.03 ppm; 5.54 A): 1 out of 4 assignments used, quality = 0.68: HB2 TYR 112 + QD2 LEU 69 OK 68 68 100 100 1.7-2.2 2.7/8459=98, 4.0/9297=81...(19) HA VAL 73 - QD2 LEU 69 far 0 65 0 - 6.7-7.0 HB3 TYR 117 - QD2 LEU 69 far 0 96 0 - 7.3-7.8 HA LEU 39 - QD2 LEU 69 far 0 63 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8464 from aliabs.peaks (3.37, 1.02, 26.03 ppm; 6.02 A increased from 5.35 A): 2 out of 2 assignments used, quality = 0.85: HD3 PRO 57 + QD2 LEU 69 OK 69 100 100 69 6.3-6.5 8370/8478=49...(3) HD2 PRO 57 + QD2 LEU 69 OK 53 99 100 53 5.6-6.0 8521/8478=36...(3) Violated in 0 structures by 0.00 A. Peak 8465 from aliabs.peaks (3.82, 1.18, 23.77 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.93: HA LEU 66 + QD1 LEU 69 OK 88 89 100 100 4.0-4.3 8462/2.1=75, 1881/3.2=50...(14) HA LEU 66 + QD1 LEU 26 OK 43 45 95 100 4.3-5.0 10563/2.1=54...(16) HA ALA 104 - QD1 LEU 69 far 0 71 0 - 6.9-7.4 HA THR 110 - QD1 LEU 69 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 8468 from aliabs.peaks (0.78, 4.01, 58.18 ppm; 3.43 A): 2 out of 12 assignments used, quality = 1.00: QG2 VAL 73 + HA LEU 69 OK 99 100 100 99 2.6-3.1 8595/2037=55, 8573=46...(16) QD2 LEU 95 + HA LEU 69 OK 82 83 100 99 2.6-2.8 8466/2.9=48, 2.1/9066=47...(30) QD2 LEU 72 - HA LEU 69 far 0 93 0 - 4.1-4.4 QD2 LEU 108 - HA LEU 69 far 0 87 0 - 4.3-6.2 QD1 LEU 108 - HA LEU 69 far 0 96 0 - 5.1-5.7 QD1 LEU 72 - HA LEU 69 far 0 99 0 - 5.9-5.9 QG2 THR 74 - HA LEU 69 far 0 76 0 - 6.2-6.6 QD1 LEU 79 - HA LEU 69 far 0 78 0 - 6.6-7.1 QD1 LEU 79 - HA LYS 114 far 0 46 0 - 7.3-8.2 QD1 ILE 136 - HA LYS 114 far 0 68 0 - 8.0-9.4 QG2 THR 74 - HA GLU 122 far 0 72 0 - 8.6-9.4 QG2 VAL 73 - HA LYS 114 far 0 67 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8469 from aliabs.peaks (0.79, 1.38, 41.39 ppm; 5.11 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HB2 LEU 69 OK 98 98 100 100 3.5-3.7 2.1/9073=92...(25) QG2 VAL 73 + HB2 LEU 69 OK 92 92 100 100 4.1-4.5 8595/3.2=82, 8597/3.0=77...(21) QD2 LEU 108 + HB2 LEU 69 OK 57 60 95 100 4.5-6.4 8477/3.2=92, 8597/3.0=34...(20) QD2 LEU 72 - HB2 LEU 69 far 0 100 0 - 6.0-6.3 QD1 LEU 108 - HB2 LEU 69 far 0 76 0 - 6.1-6.7 QD1 LEU 79 - HB2 LEU 69 far 0 97 0 - 7.0-7.5 QG2 THR 74 - HB2 LEU 69 far 0 96 0 - 7.0-7.4 QD1 LEU 72 - HB2 LEU 69 far 0 87 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 8470 from aliabs.peaks (0.80, 1.90, 41.39 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 95 + HB3 LEU 69 OK 99 99 100 100 4.5-4.7 8466/4.0=71, ~9073=64...(27) QD1 LEU 95 + HB3 LEU 69 OK 71 71 100 100 4.7-5.2 9073/1.8=54, 9066/3.0=44...(29) QD1 LEU 79 - HB3 LEU 69 far 0 99 0 - 5.7-6.3 QG2 THR 74 - HB3 LEU 69 far 0 100 0 - 5.8-6.2 QD2 LEU 72 - HB3 LEU 69 far 0 93 0 - 6.3-6.6 HG LEU 42 - HB3 LEU 69 far 0 81 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8471 from aliabs.peaks (0.78, 1.86, 26.80 ppm; 4.34 A): 4 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HG LEU 69 OK 100 100 100 100 2.3-2.7 8597=100, 8595/2.1=94...(23) QD1 LEU 108 + HG LEU 69 OK 95 96 100 100 4.3-4.9 ~8477=64, ~8477=63...(21) QD2 LEU 95 + HG LEU 69 OK 83 83 100 100 4.2-4.5 8466/6693=46, ~9073=41...(24) QD2 LEU 108 + HG LEU 69 OK 82 87 95 100 3.3-5.2 8477/2.1=96, 8597=43...(20) QD1 LEU 79 - HG LEU 69 poor 20 78 25 - 4.9-5.3 QD2 LEU 72 - HG LEU 69 far 0 93 0 - 6.5-6.7 QG2 THR 74 - HG LEU 69 far 0 76 0 - 6.7-7.2 QD1 LEU 72 - HG LEU 69 far 0 99 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 8472 from aliabs.peaks (0.63, 1.86, 26.80 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 79 + HG LEU 69 OK 93 97 100 96 6.3-6.8 8717/8460=90...(3) QD1 LEU 66 + HG LEU 69 OK 73 73 100 100 4.5-5.0 8478/2.1=99...(12) QD2 LEU 64 + HG LEU 69 OK 63 63 100 100 4.2-4.5 10918/3.0=89...(12) QD1 ILE 56 - HG LEU 69 far 0 76 0 - 8.5-11.1 QD1 LEU 132 - HG LEU 69 far 0 73 0 - 8.7-9.1 QD1 LEU 126 - HG LEU 69 far 0 78 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 8473 from aliabs.peaks (0.75, 1.18, 23.77 ppm; 2.65 A): 3 out of 9 assignments used, quality = 0.99: QD2 LEU 108 + QD1 LEU 69 OK 88 100 100 88 1.7-3.2 8477/2.1=45, 3504=27...(18) QG2 VAL 73 + QD1 LEU 69 OK 83 87 100 95 3.0-3.2 8595=46, 8597/2.1=26...(23) QD1 LEU 108 + QD1 LEU 69 OK 56 97 65 88 2.8-3.4 ~8477=22, ~8477=22...(18) QD1 LEU 72 - QD1 LEU 69 far 0 92 0 - 5.8-6.0 QD1 LEU 87 - QD1 LEU 69 far 0 60 0 - 7.9-8.3 QD2 LEU 108 - QD1 LEU 26 far 0 57 0 - 8.0-9.2 QG2 VAL 73 - QD1 LEU 26 far 0 44 0 - 8.8-9.5 QD1 ILE 136 - QD1 LEU 69 far 0 81 0 - 9.8-10.1 QD1 LEU 108 - QD1 LEU 26 far 0 53 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8474 from aliabs.peaks (0.61, 1.18, 23.77 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 66 + QD1 LEU 69 OK 98 99 100 100 4.2-4.6 8478/2.1=86...(14) QD1 LEU 66 + QD1 LEU 26 OK 55 55 100 100 3.8-4.4 2.1/11467=63, ~11466=51...(22) QG1 VAL 71 - QD1 LEU 69 far 0 90 0 - 6.5-6.6 QD2 LEU 79 - QD1 LEU 69 far 0 65 0 - 6.9-7.3 QD1 LEU 132 - QD1 LEU 69 far 0 99 0 - 8.8-9.1 QG1 VAL 71 - QD1 LEU 26 far 0 47 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8477 from aliabs.peaks (0.75, 1.02, 26.03 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.86: QD2 LEU 108 + QD2 LEU 69 OK 86 97 95 93 2.0-3.8 10175=34, 3504/2.1=29...(23) QG2 VAL 73 - QD2 LEU 69 poor 15 73 20 - 3.5-3.9 QD1 LEU 108 - QD2 LEU 69 far 0 90 0 - 3.8-4.5 QD1 LEU 72 - QD2 LEU 69 far 0 81 0 - 7.8-7.9 QD1 ILE 136 - QD2 LEU 69 far 0 65 0 - 8.9-9.2 QD1 LEU 87 - QD2 LEU 69 far 0 76 0 - 9.3-9.7 Violated in 1 structures by 0.04 A. Peak 8478 from aliabs.peaks (0.62, 1.02, 26.03 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.77: QD1 LEU 66 + QD2 LEU 69 OK 77 85 100 91 2.2-2.6 4.0/8462=27, 9889=26...(21) QD1 ILE 56 - QD2 LEU 69 far 0 63 0 - 5.5-7.7 QD2 LEU 79 - QD2 LEU 69 far 0 90 0 - 5.6-6.1 QD1 LEU 132 - QD2 LEU 69 far 0 85 0 - 7.8-8.3 QG1 VAL 71 - QD2 LEU 69 far 0 65 0 - 7.9-8.0 QD1 LEU 126 - QD2 LEU 69 far 0 65 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8479 from aliabs.peaks (1.00, 4.35, 62.26 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 116 + HA TYR 70 OK 98 98 100 100 2.6-3.3 9371=78, 9399/2.9=65...(20) QD2 LEU 69 - HA TYR 70 far 0 76 0 - 5.5-5.6 QD1 LEU 29 - HA TYR 70 far 0 85 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 8480 from aliabs.peaks (0.78, 4.35, 62.26 ppm; 4.59 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HA TYR 70 OK 99 99 100 100 3.5-3.8 2.1/2060=71, 8574=64...(13) QG2 THR 74 + HA TYR 70 OK 83 85 100 97 2.7-3.1 6782/6771=51, 8761=49...(14) QD1 LEU 79 - HA TYR 70 far 0 87 0 - 5.7-6.7 QD2 LEU 72 - HA TYR 70 far 0 97 0 - 6.4-6.7 QD2 LEU 95 - HA TYR 70 far 0 90 0 - 6.5-6.7 QD2 LEU 126 - HA TYR 70 far 0 68 0 - 7.4-7.9 QD1 LEU 72 - HA TYR 70 far 0 97 0 - 7.5-7.7 QD2 LEU 108 - HA TYR 70 far 0 78 0 - 7.6-9.6 QD1 LEU 108 - HA TYR 70 far 0 90 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 8484 from aliabs.peaks (0.99, 3.15, 38.83 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 116 + HB2 TYR 70 OK 93 93 100 100 2.8-3.6 9373=89, 9374/1.8=85...(17) QD1 LEU 29 - HB2 TYR 70 far 0 93 0 - 6.2-7.8 QD2 LEU 69 - HB2 TYR 70 far 0 63 0 - 6.4-6.9 HG3 ARG 35 - HB2 TYR 70 far 0 60 0 - 7.9-11.9 HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 8485 from aliabs.peaks (0.99, 2.73, 38.83 ppm; 6.26 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 116 + HB3 TYR 70 OK 93 93 100 100 1.9-2.4 8484/1.8=99, 8479/3.0=97...(18) QD2 LEU 69 + HB3 TYR 70 OK 57 63 100 91 5.6-5.7 4.8/6712=88...(5) QD1 LEU 29 - HB3 TYR 70 poor 18 93 40 48 6.2-7.4 8517/8504=31...(4) QG2 THR 51 - HB2 ASN 54 far 0 38 0 - 8.1-10.1 HG3 ARG 35 - HB3 TYR 70 far 0 60 0 - 8.3-12.5 HB2 LEU 39 - HB3 TYR 70 far 0 96 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8491 from aliabs.peaks (6.93, 4.35, 62.26 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 112 + HA TYR 70 OK 99 100 100 100 3.7-4.2 2.2/8492=72...(12) Violated in 0 structures by 0.00 A. Peak 8492 from aliabs.peaks (6.84, 4.35, 62.26 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 67 - HA TYR 70 far 0 99 0 - 7.0-7.7 H LYS 76 - HA TYR 70 far 0 65 0 - 7.5-7.7 HZ2 TRP 88 - HA TYR 70 far 0 99 0 - 8.2-8.9 Violated in 20 structures by 1.49 A. Peak 8496 from aliabs.peaks (0.77, 2.98, 66.89 ppm; 4.19 A): 2 out of 16 assignments used, quality = 0.93: QD2 LEU 72 + HA VAL 71 OK 77 90 85 100 4.7-4.8 2141/3.6=58...(23) QG2 THR 74 + HA VAL 71 OK 71 71 100 100 3.7-3.9 9955=85, 3.0/8503=76...(11) QG2 VAL 73 - HA VAL 82 far 0 58 0 - 5.3-5.8 QD1 LEU 72 - HA VAL 71 far 0 100 0 - 5.5-5.8 QD1 LEU 79 - HA VAL 82 far 0 35 0 - 5.7-6.0 QG2 VAL 73 - HA VAL 71 far 0 100 0 - 6.2-6.2 QD1 LEU 108 - HA VAL 82 far 0 53 0 - 6.9-7.3 QD2 LEU 95 - HA VAL 71 far 0 78 0 - 6.9-7.1 QD1 LEU 72 - HA VAL 82 far 0 57 0 - 7.7-8.1 QD1 ILE 136 - HA VAL 82 far 0 58 0 - 8.5-8.7 QG2 THR 74 - HA VAL 82 far 0 34 0 - 8.6-8.8 QD2 LEU 108 - HA VAL 82 far 0 47 0 - 8.9-9.6 QD1 LEU 79 - HA VAL 71 far 0 73 0 - 9.2-10.0 QD2 LEU 72 - HA VAL 82 far 0 47 0 - 9.4-9.7 QD2 LEU 108 - HA VAL 71 far 0 90 0 - 9.7-11.6 QD2 LEU 95 - HA VAL 82 far 0 38 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 8497 from aliabs.peaks (1.26, 2.98, 66.89 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.37: HB3 LEU 87 + HA VAL 82 OK 37 37 100 100 3.9-5.3 1.8/8886=100...(38) Violated in 0 structures by 0.00 A. Peak 8501 from aliabs.peaks (3.14, 2.98, 66.89 ppm; 4.35 A increased from 3.48 A): 1 out of 5 assignments used, quality = 0.98: HB2 TYR 70 + HA VAL 71 OK 98 99 100 99 4.0-4.3 6724/2.9=70...(12) HA LEU 79 - HA VAL 82 far 0 58 0 - 5.8-6.0 HA VAL 80 - HA VAL 82 far 0 54 0 - 6.6-6.9 HD2 ARG 109 - HA VAL 82 far 0 29 0 - 9.3-10.6 HA LEU 79 - HA VAL 71 far 0 100 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 8502 from aliabs.peaks (3.84, 2.98, 66.89 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.94: HA MET 68 + HA VAL 71 OK 83 83 100 100 5.1-5.2 8506/2093=94...(9) HA LEU 72 + HA VAL 71 OK 68 68 100 100 4.7-4.8 4.9=100 HB2 SER 127 - HA VAL 82 far 0 57 0 - 8.7-11.2 HA LEU 72 - HA VAL 82 far 0 32 0 - 8.9-9.3 HA LEU 66 - HA VAL 71 far 0 100 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 8504 from aliabs.peaks (2.75, 0.25, 22.30 ppm; 4.95 A increased from 4.17 A): 1 out of 6 assignments used, quality = 0.83: HB3 TYR 70 + QG2 VAL 71 OK 83 83 100 100 4.0-4.8 1.8/8505=87, 4.4/2092=78...(15) HB2 PHE 38 - QG2 VAL 71 far 4 87 5 - 5.5-6.0 HB3 GLU 120 - QG2 VAL 71 far 0 76 0 - 8.1-10.4 HE3 LYS 76 - QG2 VAL 71 far 0 95 0 - 8.6-10.9 HE2 LYS 76 - QG2 VAL 71 far 0 99 0 - 8.8-10.7 HB2 ASP 41 - QG2 VAL 71 far 0 73 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8505 from aliabs.peaks (3.13, 0.25, 22.30 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.87: HB2 TYR 70 + QG2 VAL 71 OK 87 87 100 100 3.1-3.5 1.8/8504=75, 4.4/2092=72...(14) HA LEU 79 - QG2 VAL 71 far 0 97 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8506 from aliabs.peaks (3.84, 0.25, 22.30 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.82: HA MET 68 + QG2 VAL 71 OK 82 83 100 99 2.4-2.6 8439=55, 2085/2.1=46...(15) HA LEU 72 - QG2 VAL 71 far 0 68 0 - 5.3-5.4 HA LEU 66 - QG2 VAL 71 far 0 100 0 - 6.8-6.9 HA LYS 36 - QG2 VAL 71 far 0 83 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 8507 from aliabs.peaks (4.18, 0.25, 22.30 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.65: HA PHE 67 + QG2 VAL 71 OK 65 65 100 99 3.8-4.0 3.7/8524=72, 4.9/8506=62...(15) HA PHE 38 - QG2 VAL 71 far 0 99 0 - 7.3-7.6 HA GLU 120 - QG2 VAL 71 far 0 96 0 - 8.1-8.9 HA LYS 76 - QG2 VAL 71 far 0 83 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8508 from aliabs.peaks (3.86, 0.59, 20.28 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: HA MET 68 + QG1 VAL 71 OK 100 100 100 100 3.7-3.8 8438=78, 8506/2.1=76...(15) HA LEU 72 + QG1 VAL 71 OK 100 100 100 100 3.0-3.2 2.9/2103=56...(22) HA LEU 66 - QG1 VAL 71 far 0 73 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 8510 from aliabs.peaks (3.98, 0.59, 20.28 ppm; 5.63 A increased from 5.00 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 5.2-5.4 3.0/9894=89...(6) HA LEU 69 + QG1 VAL 71 OK 73 73 100 99 6.0-6.1 4.9/8438=72, 3.6/9907=58...(8) HA3 GLY 94 + QG1 VAL 71 OK 64 68 100 94 5.2-5.6 9258/10171=81...(4) Violated in 0 structures by 0.00 A. Peak 8512 from aliabs.peaks (2.30, 0.59, 20.28 ppm; 4.12 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 75 + QG1 VAL 71 OK 97 97 100 100 3.7-4.0 8643=94, 3.0/9894=55...(11) HG2 GLU 90 - QG1 VAL 71 far 0 68 0 - 8.0-10.6 HG2 GLU 120 - QG1 VAL 71 far 0 90 0 - 8.4-11.2 HG3 GLU 120 - QG1 VAL 71 far 0 97 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8513 from aliabs.peaks (2.19, 0.59, 20.28 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 75 - QG1 VAL 71 far 0 95 0 - 5.1-5.4 Violated in 20 structures by 1.24 A. Peak 8514 from aliabs.peaks (1.91, 0.59, 20.28 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: QE MET 68 + QG1 VAL 71 OK 100 100 100 100 2.5-2.9 8425=99, 8426/2.1=73...(19) HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.3-7.4 HB3 LYS 93 - QG1 VAL 71 far 0 78 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8515 from aliabs.peaks (0.78, 0.59, 20.28 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 72 + QG1 VAL 71 OK 98 98 100 100 3.2-3.7 10171=53, 9943/8425=40...(28) QD2 LEU 72 + QG1 VAL 71 OK 95 96 100 99 2.4-2.7 2.1/10171=49...(25) QG2 THR 74 - QG1 VAL 71 far 0 81 0 - 5.1-5.2 QD2 LEU 95 - QG1 VAL 71 far 0 87 0 - 5.3-5.5 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 6.1-6.2 QD2 LEU 126 - QG1 VAL 71 far 0 63 0 - 7.3-7.7 QD2 LEU 108 - QG1 VAL 71 far 0 83 0 - 8.4-9.8 QD1 LEU 108 - QG1 VAL 71 far 0 93 0 - 8.7-9.1 QD1 LEU 79 - QG1 VAL 71 far 0 83 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8516 from aliabs.peaks (0.79, 0.25, 22.30 ppm; 4.09 A increased from 3.45 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.9-4.0 10999=85, 2141/2097=61...(24) QG2 THR 74 - QG2 VAL 71 far 0 96 0 - 4.7-4.9 QD2 LEU 95 - QG2 VAL 71 far 0 98 0 - 5.1-5.2 QD1 LEU 72 - QG2 VAL 71 far 0 87 0 - 5.3-5.6 QG2 VAL 73 - QG2 VAL 71 far 0 92 0 - 6.1-6.2 QD2 LEU 126 - QG2 VAL 71 far 0 85 0 - 7.8-8.2 QD2 LEU 108 - QG2 VAL 71 far 0 60 0 - 8.1-9.7 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 8.8-9.5 QD1 LEU 108 - QG2 VAL 71 far 0 76 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 8517 from aliabs.peaks (0.99, 0.25, 22.30 ppm; 5.30 A increased from 4.99 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 116 + QG2 VAL 71 OK 93 93 100 100 4.8-5.3 8494/2092=78...(9) QD1 LEU 29 + QG2 VAL 71 OK 78 93 100 84 5.0-5.7 8061/8506=38...(8) HG3 ARG 35 - QG2 VAL 71 poor 15 60 25 - 5.1-8.2 QD2 LEU 69 - QG2 VAL 71 far 0 63 0 - 6.9-7.0 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 8518 from aliabs.peaks (1.16, 0.25, 22.30 ppm; 4.77 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 69 - QG2 VAL 71 far 0 78 0 - 6.0-6.2 HB2 LEU 72 - QG2 VAL 71 far 0 73 0 - 6.5-6.6 HG2 LYS 76 - QG2 VAL 71 far 0 99 0 - 8.1-8.3 HG LEU 64 - QG2 VAL 71 far 0 99 0 - 9.2-9.6 QG2 THR 92 - QG2 VAL 71 far 0 100 0 - 9.3-9.5 Violated in 20 structures by 0.67 A. Peak 8520 from aliabs.peaks (1.92, 0.25, 22.30 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: QE MET 68 + QG2 VAL 71 OK 100 100 100 100 3.0-3.3 8426=99, 8425/2.1=85...(17) HB3 LEU 69 - QG2 VAL 71 far 0 93 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 8521 from aliabs.peaks (3.35, 0.60, 21.23 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.97: HD2 PRO 57 + QD1 LEU 66 OK 89 90 100 99 3.3-4.1 2.3/10592=76...(13) HD3 PRO 57 + QD1 LEU 66 OK 75 76 100 98 4.0-4.7 2.3/10592=76, ~8402=51...(14) HD3 ARG 109 - QD1 LEU 66 far 0 78 0 - 8.9-11.4 HB3 PHE 38 - QD1 LEU 66 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8522 from aliabs.peaks (7.50, 0.25, 22.30 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QG2 VAL 71 OK 100 100 100 100 4.1-4.2 8483=100, 6722/2092=78...(17) Violated in 4 structures by 0.00 A. Peak 8523 from aliabs.peaks (7.07, 0.25, 22.30 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 67 + QG2 VAL 71 OK 85 89 100 96 1.9-2.9 2.2/8525=60, 2.2/8524=59...(16) QD TYR 70 + QG2 VAL 71 OK 68 99 75 92 3.1-5.1 2.6/8505=39, 2.6/8504=35...(10) H MET 68 - QG2 VAL 71 far 0 68 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 8524 from aliabs.peaks (6.83, 0.25, 22.30 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 67 + QG2 VAL 71 OK 95 97 100 98 2.0-3.3 3.8/8525=50...(12) H LYS 76 - QG2 VAL 71 far 0 98 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 8525 from aliabs.peaks (6.97, 0.25, 22.30 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 38 - QG2 VAL 71 far 0 100 0 - 4.6-4.7 QE PHE 43 - QG2 VAL 71 far 0 97 0 - 8.8-9.4 HE21 GLN 25 - QG2 VAL 71 far 0 71 0 - 9.8-13.1 Violated in 20 structures by 0.96 A. Peak 8527 from aliabs.peaks (7.06, 0.59, 20.28 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 67 + QG1 VAL 71 OK 99 99 100 100 3.5-4.2 ~8525=80, ~8524=79...(12) QD TYR 70 + QG1 VAL 71 OK 65 87 75 100 4.7-6.5 5.0/6731=69, 2.2/4698=65...(12) Violated in 0 structures by 0.00 A. Peak 8528 from aliabs.peaks (6.96, 0.59, 20.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.85: QD PHE 38 + QG1 VAL 71 OK 85 96 100 89 6.7-6.9 ~11641=83, 11387/6731=35 Violated in 8 structures by 0.01 A. Peak 8529 from aliabs.peaks (6.78, 0.59, 20.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: QE TYR 112 + QG1 VAL 71 OK 83 92 100 90 6.8-7.0 8489/9907=60...(5) Violated in 17 structures by 0.10 A. Peak 8534 from aliabs.peaks (0.33, 1.81, 42.88 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + HB3 LEU 72 OK 97 97 100 100 2.8-3.0 8541/3.1=90, 8537/1.8=86...(29) Violated in 0 structures by 0.00 A. Peak 8535 from aliabs.peaks (0.93, 1.81, 42.88 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.83: QG2 ILE 91 + HB3 LEU 72 OK 83 83 100 100 1.9-2.0 8536/1.8=100...(49) HB2 LEU 108 - HB3 LEU 72 far 15 100 15 - 7.3-7.9 QD2 LEU 29 - HB3 LEU 72 far 0 100 0 - 9.3-9.6 HB2 LEU 64 - HB3 LEU 72 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8536 from aliabs.peaks (0.93, 1.18, 42.88 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.83: QG2 ILE 91 + HB2 LEU 72 OK 83 83 100 100 2.0-2.3 3.3/8537=69, 8535/1.8=58...(51) HB2 LEU 108 - HB2 LEU 72 far 0 100 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 8537 from aliabs.peaks (0.34, 1.18, 42.88 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HB2 LEU 72 OK 99 99 100 100 1.6-1.8 8541/3.1=86, 8534/1.8=84...(32) Violated in 0 structures by 0.00 A. Peak 8538 from aliabs.peaks (0.34, 3.87, 57.42 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LEU 72 OK 100 100 100 100 3.5-3.7 8990=100, 8577/3.6=69...(26) Violated in 0 structures by 0.00 A. Peak 8539 from aliabs.peaks (0.95, 3.87, 57.42 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 91 + HA LEU 72 OK 100 100 100 100 4.0-4.2 2989/8990=78...(27) HB2 LEU 108 - HA LEU 72 far 0 83 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8541 from aliabs.peaks (0.34, 0.77, 26.47 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 91 + QD1 LEU 72 OK 99 99 100 100 2.9-3.1 8977=49, 8542/2.1=42...(33) QD1 ILE 91 - QD1 LEU 108 far 0 97 0 - 4.3-4.8 QD2 LEU 42 - QD1 LEU 108 far 0 91 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8543 from aliabs.peaks (2.76, 0.79, 22.25 ppm; 4.69 A increased from 3.95 A): 1 out of 24 assignments used, quality = 0.68: HG3 MET 113 + QD1 LEU 79 OK 68 68 100 100 2.0-5.3 8725/2.1=87, ~9326=66...(24) HE2 LYS 76 - QD2 LEU 72 poor 18 100 25 74 5.0-6.9 8544/2.1=31...(8) HE3 LYS 76 - QD2 LEU 72 far 5 100 5 - 4.9-7.6 HB2 ASN 96 - QD2 LEU 95 far 0 47 0 - 5.9-6.1 HB3 TYR 119 - QG2 THR 74 far 0 71 0 - 6.7-7.3 HG3 MET 113 - QG1 VAL 80 far 0 42 0 - 6.7-9.5 HE3 LYS 76 - QD2 LEU 95 far 0 58 0 - 7.0-9.7 HE2 LYS 76 - QD2 LEU 95 far 0 57 0 - 7.1-9.1 HB3 ASP 137 - QG1 VAL 80 far 0 48 0 - 7.3-7.9 HG3 GLN 111 - QD1 LEU 79 far 0 48 0 - 7.3-8.7 HB2 ASN 96 - QD2 LEU 72 far 0 90 0 - 7.7-8.3 HE2 LYS 114 - QD1 LEU 79 far 0 75 0 - 7.7-10.9 HE3 LYS 76 - QG2 THR 74 far 0 94 0 - 8.2-9.9 HG3 MET 113 - QG2 THR 74 far 0 86 0 - 8.4-11.2 HE2 LYS 76 - QG2 THR 74 far 0 93 0 - 8.5-9.9 HG3 GLN 111 - QD2 LEU 95 far 0 35 0 - 8.6-10.0 HB3 TYR 119 - QD1 LEU 79 far 0 54 0 - 8.7-9.7 HE3 LYS 76 - QD1 LEU 79 far 0 75 0 - 8.8-10.7 HB2 PHE 38 - QG2 THR 74 far 0 92 0 - 8.9-9.6 HE2 LYS 76 - QD1 LEU 79 far 0 74 0 - 9.1-10.5 HE3 LYS 76 - QD2 LEU 126 far 0 66 0 - 9.2-10.5 HB2 PHE 38 - QD2 LEU 95 far 0 56 0 - 9.7-9.9 HE2 LYS 76 - QD2 LEU 126 far 0 65 0 - 9.7-10.5 HB2 PHE 38 - QD2 LEU 72 far 0 99 0 - 9.9-10.3 Violated in 2 structures by 0.05 A. Peak 8544 from aliabs.peaks (2.75, 0.77, 26.47 ppm; 5.18 A): 2 out of 10 assignments used, quality = 0.97: HE2 LYS 76 + QD1 LEU 72 OK 86 99 100 86 2.5-4.3 8983/8541=51...(13) HE3 LYS 76 + QD1 LEU 72 OK 81 96 100 85 2.4-5.1 8983/8541=40...(17) HE2 LYS 76 - QD1 LEU 108 far 0 97 0 - 7.2-9.1 HE3 LYS 76 - QD1 LEU 108 far 0 92 0 - 7.4-9.0 HG3 MET 113 - QD1 LEU 108 far 0 98 0 - 7.9-10.6 HB3 TYR 70 - QD1 LEU 72 far 0 81 0 - 8.6-9.1 HB2 ASN 96 - QD1 LEU 108 far 0 98 0 - 9.1-10.0 HE2 LYS 114 - QD1 LEU 108 far 0 90 0 - 9.5-13.5 HB3 TYR 70 - QD1 LEU 108 far 0 77 0 - 9.5-10.0 HB2 ASN 96 - QD1 LEU 72 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8551 from aliabs.peaks (6.93, 0.12, 19.46 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + QG1 VAL 73 OK 100 100 100 100 3.2-3.7 8553/2.1=78, 2.2/8552=58...(20) Violated in 0 structures by 0.00 A. Peak 8552 from aliabs.peaks (6.82, 0.12, 19.46 ppm; 4.66 A increased from 4.14 A): 2 out of 3 assignments used, quality = 1.00: H LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.6-4.7 8823/8585=78...(16) HZ2 TRP 88 + QG1 VAL 73 OK 83 83 100 100 4.3-4.8 8554/2.1=75, ~8556=56...(19) QD PHE 67 - QG1 VAL 73 far 0 83 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8553 from aliabs.peaks (6.93, 0.77, 23.82 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 112 + QG2 VAL 73 OK 100 100 100 100 2.3-2.9 8551/2.1=63...(20) QD TYR 112 - QD2 LEU 108 far 0 80 0 - 4.7-6.4 Violated in 0 structures by 0.00 A. Peak 8554 from aliabs.peaks (6.83, 0.77, 23.82 ppm; 4.43 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.97: HZ2 TRP 88 + QG2 VAL 73 OK 97 97 100 99 3.8-4.4 2.5/8556=79, 4.3/8555=57...(14) H LYS 76 - QG2 VAL 73 far 0 98 0 - 5.3-5.4 HZ2 TRP 88 - QD2 LEU 108 far 0 75 0 - 6.0-6.7 QD PHE 67 - QG2 VAL 73 far 0 97 0 - 7.8-8.3 QD PHE 67 - QD2 LEU 108 far 0 75 0 - 8.7-10.6 H LYS 76 - QD2 LEU 108 far 0 76 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 8555 from aliabs.peaks (6.54, 0.77, 23.82 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.96: HZ3 TRP 88 + QG2 VAL 73 OK 90 90 100 100 1.9-2.2 2.4/8556=69...(15) HZ3 TRP 88 + QD2 LEU 108 OK 63 67 95 99 3.4-5.0 9916/2.1=65...(22) QE TYR 117 - QG2 VAL 73 far 0 85 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 8556 from aliabs.peaks (6.45, 0.77, 23.82 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.83: HH2 TRP 88 + QG2 VAL 73 OK 83 83 100 100 2.0-2.6 2.4/8555=81, 2.5/8554=67...(14) HH2 TRP 88 - QD2 LEU 108 poor 15 60 25 - 4.9-6.1 Violated in 0 structures by 0.00 A. Peak 8558 from aliabs.peaks (8.34, 3.41, 66.33 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: H GLY 78 + HA THR 74 OK 100 100 100 100 2.3-2.5 8692=99, 6834/8681=91...(19) H VAL 71 - HA THR 74 far 0 87 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 8561 from aliabs.peaks (8.35, 0.12, 19.46 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLY 78 + QG1 VAL 73 OK 95 95 100 100 3.3-3.6 8703=89, 3.0/8570=75...(13) H LEU 116 - QG1 VAL 73 far 0 73 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 8562 from aliabs.peaks (8.81, 0.12, 19.46 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8563 from aliabs.peaks (10.67, 0.12, 19.46 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8564 from aliabs.peaks (7.21, 0.77, 23.82 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 8565 from aliabs.peaks (4.75, 0.12, 19.46 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.21: HA TYR 117 + QG1 VAL 73 OK 21 100 100 21 5.3-6.0 3887/8588=19 Violated in 0 structures by 0.00 A. Peak 8566 from aliabs.peaks (4.30, 0.12, 19.46 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.78: HA3 GLY 78 + QG1 VAL 73 OK 78 78 100 100 2.5-2.9 1.8/8570=83, 3.0/8561=69...(11) HA PRO 118 - QG1 VAL 73 far 0 100 0 - 8.7-9.4 HA ARG 89 - QG1 VAL 73 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8567 from aliabs.peaks (4.18, 0.12, 19.46 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HA TRP 88 + QG1 VAL 73 OK 99 99 100 100 6.1-6.3 8931/10653=91...(12) HA LYS 76 + QG1 VAL 73 OK 73 73 100 100 6.5-6.6 3.6/8675=88, ~6802=73...(17) HA GLU 120 + QG1 VAL 73 OK 44 90 100 48 5.4-6.6 8618/9948=38, 4299/10249=14 HA CYS 121 - QG1 VAL 73 far 0 100 0 - 7.5-8.8 HA3 GLY 125 - QG1 VAL 73 far 0 68 0 - 8.4-10.1 HA PHE 67 - QG1 VAL 73 far 0 76 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8568 from aliabs.peaks (3.68, 0.12, 19.46 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 73 OK 100 100 100 100 6.7-7.0 9992/8590=94...(7) HA THR 92 - QG1 VAL 73 far 0 96 0 - 9.0-9.3 Violated in 19 structures by 0.12 A. Peak 8569 from aliabs.peaks (3.40, 0.12, 19.46 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.99: HA THR 74 + QG1 VAL 73 OK 96 96 100 100 3.2-3.3 8604=87, 3.0/6778=72...(22) HB3 TYR 112 + QG1 VAL 73 OK 82 97 85 99 4.2-5.1 2.7/8551=75, ~8553=49...(15) Violated in 0 structures by 0.00 A. Peak 8570 from aliabs.peaks (3.10, 0.12, 19.46 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.68: HA2 GLY 78 + QG1 VAL 73 OK 68 68 100 99 3.7-3.9 1.8/8566=69, 3.0/8561=62...(11) HA VAL 80 - QG1 VAL 73 far 0 65 0 - 5.7-5.8 HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 6.6-8.6 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 8.3-8.7 HA TYR 119 - QG1 VAL 73 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 8571 from aliabs.peaks (4.08, 2.12, 30.80 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.82: HA VAL 53 + HB VAL 53 OK 74 74 100 100 2.9-3.0 3.0=100 HA PRO 52 + HB VAL 53 OK 32 51 100 64 4.3-5.1 10694/10489=30, 1383=20...(6) HD3 PRO 118 - HB VAL 53 far 0 71 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 8573 from aliabs.peaks (3.99, 0.77, 23.82 ppm; 4.60 A): 2 out of 11 assignments used, quality = 0.96: HA LEU 69 + QG2 VAL 73 OK 90 90 100 100 2.6-3.1 2037/8595=77...(16) HA LEU 69 + QD2 LEU 108 OK 58 67 95 92 4.3-6.2 3.9/8477=75, 3.7/8597=30...(7) HB2 SER 103 - QD2 LEU 108 far 0 60 0 - 6.1-7.9 HA MET 113 - QG2 VAL 73 far 0 99 0 - 6.3-7.0 HB3 SER 103 - QD2 LEU 108 far 0 42 0 - 7.2-9.1 HA VAL 63 - QD2 LEU 108 far 0 39 0 - 7.6-8.4 HA GLU 75 - QG2 VAL 73 far 0 97 0 - 7.6-7.7 HA MET 113 - QD2 LEU 108 far 0 79 0 - 8.7-10.2 HB3 SER 100 - QD2 LEU 108 far 0 60 0 - 8.9-11.0 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 9.1-10.0 HA LYS 114 - QG2 VAL 73 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8574 from aliabs.peaks (4.30, 0.77, 23.82 ppm; 5.51 A increased from 4.64 A): 2 out of 6 assignments used, quality = 0.91: HA3 GLY 78 + QG2 VAL 73 OK 78 78 100 100 5.2-5.4 8566/2.1=97, ~8570=82...(10) HA ARG 89 + QD2 LEU 108 OK 57 80 100 70 5.2-6.0 8947/9028=47...(3) HA LEU 95 - QD2 LEU 108 far 0 46 0 - 6.5-7.5 HA SER 100 - QD2 LEU 108 far 0 80 0 - 7.5-9.9 HA ARG 89 - QG2 VAL 73 far 0 100 0 - 7.8-8.1 HA LEU 95 - QG2 VAL 73 far 0 65 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 8576 from aliabs.peaks (2.75, 0.77, 23.82 ppm; 5.71 A): 2 out of 14 assignments used, quality = 0.79: HB3 TYR 70 + QG2 VAL 73 OK 73 73 100 100 5.3-5.6 3.0/8574=88...(10) HE2 LYS 76 + QG2 VAL 73 OK 21 100 25 83 6.1-7.6 8983/8593=59...(6) HG3 MET 113 - QG2 VAL 73 poor 9 100 30 29 5.7-8.6 3.7/9318=18, 10191=11 HE3 LYS 76 - QG2 VAL 73 far 5 98 5 - 5.7-7.8 HB3 GLU 120 - QG2 VAL 73 far 3 65 5 - 5.7-8.1 HB2 ASN 96 - QD2 LEU 108 far 0 77 0 - 7.7-9.1 HG3 MET 113 - QD2 LEU 108 far 0 80 0 - 8.0-10.5 HE2 LYS 114 - QD2 LEU 108 far 0 74 0 - 8.2-12.0 HB3 TYR 70 - QD2 LEU 108 far 0 52 0 - 8.3-10.3 HE2 LYS 76 - QD2 LEU 108 far 0 80 0 - 8.4-11.0 HE3 LYS 76 - QD2 LEU 108 far 0 76 0 - 8.6-10.9 HB3 TYR 119 - QG2 VAL 73 far 0 60 0 - 8.9-9.5 HB2 ASN 84 - QG2 VAL 73 far 0 63 0 - 8.9-10.9 HE2 LYS 114 - QG2 VAL 73 far 0 97 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 8582 from aliabs.peaks (0.33, 3.20, 65.90 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.89: QD1 ILE 91 + HA VAL 73 OK 89 89 100 100 2.1-2.3 8985=83, 8593/2161=64...(41) Violated in 0 structures by 0.00 A. Peak 8583 from aliabs.peaks (0.42, 3.20, 65.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 82 + HA VAL 73 OK 83 83 100 100 1.8-2.0 8804=74, 8585/2174=63...(41) QD2 LEU 132 - HA VAL 73 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8584 from aliabs.peaks (1.18, 3.20, 65.90 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 72 + HA VAL 73 OK 100 100 100 100 3.9-4.0 6759/3.0=83...(24) HG2 LYS 76 + HA VAL 73 OK 96 97 100 100 3.1-3.5 8800/8804=72...(16) QD1 LEU 69 - HA VAL 73 far 0 100 0 - 5.5-5.7 HB3 LEU 108 - HA VAL 73 far 0 92 0 - 7.1-7.9 QG2 THR 92 - HA VAL 73 far 0 85 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 8585 from aliabs.peaks (0.43, 0.12, 19.46 ppm; 3.21 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 82 + QG1 VAL 73 OK 98 98 100 100 2.2-2.6 8797=92, 8594/2.1=59...(39) QD2 LEU 132 - QG1 VAL 73 far 0 85 0 - 5.9-6.4 HG2 LYS 114 - QG1 VAL 73 far 0 85 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8586 from aliabs.peaks (0.33, 0.12, 19.46 ppm; 4.22 A increased from 3.75 A): 1 out of 3 assignments used, quality = 0.95: QD1 ILE 91 + QG1 VAL 73 OK 95 95 100 100 3.9-4.1 8593/2.1=92, 8978=82...(35) QD2 LEU 42 - QG1 VAL 73 far 0 83 0 - 7.8-8.1 HG2 LYS 123 - QG1 VAL 73 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8587 from aliabs.peaks (0.63, 0.12, 19.46 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 79 + QG1 VAL 73 OK 95 97 100 99 3.7-4.0 3.8/8715=50, 3.1/8591=50...(18) QD1 LEU 126 + QG1 VAL 73 OK 76 78 100 97 3.4-3.7 10249=54, 8603/8604=32...(13) QD1 LEU 132 - QG1 VAL 73 far 0 73 0 - 5.3-5.5 QD1 LEU 66 - QG1 VAL 73 far 0 73 0 - 6.7-7.1 QD2 LEU 64 - QG1 VAL 73 far 0 63 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 8588 from aliabs.peaks (0.94, 0.12, 19.46 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 91 + QG1 VAL 73 OK 97 97 100 100 4.0-4.3 8970/2.1=96...(33) HB2 LEU 108 - QG1 VAL 73 far 0 99 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 8589 from aliabs.peaks (1.17, 0.12, 19.46 ppm; 5.40 A increased from 4.32 A): 3 out of 7 assignments used, quality = 1.00: HG2 LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.9-5.3 11055/8585=88...(21) QD1 LEU 69 + QG1 VAL 73 OK 97 97 100 100 5.2-5.4 8595/2.1=93, ~8597=78...(21) HB2 LEU 72 + QG1 VAL 73 OK 94 95 100 100 5.6-5.7 6759/2173=81...(17) HB3 LEU 108 - QG1 VAL 73 far 0 76 0 - 6.1-6.8 QG2 THR 92 - QG1 VAL 73 far 0 97 0 - 7.6-7.8 HG LEU 64 - QG1 VAL 73 far 0 85 0 - 9.4-10.0 QD1 LEU 26 - QG1 VAL 73 far 0 63 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8590 from aliabs.peaks (1.38, 0.12, 19.46 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.97: HB VAL 82 + QG1 VAL 73 OK 97 97 100 100 3.3-3.6 2.1/8585=90...(32) HB2 LEU 69 - QG1 VAL 73 far 0 100 0 - 6.2-6.5 HG LEU 116 - QG1 VAL 73 far 0 78 0 - 6.3-7.0 HD3 LYS 76 - QG1 VAL 73 far 0 81 0 - 6.8-7.3 HB2 ARG 109 - QG1 VAL 73 far 0 99 0 - 6.8-8.5 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 8591 from aliabs.peaks (1.54, 0.12, 19.46 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.95: HB3 LEU 79 + QG1 VAL 73 OK 95 96 100 99 3.3-3.8 3.0/8715=71, 3.6/8562=60...(18) HG3 LYS 76 - QG1 VAL 73 far 0 100 0 - 4.8-5.8 HG2 ARG 109 - QG1 VAL 73 far 0 71 0 - 5.6-6.8 QB ALA 135 - QG1 VAL 73 far 0 100 0 - 6.7-6.9 HG3 LYS 85 - QG1 VAL 73 far 0 99 0 - 6.7-7.3 HD2 LYS 76 - QG1 VAL 73 far 0 99 0 - 6.8-7.0 HD2 LYS 85 - QG1 VAL 73 far 0 60 0 - 7.4-8.0 HB2 LYS 123 - QG1 VAL 73 far 0 76 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 8592 from aliabs.peaks (1.85, 0.12, 19.46 ppm; 4.99 A): 3 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 4.1-4.4 8657/8585=74...(21) HG LEU 69 + QG1 VAL 73 OK 98 98 100 100 4.5-4.9 8597/2.1=93, ~8595=77...(24) HB3 LEU 126 + QG1 VAL 73 OK 69 97 80 89 5.3-6.0 3.1/10249=79...(6) HB VAL 80 - QG1 VAL 73 far 0 78 0 - 6.1-6.3 HB3 MET 68 - QG1 VAL 73 far 0 63 0 - 8.8-9.1 HB3 LYS 85 - QG1 VAL 73 far 0 92 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 8593 from aliabs.peaks (0.34, 0.77, 23.82 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 91 + QG2 VAL 73 OK 99 99 100 100 2.4-2.7 8977=50, 2989/8970=49...(31) QD1 ILE 91 - QD2 LEU 108 far 0 79 0 - 5.1-6.2 QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.5-7.8 QD2 LEU 42 - QD2 LEU 108 far 0 72 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 8594 from aliabs.peaks (0.43, 0.77, 23.82 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.98: QG2 VAL 82 + QG2 VAL 73 OK 98 98 100 100 2.3-2.7 8585/2.1=76...(34) QG2 VAL 82 - QD2 LEU 108 far 0 76 0 - 6.1-6.9 QD2 LEU 132 - QG2 VAL 73 far 0 85 0 - 6.9-7.6 HG2 LYS 114 - QD2 LEU 108 far 0 62 0 - 8.1-10.9 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 8.9-10.7 QD2 LEU 132 - QD2 LEU 108 far 0 62 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8595 from aliabs.peaks (1.17, 0.77, 23.82 ppm; 3.19 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 69 + QG2 VAL 73 OK 96 97 100 99 3.0-3.2 2.1/8597=49, 8473=36...(26) QG2 THR 92 + QD2 LEU 108 OK 73 74 100 99 1.8-2.1 9028=46, 9028/2.1=44...(27) QD1 LEU 69 + QD2 LEU 108 OK 71 74 100 96 1.7-3.2 2.1/8477=67, 8473=29...(20) HB3 LEU 108 + QD2 LEU 108 OK 54 54 100 100 3.1-3.2 3.2=100 HB2 LEU 72 - QG2 VAL 73 far 0 95 0 - 3.9-4.1 HB3 LEU 108 - QG2 VAL 73 far 0 76 0 - 4.1-5.0 HG2 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-4.9 HG LEU 64 - QD2 LEU 108 far 0 62 0 - 4.7-6.2 QG2 THR 92 - QG2 VAL 73 far 0 97 0 - 5.6-5.8 HB2 LEU 72 - QD2 LEU 108 far 0 72 0 - 6.3-7.9 HG LEU 64 - QG2 VAL 73 far 0 85 0 - 7.4-8.0 QD1 LEU 26 - QD2 LEU 108 far 0 44 0 - 8.0-9.2 HG2 LYS 76 - QD2 LEU 108 far 0 80 0 - 8.3-9.7 QD1 LEU 26 - QG2 VAL 73 far 0 63 0 - 8.8-9.5 HG12 ILE 56 - QD2 LEU 108 far 0 64 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 8596 from aliabs.peaks (1.41, 0.77, 23.82 ppm; 3.94 A increased from 3.71 A): 2 out of 10 assignments used, quality = 0.97: HB VAL 82 + QG2 VAL 73 OK 89 89 100 100 3.5-3.9 2.1/8594=85...(33) HB2 LEU 69 + QG2 VAL 73 OK 70 71 100 99 4.1-4.5 3.2/8595=69, 3.0/8597=61...(21) HB2 LEU 69 - QD2 LEU 108 far 5 50 10 - 4.5-6.4 HG LEU 116 - QG2 VAL 73 far 0 100 0 - 5.6-6.3 HB2 ARG 109 - QD2 LEU 108 far 0 62 0 - 6.1-7.3 HB2 ARG 109 - QG2 VAL 73 far 0 85 0 - 6.1-7.6 HG LEU 116 - QD2 LEU 108 far 0 79 0 - 6.7-8.4 HB VAL 82 - QD2 LEU 108 far 0 65 0 - 7.3-8.1 HD2 LYS 114 - QD2 LEU 108 far 0 67 0 - 8.7-11.0 HG3 LYS 93 - QD2 LEU 108 far 0 79 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 8597 from aliabs.peaks (1.86, 0.77, 23.82 ppm; 3.66 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 69 + QG2 VAL 73 OK 99 100 100 100 2.3-2.7 2.1/8595=79, 3.7/8573=37...(23) HG LEU 69 + QD2 LEU 108 OK 75 80 95 99 3.3-5.2 2.1/8477=82, 2.1/3504=30...(20) HB3 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-5.1 HB3 LYS 93 - QD2 LEU 108 far 0 42 0 - 7.3-8.1 HB2 LYS 93 - QD2 LEU 108 far 0 62 0 - 7.6-8.5 HB3 LEU 126 - QG2 VAL 73 far 0 100 0 - 7.9-8.6 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 8.8-9.1 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 8.9-9.2 HB3 LYS 76 - QD2 LEU 108 far 0 80 0 - 9.0-10.3 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8600 from aliabs.peaks (3.43, 0.77, 23.82 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.98: HA THR 74 + QG2 VAL 73 OK 87 87 100 100 5.4-5.4 3.0/2184=79, 8604/2.1=68...(18) HB3 TYR 112 + QG2 VAL 73 OK 85 85 100 100 3.8-4.3 2.7/8553=91, ~8551=58...(13) HB3 TYR 112 - QD2 LEU 108 poor 9 62 45 34 5.0-6.9 2.9/9302=13, 9305/8477=9...(6) HD2 PRO 98 - QD2 LEU 108 far 0 79 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 8603 from aliabs.peaks (0.64, 3.41, 66.33 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HA THR 74 OK 100 100 100 100 1.9-2.2 9493=99, 9492/3.0=81...(22) QD2 LEU 79 - HA THR 74 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 8604 from aliabs.peaks (0.11, 3.41, 66.33 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 73 + HA THR 74 OK 96 96 100 100 3.2-3.3 6778/3.0=93...(22) Violated in 0 structures by 0.00 A. Peak 8605 from aliabs.peaks (0.64, 3.71, 68.35 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 126 + HB THR 74 OK 99 99 100 100 1.9-2.8 9492=98, 9493/3.0=66...(17) QD2 LEU 79 - HB THR 74 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8607 from aliabs.peaks (3.08, 3.41, 66.33 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 78 + HA THR 74 OK 99 99 100 100 3.5-3.7 3.0/8692=94, 1.8/8609=89...(15) Violated in 0 structures by 0.00 A. Peak 8609 from aliabs.peaks (4.30, 3.41, 66.33 ppm; 5.85 A): 1 out of 1 assignment used, quality = 0.87: HA3 GLY 78 + HA THR 74 OK 87 87 100 100 2.0-2.3 1.8/8607=100...(15) Violated in 0 structures by 0.00 A. Peak 8611 from aliabs.peaks (2.74, 0.80, 22.30 ppm; 4.51 A): 4 out of 34 assignments used, quality = 0.99: HG3 MET 113 + QD1 LEU 79 OK 82 86 95 100 2.0-5.3 8725/2.1=78, ~9326=62...(24) HB3 GLU 120 + QG2 THR 74 OK 77 87 100 89 3.6-5.0 3.0/8618=70, 3.6/9438=37...(7) HB3 TYR 70 + QG2 THR 74 OK 76 92 100 82 4.2-4.7 3.0/8480=67, 2.6/9933=27...(5) HB2 ASN 84 + QG1 VAL 80 OK 46 48 100 96 3.7-5.0 3.5/8765=50...(10) HE2 LYS 76 - QD2 LEU 72 poor 15 85 25 70 5.0-6.9 8544/2.1=30...(8) HE3 LYS 76 - QD2 LEU 72 far 4 77 5 - 4.9-7.6 HB2 ASN 96 - QD2 LEU 95 far 0 67 0 - 5.9-6.1 HB3 GLU 120 - QD1 LEU 79 far 0 70 0 - 5.9-7.5 HB3 GLU 120 - QD2 LEU 126 far 0 70 0 - 6.2-7.0 HB3 TYR 70 - QD2 LEU 95 far 0 56 0 - 6.5-7.1 HG3 MET 113 - QG1 VAL 80 far 0 63 0 - 6.7-9.5 HB3 TYR 70 - QD2 LEU 72 far 0 82 0 - 7.0-7.7 HB3 TYR 70 - QD1 LEU 79 far 0 75 0 - 7.0-8.4 HE3 LYS 76 - QD2 LEU 95 far 0 52 0 - 7.0-9.7 HE2 LYS 76 - QD2 LEU 95 far 0 58 0 - 7.1-9.1 HB3 ASP 137 - QG1 VAL 80 far 0 54 0 - 7.3-7.9 HB2 ASN 84 - QD1 LEU 79 far 0 68 0 - 7.4-9.0 HB2 ASN 96 - QD2 LEU 72 far 0 94 0 - 7.7-8.3 HE2 LYS 114 - QD1 LEU 79 far 0 66 0 - 7.7-10.9 HE3 LYS 76 - QG2 THR 74 far 0 87 0 - 8.2-9.9 HB3 GLU 120 - QG1 VAL 80 far 0 49 0 - 8.3-9.9 HG3 MET 113 - QG2 THR 74 far 0 100 0 - 8.4-11.2 HE2 LYS 76 - QG2 THR 74 far 0 95 0 - 8.5-9.9 HE3 LYS 76 - QD1 LEU 79 far 0 70 0 - 8.8-10.7 HB3 TYR 70 - QD2 LEU 126 far 0 76 0 - 8.9-9.6 HB2 PHE 38 - QG2 THR 74 far 0 76 0 - 8.9-9.6 HE2 LYS 76 - QD1 LEU 79 far 0 78 0 - 9.1-10.5 HE3 LYS 76 - QD2 LEU 126 far 0 70 0 - 9.2-10.5 HB2 PHE 38 - QD2 LEU 95 far 0 43 0 - 9.7-9.9 HE2 LYS 76 - QD2 LEU 126 far 0 79 0 - 9.7-10.5 HB3 GLU 120 - QD2 LEU 95 far 0 52 0 - 9.8-12.8 HB2 ASN 84 - QD2 LEU 126 far 0 68 0 - 9.9-11.1 HB2 PHE 38 - QD2 LEU 72 far 0 66 0 - 9.9-10.3 HB3 GLU 120 - QD2 LEU 72 far 0 77 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 8613 from aliabs.peaks (2.11, 0.80, 22.30 ppm; 3.82 A): 2 out of 22 assignments used, quality = 0.98: HB VAL 73 + QG2 THR 74 OK 96 98 100 98 3.1-3.3 6777/2196=63...(15) HB2 GLU 131 + QG1 VAL 80 OK 38 38 100 100 2.0-4.4 10404=48, 1.8/9557=46...(22) HB2 GLU 75 - QD2 LEU 72 far 0 77 0 - 4.5-4.7 HB VAL 73 - QD1 LEU 79 far 0 83 0 - 4.5-5.3 HB2 GLU 75 - QG2 THR 74 far 0 87 0 - 5.5-5.6 HB VAL 73 - QD2 LEU 72 far 0 90 0 - 6.0-6.2 HB VAL 73 - QD2 LEU 95 far 0 63 0 - 6.2-6.5 HB2 GLU 75 - QD2 LEU 126 far 0 70 0 - 6.4-6.9 HB VAL 73 - QD2 LEU 126 far 0 83 0 - 6.9-7.5 HG2 GLN 111 - QD1 LEU 79 far 0 74 0 - 7.2-9.0 HB2 GLU 75 - QD2 LEU 95 far 0 52 0 - 7.9-8.2 HB2 PRO 129 - QG1 VAL 80 far 0 40 0 - 8.0-8.3 HB2 GLU 131 - QD1 LEU 79 far 0 55 0 - 8.2-10.2 HG2 GLN 111 - QD2 LEU 95 far 0 55 0 - 8.3-9.4 HG2 PRO 118 - QG2 THR 74 far 0 100 0 - 9.0-10.5 HG2 PRO 118 - QD1 LEU 79 far 0 87 0 - 9.1-10.1 HB2 PRO 129 - QD1 LEU 79 far 0 58 0 - 9.3-9.9 HB2 GLU 131 - QD2 LEU 126 far 0 56 0 - 9.3-11.3 HB3 GLN 25 - QD2 LEU 95 far 0 61 0 - 9.4-10.3 HB VAL 73 - QG1 VAL 80 far 0 60 0 - 9.6-9.8 HG2 GLU 122 - QG2 THR 74 far 0 87 0 - 9.7-10.7 HB2 GLU 75 - QD1 LEU 79 far 0 70 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8615 from aliabs.peaks (0.33, 0.80, 22.30 ppm; 4.20 A increased from 3.95 A): 2 out of 12 assignments used, quality = 0.93: QD1 ILE 91 + QD2 LEU 72 OK 88 88 100 100 4.0-4.1 8541/2.1=85, 8542=71...(25) QD1 ILE 91 + QD2 LEU 95 OK 46 61 90 84 4.7-4.8 2987/9075=20...(18) QD1 ILE 91 - QD1 LEU 79 far 0 81 0 - 5.4-5.8 QD1 ILE 91 - QG2 THR 74 far 0 97 0 - 5.7-5.8 HG2 LYS 123 - QG2 THR 74 far 0 99 0 - 6.8-7.5 QD2 LEU 42 - QG2 THR 74 far 0 87 0 - 7.1-7.6 QD1 ILE 91 - QD2 LEU 126 far 0 81 0 - 7.4-7.9 QD2 LEU 42 - QD2 LEU 95 far 0 52 0 - 7.5-8.0 QD2 LEU 42 - QD1 LEU 79 far 0 70 0 - 8.2-8.9 QD1 ILE 91 - QG1 VAL 80 far 0 58 0 - 8.6-8.8 HG2 LYS 123 - QD2 LEU 126 far 0 84 0 - 9.0-9.4 QD2 LEU 42 - QD2 LEU 72 far 0 77 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8616 from aliabs.peaks (0.44, 0.80, 22.30 ppm; 4.21 A increased from 3.74 A): 1 out of 7 assignments used, quality = 0.82: QG2 VAL 82 + QD1 LEU 79 OK 82 84 100 98 3.9-4.2 2.1/9941=65...(12) QG2 VAL 82 - QG2 THR 74 far 0 99 0 - 5.2-5.5 QG2 VAL 82 - QD2 LEU 72 far 0 91 0 - 6.2-6.3 QG2 VAL 82 - QG1 VAL 80 far 0 61 0 - 6.2-6.5 QG2 VAL 82 - QD2 LEU 126 far 0 84 0 - 6.3-6.9 QG2 VAL 82 - QD2 LEU 95 far 0 64 0 - 6.6-6.8 HG2 LYS 114 - QD1 LEU 79 far 0 87 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 8618 from aliabs.peaks (4.19, 0.80, 22.30 ppm; 4.14 A increased from 3.89 A): 1 out of 19 assignments used, quality = 0.44: HA GLU 120 + QG2 THR 74 OK 44 60 100 73 3.4-4.2 2.9/9438=31, 3.6/9450=24...(10) HA LEU 64 - QD2 LEU 95 far 0 57 0 - 5.1-5.5 HA ALA 134 - QG1 VAL 80 far 0 46 0 - 5.8-6.1 HA TRP 88 - QD1 LEU 79 far 0 85 0 - 5.9-6.4 HA GLU 120 - QD2 LEU 126 far 0 47 0 - 6.0-6.4 HA PHE 67 - QD2 LEU 95 far 0 62 0 - 6.2-6.3 HA CYS 121 - QG2 THR 74 far 0 87 0 - 6.3-7.2 HA CYS 121 - QD2 LEU 126 far 0 70 0 - 6.4-7.1 HA TRP 88 - QD2 LEU 95 far 0 65 0 - 6.5-7.2 HA PHE 67 - QD2 LEU 72 far 0 89 0 - 7.1-7.5 HA PHE 67 - QG2 THR 74 far 0 97 0 - 7.1-7.4 HA TRP 88 - QD2 LEU 72 far 0 92 0 - 7.5-7.7 HA GLU 120 - QD1 LEU 79 far 0 46 0 - 7.8-8.9 HA CYS 121 - QG1 VAL 80 far 0 49 0 - 8.7-9.9 HA CYS 121 - QD1 LEU 79 far 0 70 0 - 8.8-10.3 HA LEU 64 - QD2 LEU 72 far 0 84 0 - 8.9-9.4 HA PHE 38 - QG2 THR 74 far 0 73 0 - 9.3-9.8 HA TRP 88 - QG2 THR 74 far 0 99 0 - 9.4-9.6 HA ALA 134 - QD1 LEU 79 far 0 66 0 - 9.9-10.5 Violated in 1 structures by 0.00 A. Peak 8620 from aliabs.peaks (6.81, 0.80, 22.30 ppm; 3.73 A): 1 out of 13 assignments used, quality = 0.56: HZ2 TRP 88 + QD1 LEU 79 OK 56 58 100 96 1.8-2.1 2.5/8721=62, 4706=29...(22) QD PHE 67 - QD2 LEU 95 far 0 42 0 - 5.0-5.5 H LYS 76 - QG2 THR 74 far 0 100 0 - 5.2-5.3 QD PHE 67 - QD2 LEU 72 far 0 64 0 - 5.3-5.7 H LYS 76 - QD2 LEU 126 far 0 86 0 - 5.5-6.0 H LYS 76 - QD2 LEU 72 far 0 93 0 - 6.0-6.4 HZ2 TRP 88 - QG1 VAL 80 far 0 40 0 - 7.1-7.6 QD PHE 67 - QG2 THR 74 far 0 73 0 - 7.3-8.0 H LYS 76 - QD1 LEU 79 far 0 86 0 - 7.6-8.1 HZ2 TRP 88 - QG2 THR 74 far 0 73 0 - 8.3-8.7 H LYS 76 - QD2 LEU 95 far 0 65 0 - 8.4-8.8 HZ2 TRP 88 - QD2 LEU 95 far 0 42 0 - 8.7-9.2 H LYS 76 - QG1 VAL 80 far 0 63 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8629 from aliabs.peaks (1.15, 2.13, 28.78 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.93: HG2 LYS 76 + HB2 GLU 75 OK 93 93 100 100 4.5-5.0 8636/1.8=73...(19) QD1 LEU 69 - HB2 GLU 75 far 0 63 0 - 8.5-8.8 Violated in 4 structures by 0.01 A. Peak 8630 from aliabs.peaks (0.76, 2.13, 28.78 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 72 + HB2 GLU 75 OK 93 93 100 100 3.4-3.8 8637/1.8=71, 8633/3.0=52...(21) QG2 VAL 73 - HB2 GLU 75 far 0 89 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 8631 from aliabs.peaks (0.58, 2.13, 28.78 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.91: QG1 VAL 71 + HB2 GLU 75 OK 91 92 100 99 3.2-3.4 8643/2214=61...(13) QD1 LEU 66 - HG3 PRO 118 far 0 50 0 - 8.1-9.5 QD1 LEU 132 - HG3 PRO 118 far 0 50 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 8632 from aliabs.peaks (0.57, 2.20, 36.56 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 71 - HG2 GLU 75 far 0 71 0 - 5.1-5.4 Violated in 20 structures by 1.71 A. Peak 8633 from aliabs.peaks (0.77, 2.20, 36.56 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 72 + HG2 GLU 75 OK 99 100 100 99 2.8-3.1 8637/2227=54...(20) QD2 LEU 72 - HG2 GLU 75 far 0 81 0 - 4.9-5.3 QG2 VAL 73 - HG2 GLU 75 far 0 100 0 - 6.0-6.6 QD2 LEU 95 - HG2 GLU 75 far 0 65 0 - 7.9-8.4 QD1 LEU 79 - HG2 GLU 75 far 0 60 0 - 8.9-9.6 QD1 LEU 108 - HG2 GLU 75 far 0 100 0 - 8.9-9.9 QD2 LEU 108 - HG2 GLU 75 far 0 97 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8634 from aliabs.peaks (1.16, 2.20, 36.56 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.0-2.8 2242/8646=65...(14) HB2 LEU 72 + HG2 GLU 75 OK 83 83 100 100 4.0-4.6 3.0/8645=76, 3.1/8633=73...(31) QD1 LEU 69 - HG2 GLU 75 far 0 87 0 - 8.1-8.7 QG2 THR 18 - HG2 GLU 28 far 0 29 0 - 8.1-19.2 QG2 THR 92 - HG2 GLU 75 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8635 from aliabs.peaks (1.53, 2.20, 36.56 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 76 + HG2 GLU 75 OK 99 99 100 100 3.7-4.2 2285/8646=51...(21) HD2 LYS 76 + HG2 GLU 75 OK 88 89 100 100 1.9-2.4 9970/1.8=61...(20) HB2 LEU 29 - HG2 GLU 28 far 0 43 0 - 7.0-8.3 HG3 LYS 85 - HG2 GLU 75 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 8636 from aliabs.peaks (1.16, 1.98, 28.78 ppm; 5.46 A increased from 4.37 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 76 + HB3 GLU 75 OK 100 100 100 100 4.7-5.3 8629/1.8=86...(18) HB2 LEU 72 - HB3 GLU 75 far 0 83 0 - 6.3-6.5 QD1 LEU 69 - HB3 GLU 75 far 0 87 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 8637 from aliabs.peaks (0.76, 1.98, 28.78 ppm; 4.16 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 72 + HB3 GLU 75 OK 97 97 100 100 3.9-4.1 8630/1.8=80...(23) QG2 VAL 73 - HB3 GLU 75 far 0 95 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 8638 from aliabs.peaks (0.59, 1.98, 28.78 ppm; 4.75 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 71 + HB3 GLU 75 OK 100 100 100 100 4.4-4.6 8631/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 8639 from aliabs.peaks (0.33, 1.98, 28.78 ppm; 6.22 A increased from 5.53 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 91 + HB3 GLU 75 OK 95 95 100 100 6.0-6.2 8541/8637=88...(7) Violated in 0 structures by 0.00 A. Peak 8640 from aliabs.peaks (3.84, 2.29, 36.56 ppm; 4.89 A): 2 out of 9 assignments used, quality = 0.88: HB2 SER 127 + HG2 GLU 131 OK 67 67 100 100 4.1-5.2 1.8/2232=100...(8) HA LEU 72 + HG3 GLU 75 OK 63 63 100 100 1.5-1.6 8645/1.8=87...(17) HB2 SER 127 - HG3 GLU 120 lone 0 89 25 2 5.4-8.1 10361/11604=1 HB2 SER 127 - HG2 GLU 120 far 0 84 0 - 5.9-9.5 HD2 PRO 118 - HG2 GLU 120 far 0 71 0 - 6.0-8.5 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.3-9.0 HA MET 68 - HG3 GLU 75 far 0 78 0 - 7.5-7.9 HD2 PRO 118 - HG3 GLU 120 far 0 75 0 - 7.7-8.9 HA LEU 72 - HG2 GLU 120 far 0 48 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 8641 from aliabs.peaks (1.16, 2.29, 36.56 ppm; 4.92 A): 2 out of 12 assignments used, quality = 1.00: HG2 LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.9-3.5 6814/2237=72, 11553=65...(21) HB2 LEU 72 + HG3 GLU 75 OK 85 85 100 100 3.4-3.7 3.0/8640=59, ~8645=59...(31) HG2 LYS 76 - HG2 GLU 90 far 2 38 5 - 4.1-6.8 HB2 LEU 72 - HG2 GLU 90 far 1 28 5 - 3.7-7.2 QG2 THR 92 - HG2 GLU 90 far 0 38 0 - 6.2-6.9 QD1 LEU 69 - HG2 GLU 90 far 0 30 0 - 6.3-8.7 QD1 LEU 69 - HG3 GLU 75 far 0 89 0 - 7.5-7.7 QD1 LEU 69 - HG2 GLU 120 far 0 71 0 - 8.5-10.7 HG2 LYS 76 - HG2 GLU 120 far 0 86 0 - 9.1-12.7 QG2 THR 92 - HG3 GLU 75 far 0 100 0 - 9.5-9.7 HB2 LEU 72 - HG2 GLU 120 far 0 67 0 - 9.6-13.0 QD1 LEU 69 - HG3 GLU 120 far 0 75 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 8642 from aliabs.peaks (0.73, 2.29, 36.56 ppm; 4.66 A increased from 4.38 A): 2 out of 8 assignments used, quality = 0.54: QD1 LEU 87 + HG2 GLU 90 OK 37 37 100 100 4.4-5.2 ~10973=50, ~8898=45...(30) QD2 LEU 87 + HG2 GLU 90 OK 27 27 100 100 3.7-4.5 8898/3.0=52, ~10973=51...(26) QD1 LEU 87 - HG3 GLU 75 far 0 99 0 - 5.8-6.8 QD2 LEU 87 - HG3 GLU 75 far 0 83 0 - 6.1-8.0 QD2 LEU 108 - HG2 GLU 90 far 0 22 0 - 7.8-8.8 QD2 LEU 87 - HG2 GLU 120 far 0 65 0 - 9.0-14.3 QD2 LEU 108 - HG3 GLU 75 far 0 71 0 - 9.2-10.8 QD1 LEU 87 - HG2 GLU 120 far 0 83 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8643 from aliabs.peaks (0.57, 2.29, 36.56 ppm; 4.11 A increased from 3.46 A): 1 out of 10 assignments used, quality = 0.79: QG1 VAL 71 + HG3 GLU 75 OK 79 81 100 98 3.7-4.0 8512=70, 8631/2214=59...(11) QD1 LEU 132 - HG2 GLU 131 far 0 34 0 - 4.8-7.0 QD1 LEU 42 - HG2 GLU 120 far 0 55 0 - 6.9-7.8 QD1 LEU 132 - HG2 GLU 120 far 0 46 0 - 7.0-8.8 QD1 LEU 132 - HG3 GLU 120 far 0 49 0 - 7.6-8.5 QD1 LEU 42 - HG3 GLU 120 far 0 58 0 - 8.0-8.4 QG1 VAL 71 - HG2 GLU 90 far 0 26 0 - 8.0-10.6 QG1 VAL 71 - HG2 GLU 120 far 0 63 0 - 8.4-11.2 QD1 LEU 66 - HG2 GLU 120 far 0 46 0 - 8.9-9.9 QG1 VAL 71 - HG3 GLU 120 far 0 67 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8644 from aliabs.peaks (0.31, 2.29, 36.56 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.57: QD1 ILE 91 + HG3 GLU 75 OK 57 57 100 99 3.7-4.1 8639/2222=64...(14) HG2 LYS 123 - HG2 GLU 120 poor 15 50 30 - 7.0-8.7 HG2 LYS 123 - HG3 GLU 120 far 0 54 0 - 7.7-8.4 QD1 ILE 91 - HG2 GLU 120 far 0 43 0 - 7.7-10.4 QD1 ILE 91 - HG3 GLU 120 far 0 46 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8645 from aliabs.peaks (3.85, 2.20, 36.56 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.88: HA LEU 72 + HG2 GLU 75 OK 88 89 100 100 2.8-3.3 8640/1.8=56...(13) HA LYS 36 - HG2 GLU 28 far 0 41 0 - 7.5-8.7 HA MET 68 - HG2 GLU 75 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 8646 from aliabs.peaks (4.15, 2.20, 36.56 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 76 + HG2 GLU 75 OK 99 100 100 100 3.0-3.3 3.0/2230=68, ~2237=47...(13) Violated in 0 structures by 0.00 A. Peak 8647 from aliabs.peaks (4.16, 2.13, 28.78 ppm; 5.67 A increased from 5.34 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 76 + HB2 GLU 75 OK 100 100 100 100 5.5-5.6 3.0/6807=95, 8646/3.0=93...(13) HA GLU 120 - HG3 PRO 118 far 0 73 0 - 7.5-9.2 HA CYS 121 - HG3 PRO 118 far 0 59 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8652 from aliabs.peaks (0.71, 4.16, 54.47 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 87 + HA LYS 76 OK 97 97 100 100 2.9-3.9 8903=77, 10772/2.9=62...(30) QD2 LEU 87 - HA LYS 76 far 0 100 0 - 4.8-5.3 Violated in 1 structures by 0.00 A. Peak 8653 from aliabs.peaks (0.43, 4.16, 54.47 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 82 + HA LYS 76 OK 97 97 100 100 4.3-4.7 8821=88, 8801/2.9=81...(24) Violated in 3 structures by 0.01 A. Peak 8654 from aliabs.peaks (0.73, 1.48, 31.66 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LYS 76 OK 100 100 100 100 1.6-1.9 11145=87, 8652/2.9=71...(37) QD2 LEU 87 + HB2 LYS 76 OK 93 93 100 100 2.7-4.1 2.1/11145=74...(38) Violated in 0 structures by 0.00 A. Peak 8655 from aliabs.peaks (0.42, 1.48, 31.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 82 + HB2 LYS 76 OK 83 83 100 100 2.5-3.1 8801/1.8=65...(23) Violated in 0 structures by 0.00 A. Peak 8658 from aliabs.peaks (0.33, 1.17, 24.61 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + HG2 LYS 76 OK 97 97 100 100 2.1-2.8 8979=77, 8661/1.8=74...(25) Violated in 0 structures by 0.00 A. Peak 8660 from aliabs.peaks (0.73, 1.53, 24.61 ppm; 3.88 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HG3 LYS 76 OK 99 99 100 100 2.3-3.3 8665/3.0=68...(34) QD2 LEU 87 + HG3 LYS 76 OK 87 87 100 100 2.3-4.2 8897/3.0=44, ~8665=37...(37) QD2 LEU 108 - HG3 LYS 76 far 0 65 0 - 8.1-9.3 QD2 LEU 108 - HG2 LYS 93 far 0 60 0 - 8.7-9.4 QD2 LEU 87 - HG2 LYS 93 far 0 81 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8661 from aliabs.peaks (0.34, 1.53, 24.61 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 91 + HG3 LYS 76 OK 98 98 100 100 1.9-2.1 8979/1.8=95, 8980=73...(17) QD1 ILE 91 - HG2 LYS 93 far 0 93 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 8662 from aliabs.peaks (0.71, 1.54, 27.63 ppm; 3.89 A increased from 3.46 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 87 + HD2 LYS 76 OK 97 97 100 100 3.4-4.2 8665/1.8=85...(29) QD2 LEU 87 - HD2 LYS 76 far 0 100 0 - 4.5-5.4 Violated in 1 structures by 0.02 A. Peak 8663 from aliabs.peaks (0.33, 1.54, 27.63 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + HD2 LYS 76 OK 93 93 100 100 3.8-4.2 8666/1.8=80, 8979/3.0=75...(14) Violated in 0 structures by 0.00 A. Peak 8664 from aliabs.peaks (0.43, 1.54, 27.63 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HD2 LYS 76 OK 100 100 100 100 4.6-4.9 11568/3.0=91...(16) Violated in 0 structures by 0.00 A. Peak 8665 from aliabs.peaks (0.71, 1.36, 27.63 ppm; 4.33 A increased from 3.47 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 87 + HD3 LYS 76 OK 95 100 95 100 3.5-5.2 ~8662=59, ~8662=58...(26) QD1 LEU 87 + HD3 LYS 76 OK 90 90 100 100 1.9-4.3 8662/1.8=86...(26) Violated in 0 structures by 0.00 A. Peak 8666 from aliabs.peaks (0.34, 1.36, 27.63 ppm; 4.19 A increased from 3.73 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HD3 LYS 76 OK 99 99 100 100 3.0-4.2 8979/3.0=78, 8663/1.8=73...(15) Violated in 0 structures by 0.00 A. Peak 8684 from aliabs.peaks (2.14, 3.52, 44.28 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.95: HG2 GLU 81 + HA2 GLY 77 OK 95 95 100 100 3.5-3.9 8768/1.8=91, 8769=91...(18) HB2 GLU 75 - HA2 GLY 77 far 0 97 0 - 7.4-7.5 HB VAL 73 - HA2 GLY 77 far 0 85 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 8685 from aliabs.peaks (1.73, 3.52, 44.28 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA2 GLY 77 OK 100 100 100 100 3.9-4.1 3.0/8769=69, 3.0/8771=52...(23) HB3 GLU 81 + HA2 GLY 77 OK 99 99 100 100 4.2-4.5 3.0/8769=69, 3.0/8771=52...(23) HB2 LYS 85 - HA2 GLY 77 far 0 90 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8686 from aliabs.peaks (0.65, 3.52, 44.28 ppm; 6.46 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 126 + HA2 GLY 77 OK 99 99 100 100 3.6-4.3 10258=98, 8673/3.0=96...(10) QD1 ILE 83 - HA2 GLY 77 far 0 63 0 - 9.0-9.9 QD2 LEU 79 - HA2 GLY 77 far 0 89 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 8687 from aliabs.peaks (0.79, 3.52, 44.28 ppm; 6.70 A): 2 out of 6 assignments used, quality = 0.99: QG2 THR 74 + HA2 GLY 77 OK 95 96 100 100 6.0-6.3 ~8681=76, ~8682=75...(7) QD2 LEU 126 + HA2 GLY 77 OK 85 85 100 100 3.1-3.8 2.1/10258=99, ~8673=81...(8) QG1 VAL 80 - HA2 GLY 77 far 0 85 0 - 7.8-8.2 QG2 VAL 73 - HA2 GLY 77 far 0 92 0 - 8.0-8.2 QD1 LEU 72 - HA2 GLY 77 far 0 87 0 - 8.4-8.7 QD1 LEU 79 - HA2 GLY 77 far 0 97 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 8688 from aliabs.peaks (2.14, 4.37, 44.28 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLU 81 + HA3 GLY 77 OK 97 97 100 100 1.8-2.1 1.8/8773=99, 8768=96...(17) HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 8.2-8.3 HB VAL 73 - HA3 GLY 77 far 0 78 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8689 from aliabs.peaks (1.74, 4.37, 44.28 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA3 GLY 77 OK 100 100 100 100 2.7-3.0 3.0/8768=75, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.7-3.1 3.0/8768=75, 3.0/8773=74...(22) HB2 LYS 85 - HA3 GLY 77 far 0 85 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 8690 from aliabs.peaks (2.28, 3.52, 44.28 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.89: HG3 GLU 81 + HA2 GLY 77 OK 89 89 100 100 5.0-5.2 1.8/8684=100...(17) HG3 GLU 75 - HA2 GLY 77 far 0 95 0 - 7.6-8.1 HG3 GLU 120 - HA2 GLY 77 far 0 95 0 - 7.7-9.5 HG2 GLU 120 - HA2 GLY 77 far 0 99 0 - 7.9-10.8 HG3 GLU 90 - HA2 GLY 77 far 0 85 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 8704 from aliabs.peaks (0.65, 3.08, 43.05 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HA2 GLY 78 OK 100 100 100 100 1.9-2.5 10256=99, 10253/1.8=92...(21) QD2 LEU 79 - HA2 GLY 78 far 0 97 0 - 6.2-6.4 HB3 LEU 116 - HA2 GLY 78 far 0 71 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8705 from aliabs.peaks (0.78, 3.08, 43.05 ppm; 4.55 A increased from 4.04 A): 1 out of 5 assignments used, quality = 0.76: QG2 THR 74 + HA2 GLY 78 OK 76 76 100 100 4.4-4.5 3.2/8607=63, ~8609=42...(14) QD1 LEU 79 - HA2 GLY 78 far 0 78 0 - 5.9-6.1 QG2 VAL 73 - HA2 GLY 78 far 0 100 0 - 6.3-6.4 QD1 ILE 136 - HA2 GLY 78 far 0 100 0 - 8.7-9.1 QD1 LEU 72 - HA2 GLY 78 far 0 99 0 - 9.4-9.7 Violated in 1 structures by 0.00 A. Peak 8706 from aliabs.peaks (0.41, 3.08, 43.05 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.66: QG2 VAL 82 + HA2 GLY 78 OK 66 68 100 97 4.8-5.4 11037/8607=67...(4) QD2 LEU 132 - HA2 GLY 78 far 15 100 15 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 8707 from aliabs.peaks (0.09, 3.08, 43.05 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8708 from aliabs.peaks (1.70, 4.28, 43.05 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 85 - HA3 GLY 78 far 0 76 0 - 9.8-10.9 Violated in 20 structures by 3.51 A. Peak 8709 from aliabs.peaks (1.86, 4.28, 43.05 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 126 + HA3 GLY 78 OK 100 100 100 100 3.2-4.2 3.1/10253=100, ~10256=93...(19) HB3 LYS 76 + HA3 GLY 78 OK 30 100 100 30 5.5-5.6 8592/8712=29 HB VAL 80 + HA3 GLY 78 OK 28 63 100 45 6.1-6.4 2.1/8762=43 HG LEU 69 - HA3 GLY 78 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8710 from aliabs.peaks (0.79, 4.28, 43.05 ppm; 4.08 A): 2 out of 10 assignments used, quality = 1.00: QG2 THR 74 + HA3 GLY 78 OK 98 99 100 99 3.1-3.2 8705/1.8=53, 3.2/8609=39...(15) QD2 LEU 126 + HA3 GLY 78 OK 92 92 100 100 3.7-4.2 2.1/10253=86, ~10256=56...(15) QG2 VAL 73 - HA3 GLY 78 far 0 85 0 - 5.2-5.4 QD1 LEU 79 - HA3 GLY 78 far 0 99 0 - 5.5-5.9 QG1 VAL 80 - HA3 GLY 78 far 0 92 0 - 7.0-7.3 QD1 LEU 72 - HA3 GLY 78 far 0 78 0 - 8.3-8.6 QD2 LEU 72 - HA3 GLY 78 far 0 100 0 - 9.1-9.3 QD1 ILE 136 - HA3 GLY 78 far 0 90 0 - 9.2-9.7 QD1 LEU 108 - HA3 GLY 78 far 0 65 0 - 9.9-10.6 QD2 LEU 95 - HA3 GLY 78 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8711 from aliabs.peaks (0.64, 4.28, 43.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 126 + HA3 GLY 78 OK 97 97 100 100 1.8-2.1 10253=95, 10256/1.8=83...(17) QD2 LEU 79 - HA3 GLY 78 far 0 100 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 8712 from aliabs.peaks (0.10, 4.28, 43.05 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.76: QG1 VAL 73 + HA3 GLY 78 OK 76 76 100 100 2.5-2.9 8707/1.8=80...(11) Violated in 0 structures by 0.00 A. Peak 8714 from aliabs.peaks (0.42, 3.14, 58.71 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 82 + HA LEU 79 OK 92 92 100 100 3.3-3.6 10006=87, 2.1/2364=77...(11) QD2 LEU 132 - HA LEU 79 far 0 95 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 8715 from aliabs.peaks (0.11, 3.14, 58.71 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.88: QG1 VAL 73 + HA LEU 79 OK 88 89 100 99 1.7-1.9 8797/10006=50...(18) Violated in 0 structures by 0.00 A. Peak 8716 from aliabs.peaks (7.15, 0.64, 26.93 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.95: QD TYR 117 + QD2 LEU 79 OK 95 96 100 100 2.1-3.1 2.2/9981=68...(13) QE TYR 115 - QD2 LEU 79 far 0 71 0 - 8.1-8.7 QD PHE 106 - QD2 LEU 79 far 0 73 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 8717 from aliabs.peaks (6.92, 0.64, 26.93 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 112 + QD2 LEU 79 OK 97 97 100 100 1.7-2.1 8719/2.1=76, 4713=45...(22) Violated in 0 structures by 0.00 A. Peak 8718 from aliabs.peaks (6.84, 0.64, 26.93 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.98: HZ2 TRP 88 + QD2 LEU 79 OK 98 98 100 100 3.9-4.4 8720/2.1=99, ~8721=65...(18) H LYS 76 - QD2 LEU 79 far 0 63 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 8725 from aliabs.peaks (2.76, 0.64, 26.93 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.98: HG3 MET 113 + QD2 LEU 79 OK 98 98 100 100 1.7-4.0 1.8/9326=80, 9327=59...(15) HB3 TYR 70 - QD2 LEU 79 far 0 60 0 - 7.0-8.4 HB3 TYR 119 - QD2 LEU 79 far 0 73 0 - 7.0-8.1 HE2 LYS 114 - QD2 LEU 79 far 0 99 0 - 7.2-9.7 HG3 GLN 111 - QD2 LEU 79 far 0 65 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 8726 from aliabs.peaks (3.23, 0.64, 26.93 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.98: HB3 TYR 117 + QD2 LEU 79 OK 95 96 100 99 2.5-4.1 2.7/8716=76, 4.5/9981=50...(8) HB2 TYR 112 + QD2 LEU 79 OK 68 68 100 100 4.3-5.1 2.7/8717=87, 1.8/8727=72...(18) HA VAL 73 - QD2 LEU 79 far 0 65 0 - 6.9-7.2 HD3 ARG 124 - QD2 LEU 79 far 0 100 0 - 9.3-10.9 HD2 ARG 140 - QD2 LEU 79 far 0 97 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 8727 from aliabs.peaks (3.42, 0.64, 26.93 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.97: HB3 TYR 112 + QD2 LEU 79 OK 97 97 100 100 2.8-3.8 2.7/8717=91...(16) HA THR 74 - QD2 LEU 79 far 0 97 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 8728 from aliabs.peaks (3.60, 0.64, 26.93 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 109 + QD2 LEU 79 OK 98 98 100 100 3.5-4.6 9271/2.1=94...(17) Violated in 0 structures by 0.00 A. Peak 8729 from aliabs.peaks (3.99, 0.64, 26.93 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 1.9-2.8 9319=87, 3.0/9317=64...(19) HB3 SER 127 - QD2 LEU 79 far 0 100 0 - 5.6-7.7 HA LYS 114 - QD2 LEU 79 far 0 99 0 - 5.7-6.7 HA LEU 69 - QD2 LEU 79 far 0 90 0 - 8.1-8.6 HA GLU 122 - QD2 LEU 79 far 0 83 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8730 from aliabs.peaks (3.02, 0.80, 22.65 ppm; 4.10 A increased from 3.86 A): 1 out of 7 assignments used, quality = 0.87: HB3 ASP 65 + QD2 LEU 95 OK 87 88 100 100 1.9-4.0 1.8/8382=70, 8384=60...(20) HB3 ASP 65 - QD2 LEU 72 far 0 64 0 - 5.7-6.9 HB2 PHE 67 - QD2 LEU 95 far 0 98 0 - 6.8-7.0 HB2 PHE 67 - QD2 LEU 72 far 0 75 0 - 8.0-8.4 HB2 PHE 67 - QG2 THR 74 far 0 87 0 - 9.0-9.3 HE2 LYS 34 - QG2 THR 74 far 0 46 0 - 9.9-13.2 HB3 ASN 128 - QD1 LEU 79 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8732 from aliabs.peaks (3.64, 0.80, 22.65 ppm; 3.65 A): 4 out of 8 assignments used, quality = 0.99: HA2 GLY 94 + QD2 LEU 95 OK 85 95 100 90 4.0-4.2 3.5/7119=54, 3.0/9049=29...(12) HA THR 92 + QD2 LEU 95 OK 75 76 100 98 3.1-3.4 9067/2.1=42...(23) HA2 GLY 94 + QD2 LEU 72 OK 70 71 100 99 3.0-3.3 9053=76, ~9258=40...(13) HA ARG 109 + QD1 LEU 79 OK 51 57 100 90 2.0-3.0 9271=36, 2.9/9934=19...(18) HA THR 92 - QD2 LEU 72 far 0 54 0 - 5.7-6.0 HA ARG 109 - QD2 LEU 95 far 0 54 0 - 8.5-9.4 HA ARG 109 - QG2 THR 74 far 0 44 0 - 9.1-9.7 HA THR 92 - QD1 LEU 79 far 0 81 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8733 from aliabs.peaks (4.00, 0.80, 22.65 ppm; 3.75 A): 3 out of 16 assignments used, quality = 0.99: HA LEU 69 + QD2 LEU 95 OK 94 94 100 100 2.6-2.8 2.9/8466=66, 9066/2.1=56...(30) HA MET 113 + QD1 LEU 79 OK 84 100 85 98 3.5-4.7 8729/2.1=55, 3.0/9316=48...(20) HA LEU 69 + QD2 LEU 72 OK 50 70 85 84 4.1-4.4 2009/3.2=32...(12) HA GLU 75 - QG2 THR 74 far 0 72 0 - 5.4-5.4 HA LEU 69 - QG2 THR 74 far 0 82 0 - 6.2-6.6 HA LEU 69 - QD1 LEU 79 far 0 97 0 - 6.6-7.1 HA GLU 75 - QD2 LEU 72 far 0 61 0 - 6.7-6.9 HB3 SER 127 - QD1 LEU 79 far 0 100 0 - 6.7-8.2 HA LYS 114 - QD1 LEU 79 far 0 100 0 - 7.3-8.2 HB3 SER 127 - QG2 THR 74 far 0 87 0 - 7.6-8.4 HA MET 113 - QG2 THR 74 far 0 87 0 - 8.0-8.7 HA GLU 122 - QG2 THR 74 far 0 77 0 - 8.6-9.4 HA VAL 63 - QD2 LEU 95 far 0 69 0 - 8.7-9.0 HB3 SER 138 - QD1 LEU 79 far 0 100 0 - 9.5-10.2 HA GLU 75 - QD2 LEU 95 far 0 84 0 - 9.9-10.1 HA GLU 75 - QD1 LEU 79 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 8734 from aliabs.peaks (2.25, 0.64, 26.93 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 79 OK 100 100 100 100 1.7-4.0 9326=100, 1.8/8725=73...(18) HB3 MET 113 + QD2 LEU 79 OK 78 78 100 100 1.9-4.0 3.0/9326=60, 3.0/8725=57...(22) HG2 GLU 131 - QD2 LEU 79 far 0 71 0 - 7.0-9.3 HG3 PRO 129 - QD2 LEU 79 far 0 93 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 8735 from aliabs.peaks (1.98, 0.64, 26.93 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.68: QE MET 113 + QD2 LEU 79 OK 68 68 100 100 2.3-3.9 9577/8738=71...(22) HB2 GLN 111 - QD2 LEU 79 far 0 90 0 - 6.6-7.6 HB3 ARG 124 - QD2 LEU 79 far 0 92 0 - 7.8-8.7 HB3 GLU 122 - QD2 LEU 79 far 0 65 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 8736 from aliabs.peaks (1.76, 0.64, 26.93 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HB ILE 83 - QD2 LEU 79 far 0 93 0 - 5.9-6.3 HB2 GLU 81 - QD2 LEU 79 far 0 87 0 - 7.3-7.6 HG LEU 66 - QD2 LEU 79 far 0 100 0 - 9.9-10.4 Violated in 20 structures by 1.08 A. Peak 8737 from aliabs.peaks (0.95, 0.64, 26.93 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 91 - QD2 LEU 79 far 0 99 0 - 6.6-7.0 HB2 LEU 108 - QD2 LEU 79 far 0 71 0 - 6.6-7.7 QG2 THR 51 - QD2 LEU 79 far 0 90 0 - 7.8-8.7 QG1 VAL 53 - QD2 LEU 79 far 0 89 0 - 9.6-10.6 Violated in 20 structures by 1.10 A. Peak 8738 from aliabs.peaks (0.40, 0.64, 26.93 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + QD2 LEU 79 OK 98 98 100 100 1.8-2.2 10979/2.1=51...(28) HG3 LYS 123 - QD2 LEU 79 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 8739 from aliabs.peaks (0.11, 0.64, 26.93 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.89: QG1 VAL 73 + QD2 LEU 79 OK 89 89 100 100 3.7-4.0 8715/3.8=71, 8591/3.1=59...(18) Violated in 0 structures by 0.00 A. Peak 8742 from aliabs.peaks (0.68, 3.13, 67.65 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HA VAL 80 OK 100 100 100 100 1.7-2.4 9984/2426=63...(23) Violated in 0 structures by 0.00 A. Peak 8743 from aliabs.peaks (0.42, 3.13, 67.65 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HA VAL 80 OK 99 99 100 100 4.6-5.1 8756/2426=100...(33) QG2 VAL 82 + HA VAL 80 OK 83 83 100 100 5.8-6.1 4.4/2411=90, 8714/4.8=86...(14) Violated in 0 structures by 0.00 A. Peak 8744 from aliabs.peaks (1.30, 3.13, 67.65 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 79 + HA VAL 80 OK 98 99 100 99 3.0-3.6 ~6860=49, 2542/8742=40...(18) HG12 ILE 83 + HA VAL 80 OK 85 85 100 100 4.1-4.7 2.1/8742=96, 3.0/2412=81...(20) HG LEU 87 - HA VAL 80 far 0 98 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 8745 from aliabs.peaks (1.52, 3.13, 67.65 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 135 + HA VAL 80 OK 93 93 100 100 2.6-2.8 9646=89, 9627/3.2=69...(21) HB3 LEU 79 + HA VAL 80 OK 66 71 100 94 4.2-4.5 8753/2426=28...(18) HG3 LYS 85 - HA VAL 80 far 0 100 0 - 7.2-7.7 HG3 LYS 76 - HA VAL 80 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8746 from aliabs.peaks (4.06, 3.13, 67.65 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.90: HA LEU 132 + HA VAL 80 OK 90 90 100 100 2.9-3.3 8748/2426=97...(23) Violated in 0 structures by 0.00 A. Peak 8747 from aliabs.peaks (3.84, 0.91, 24.85 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 127 + QG2 VAL 80 OK 100 100 100 100 2.0-3.3 9520=74, 1.8/9991=72...(16) HA GLN 133 - QG2 VAL 80 far 0 100 0 - 5.5-5.7 HA THR 110 - QG2 VAL 80 far 0 63 0 - 8.3-9.6 HD2 PRO 118 - QG2 VAL 80 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 8748 from aliabs.peaks (4.07, 0.91, 24.85 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 132 + QG2 VAL 80 OK 97 97 100 100 1.7-1.9 11616=55, 4511/8755=53...(23) HD3 PRO 118 - QG2 VAL 80 far 0 78 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8750 from aliabs.peaks (2.46, 0.91, 24.85 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.87: HG3 GLU 131 + QG2 VAL 80 OK 80 100 80 100 2.1-5.3 1.8/8751=68, 2.9/8752=47...(29) HB3 GLU 131 + QG2 VAL 80 OK 37 92 40 100 3.5-4.8 1.8/8752=57, 2.9/8751=54...(31) Violated in 3 structures by 0.01 A. Peak 8751 from aliabs.peaks (2.27, 0.91, 24.85 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.98: HG2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 2.2-4.4 1.8/8750=56, 2.9/8752=54...(28) HG2 MET 113 - QG2 VAL 80 far 0 93 0 - 5.0-7.5 HB3 MET 113 - QG2 VAL 80 far 0 99 0 - 5.5-8.0 HG3 GLU 120 - QG2 VAL 80 far 0 73 0 - 6.1-6.9 HG2 GLU 120 - QG2 VAL 80 far 0 87 0 - 6.1-7.7 HG3 GLU 81 - QG2 VAL 80 far 0 63 0 - 6.5-6.8 HG3 PRO 129 - QG2 VAL 80 far 0 100 0 - 6.6-7.0 Violated in 4 structures by 0.04 A. Peak 8752 from aliabs.peaks (2.08, 0.91, 24.85 ppm; 4.55 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 2.4-4.5 10404/2.1=84, 10291=76...(27) HB2 PRO 129 - QG2 VAL 80 far 0 97 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 8753 from aliabs.peaks (1.52, 0.91, 24.85 ppm; 3.40 A increased from 3.20 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 135 + QG2 VAL 80 OK 93 93 100 100 3.2-3.5 9627/2.1=74...(18) HB3 LEU 79 + QG2 VAL 80 OK 63 71 100 89 3.1-3.4 4.1/6865=38...(18) HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 7.7-8.3 HG3 LYS 76 - QG2 VAL 80 far 0 98 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8754 from aliabs.peaks (1.27, 0.91, 24.85 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QG2 VAL 80 OK 100 100 100 100 1.7-1.9 1.8/9987=65, 3.2/8755=60...(29) Violated in 0 structures by 0.00 A. Peak 8755 from aliabs.peaks (0.59, 0.91, 24.85 ppm; 2.83 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 132 + QG2 VAL 80 OK 93 93 100 100 2.0-2.4 9600=86, 2.1/9596=47...(28) Violated in 0 structures by 0.00 A. Peak 8756 from aliabs.peaks (0.41, 0.91, 24.85 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QG2 VAL 80 OK 100 100 100 100 3.0-3.5 9596=100, 2.1/8755=82...(30) QG2 VAL 82 - QG2 VAL 80 far 0 60 0 - 6.2-6.5 Violated in 1 structures by 0.00 A. Peak 8757 from aliabs.peaks (2.74, 0.81, 21.79 ppm; 4.57 A): 3 out of 21 assignments used, quality = 0.94: HB2 ASN 84 + QG1 VAL 80 OK 84 85 100 99 3.7-5.0 3.5/8765=79, 3.5/8847=58...(10) HB3 TYR 70 + QG2 THR 74 OK 43 54 100 81 4.2-4.7 3.0/8761=79, 4.4/8493=7 HB3 GLU 120 + QG2 THR 74 OK 38 49 100 77 3.6-5.0 3.6/9438=37, 3.0/8618=28...(6) HE2 LYS 76 - QD2 LEU 72 poor 10 42 25 - 5.0-6.9 HE3 LYS 76 - QD2 LEU 72 far 2 36 5 - 4.9-7.6 HB3 GLU 120 - QD2 LEU 126 far 0 80 0 - 6.2-7.0 HG3 MET 113 - QG1 VAL 80 far 0 100 0 - 6.7-9.5 HB3 TYR 70 - QD2 LEU 72 far 0 40 0 - 7.0-7.7 HB3 ASP 137 - QG1 VAL 80 far 0 92 0 - 7.3-7.9 HB2 ASN 96 - QD2 LEU 72 far 0 48 0 - 7.7-8.3 HE3 LYS 76 - QG2 THR 74 far 0 49 0 - 8.2-9.9 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 8.3-9.9 HG3 MET 113 - QG2 THR 74 far 0 63 0 - 8.4-11.2 HE2 LYS 76 - QG2 THR 74 far 0 56 0 - 8.5-9.9 HB3 TYR 70 - QD2 LEU 126 far 0 85 0 - 8.9-9.6 HB2 PHE 38 - QG2 THR 74 far 0 41 0 - 8.9-9.6 HE3 LYS 76 - QD2 LEU 126 far 0 80 0 - 9.2-10.5 HE2 LYS 76 - QD2 LEU 126 far 0 88 0 - 9.7-10.5 HB2 ASN 84 - QD2 LEU 126 far 0 78 0 - 9.9-11.1 HB2 PHE 38 - QD2 LEU 72 far 0 30 0 - 9.9-10.3 HB3 GLU 120 - QD2 LEU 72 far 0 36 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 8759 from aliabs.peaks (2.07, 0.81, 21.79 ppm; 3.92 A increased from 3.69 A): 1 out of 6 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 2.0-4.4 10404=72, 1.8/9557=53...(22) HB2 PRO 129 - QG1 VAL 80 far 0 81 0 - 8.0-8.3 HA ARG 35 - QD2 LEU 72 far 0 47 0 - 9.2-9.8 HB2 GLU 131 - QD2 LEU 126 far 0 76 0 - 9.3-11.3 HG2 GLU 122 - QG2 THR 74 far 0 35 0 - 9.7-10.7 HA ARG 35 - QG2 THR 74 far 0 63 0 - 9.8-10.9 Violated in 1 structures by 0.02 A. Peak 8760 from aliabs.peaks (1.29, 0.81, 21.79 ppm; 4.00 A increased from 3.77 A): 1 out of 13 assignments used, quality = 0.65: HB2 LEU 132 + QG1 VAL 80 OK 65 65 100 100 3.6-3.8 8754/2.1=68, ~9987=53...(42) HG LEU 79 - QG1 VAL 80 far 0 89 0 - 4.7-5.2 HG LEU 79 - QG2 THR 74 far 0 51 0 - 7.4-7.8 HG LEU 87 - QD2 LEU 72 far 0 34 0 - 7.6-10.1 HB3 LEU 97 - QD2 LEU 72 far 0 24 0 - 7.9-8.6 HG LEU 87 - QG1 VAL 80 far 0 83 0 - 8.1-10.2 QG2 THR 99 - QD2 LEU 72 far 0 29 0 - 8.9-9.9 QB ALA 104 - QD2 LEU 72 far 0 48 0 - 8.9-9.5 HB2 LEU 132 - QG2 THR 74 far 0 35 0 - 9.1-9.6 HG LEU 79 - QD2 LEU 126 far 0 82 0 - 9.1-9.7 HG LEU 87 - QG2 THR 74 far 0 46 0 - 9.1-10.3 HB2 LEU 132 - QD2 LEU 126 far 0 59 0 - 9.5-10.0 HG LEU 87 - QD2 LEU 126 far 0 76 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8761 from aliabs.peaks (4.33, 0.81, 21.79 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.46: HA TYR 70 + QG2 THR 74 OK 46 54 100 86 2.7-3.1 8480=54, 6771/6782=33...(10) HA TYR 70 - QD2 LEU 72 far 0 40 0 - 6.4-6.7 HA TYR 70 - QD2 LEU 126 far 0 85 0 - 7.4-7.9 HA ARG 89 - QD2 LEU 72 far 0 23 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 8762 from aliabs.peaks (4.31, 0.91, 24.85 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.46: HA3 GLY 78 + QG2 VAL 80 OK 46 60 100 76 5.6-6.0 3.6/9963=74, 8709/2.1=7 HA PRO 118 - QG2 VAL 80 far 0 96 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 8764 from aliabs.peaks (6.56, 0.91, 24.85 ppm; 4.47 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + QG2 VAL 80 OK 99 100 100 99 3.8-4.4 9571/9596=70, 10299=59...(6) Violated in 0 structures by 0.00 A. Peak 8765 from aliabs.peaks (6.64, 0.81, 21.79 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8768 from aliabs.peaks (4.36, 2.15, 35.27 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.93: HA3 GLY 77 + HG2 GLU 81 OK 93 93 100 100 1.8-2.1 1.8/8769=81, 8773/1.8=77...(17) Violated in 0 structures by 0.00 A. Peak 8769 from aliabs.peaks (3.51, 2.15, 35.27 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 77 + HG2 GLU 81 OK 99 99 100 100 3.5-3.9 1.8/8768=91, 8684=77...(18) Violated in 0 structures by 0.00 A. Peak 8770 from aliabs.peaks (2.96, 2.15, 35.27 ppm; 6.35 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 85 + HG2 GLU 81 OK 97 97 100 100 2.8-5.2 3.5/8779=95, 3.5/8780=91...(31) HE3 LYS 85 + HG2 GLU 81 OK 90 90 100 100 2.1-5.5 3.5/8779=95, 3.5/8780=91...(31) Violated in 0 structures by 0.00 A. Peak 8771 from aliabs.peaks (3.51, 2.29, 35.27 ppm; 5.35 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.93: HA2 GLY 77 + HG3 GLU 81 OK 93 93 100 100 5.0-5.2 1.8/8773=100...(17) Violated in 0 structures by 0.00 A. Peak 8773 from aliabs.peaks (4.36, 2.29, 35.27 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.93: HA3 GLY 77 + HG3 GLU 81 OK 93 93 100 100 3.4-3.6 8768/1.8=90, 9973=89...(16) Violated in 0 structures by 0.00 A. Peak 8779 from aliabs.peaks (1.53, 2.15, 35.27 ppm; 4.27 A increased from 4.01 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 85 + HG2 GLU 81 OK 100 100 100 100 3.6-4.2 1.8/8780=67, 10043=58...(31) HG3 LYS 76 - HG2 GLU 81 far 0 100 0 - 6.5-6.9 HD2 LYS 76 - HG2 GLU 81 far 0 92 0 - 6.6-7.4 QB ALA 135 - HG2 GLU 81 far 0 98 0 - 7.3-7.7 HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 8780 from aliabs.peaks (1.33, 2.15, 35.27 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 85 + HG2 GLU 81 OK 100 100 100 100 4.2-4.6 1.8/8779=91, 10042=83...(30) HG LEU 87 - HG2 GLU 81 far 0 85 0 - 5.5-7.3 HD3 LYS 76 - HG2 GLU 81 far 0 60 0 - 6.3-8.3 HG LEU 79 - HG2 GLU 81 far 0 78 0 - 9.3-9.9 HG12 ILE 83 - HG2 GLU 81 far 0 98 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8781 from aliabs.peaks (0.71, 2.15, 35.27 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 87 + HG2 GLU 81 OK 90 90 100 100 3.7-4.4 8892=76, 10061/3.0=70...(18) QD2 LEU 87 - HG2 GLU 81 far 0 100 0 - 5.4-6.2 QD1 ILE 83 - HG2 GLU 81 far 0 65 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 8782 from aliabs.peaks (0.42, 2.15, 35.27 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 82 + HG2 GLU 81 OK 92 92 100 100 4.8-5.0 8882/8781=98...(19) Violated in 0 structures by 0.00 A. Peak 8783 from aliabs.peaks (0.43, 1.74, 29.11 ppm; 4.55 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 82 + HB2 GLU 81 OK 98 98 100 100 4.1-4.3 6896/4.6=63, 11567=51...(21) QG2 VAL 82 + HB3 GLU 81 OK 83 83 100 100 3.1-3.3 8882/10061=72...(20) QG2 VAL 82 - HB3 ARG 109 far 0 37 0 - 6.5-8.2 QD2 LEU 132 - HB3 ARG 109 far 0 29 0 - 6.8-7.8 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 8.1-10.3 QD2 LEU 132 - HB2 GLU 81 far 0 85 0 - 8.3-9.0 QD2 LEU 132 - HB3 GLU 81 far 0 68 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8784 from aliabs.peaks (0.79, 1.74, 29.11 ppm; 4.76 A increased from 4.48 A): 2 out of 20 assignments used, quality = 0.95: QG1 VAL 80 + HB2 GLU 81 OK 92 93 100 98 4.9-5.0 9970/3.0=68, 6874/4.0=65...(10) QD1 LEU 79 + HB3 ARG 109 OK 38 38 100 100 3.6-4.7 9271/3.0=81, ~8728=40...(24) QD2 LEU 126 - HB2 GLU 81 far 0 93 0 - 5.4-5.8 QD1 ILE 136 - HB3 ARG 109 far 0 30 0 - 5.4-6.1 QG1 VAL 80 - HB3 GLU 81 far 0 76 0 - 5.6-5.8 QG2 VAL 73 - HB3 ARG 109 far 0 28 0 - 5.9-7.3 QD1 LEU 79 - HB2 GLU 81 far 0 99 0 - 6.2-6.5 QD2 LEU 126 - HB3 GLU 81 far 0 76 0 - 6.3-6.7 QD1 LEU 79 - HB3 GLU 81 far 0 85 0 - 6.3-6.5 QG2 VAL 73 - HB3 GLU 81 far 0 66 0 - 6.4-6.6 QG2 THR 74 - HB2 GLU 81 far 0 99 0 - 6.6-6.9 QG2 VAL 73 - HB2 GLU 81 far 0 83 0 - 6.7-7.0 QG2 THR 74 - HB3 GLU 81 far 0 84 0 - 7.2-7.4 QG1 VAL 80 - HB3 ARG 109 far 0 33 0 - 8.0-8.9 QD1 LEU 72 - HB3 GLU 81 far 0 59 0 - 8.3-8.7 QD1 ILE 136 - HB2 GLU 81 far 0 89 0 - 8.4-8.7 QD1 ILE 136 - HB3 GLU 81 far 0 71 0 - 8.9-9.1 QD1 LEU 72 - HB2 GLU 81 far 0 76 0 - 9.2-9.6 QD1 LEU 108 - HB3 GLU 81 far 0 48 0 - 9.3-9.9 QD2 LEU 95 - HB3 ARG 109 far 0 39 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 8785 from aliabs.peaks (0.68, 1.74, 29.11 ppm; 5.58 A): 2 out of 4 assignments used, quality = 0.59: QD1 ILE 83 + HB3 ARG 109 OK 39 39 100 100 4.0-4.8 10030/3.6=88, ~9861=68...(14) QD1 ILE 83 + HB2 GLU 81 OK 33 100 45 73 5.9-6.7 8775/4.0=53, 10028/8767=42 QD1 ILE 83 - HB3 GLU 81 far 0 87 0 - 6.2-6.9 QD2 LEU 39 - HD2 LYS 36 far 0 80 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 8786 from aliabs.peaks (1.55, 2.29, 35.27 ppm; 4.30 A): 3 out of 8 assignments used, quality = 1.00: HD2 LYS 85 + HG3 GLU 81 OK 92 92 100 100 2.2-4.2 3.0/8787=51, ~8779=43...(30) HG3 LYS 85 + HG3 GLU 81 OK 78 78 100 100 3.2-4.1 8779/1.8=75, 1.8/8787=60...(30) HD3 LYS 85 + HG3 GLU 81 OK 72 76 95 100 2.6-4.9 3.0/8787=51, ~8779=43...(35) QB ALA 135 - HG3 GLU 81 far 0 95 0 - 6.1-6.5 HB2 LEU 126 - HG3 GLU 81 far 0 89 0 - 6.6-7.3 HG3 LYS 76 - HG3 GLU 81 far 0 87 0 - 7.5-8.2 HD2 LYS 76 - HG3 GLU 81 far 0 99 0 - 8.1-9.0 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 8787 from aliabs.peaks (1.32, 2.29, 35.27 ppm; 5.48 A): 1 out of 4 assignments used, quality = 0.92: HG2 LYS 85 + HG3 GLU 81 OK 92 92 100 100 3.3-3.9 8780/1.8=87, ~8779=82...(31) HG LEU 87 - HG3 GLU 81 poor 20 99 20 - 5.9-8.1 HG LEU 79 - HG3 GLU 81 far 0 97 0 - 8.9-9.4 HG12 ILE 83 - HG3 GLU 81 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 8789 from aliabs.peaks (0.72, 2.29, 35.27 ppm; 5.56 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG3 GLU 81 OK 100 100 100 100 4.6-5.0 8781/1.8=98...(14) QD2 LEU 87 + HG3 GLU 81 OK 69 99 70 100 5.8-6.6 ~8781=77, ~8892=75...(17) Violated in 0 structures by 0.00 A. Peak 8790 from aliabs.peaks (0.42, 2.29, 35.27 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 82 + HG3 GLU 81 OK 83 83 100 100 5.4-5.6 3.2/6892=95...(22) QD2 LEU 132 - HG3 GLU 81 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8794 from aliabs.peaks (-1.12, 3.14, 58.71 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA LEU 79 OK 100 100 100 100 4.5-4.7 2.1/10006=89...(16) Violated in 0 structures by 0.00 A. Peak 8795 from aliabs.peaks (0.11, 1.39, 30.17 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 73 + HB VAL 82 OK 98 98 100 100 3.3-3.6 8797/2.1=99, 8590=93...(33) QG1 VAL 73 - HB2 ARG 109 far 0 62 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 8796 from aliabs.peaks (0.11, -1.11, 18.38 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.92: QG1 VAL 73 + QG1 VAL 82 OK 92 92 100 100 4.0-4.3 8797/2.1=97...(33) Violated in 0 structures by 0.00 A. Peak 8797 from aliabs.peaks (0.11, 0.44, 24.59 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.90: QG1 VAL 73 + QG2 VAL 82 OK 90 90 100 100 2.2-2.6 8585=85, 2.1/8594=56...(38) QG1 VAL 73 - HG2 LYS 114 far 0 77 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8798 from aliabs.peaks (0.73, 0.44, 24.59 ppm; 3.06 A increased from 2.88 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 87 + QG2 VAL 82 OK 98 98 100 100 2.5-3.0 8882=79, 2.1/11566=42...(45) QD2 LEU 87 + QG2 VAL 82 OK 60 81 75 100 1.6-4.6 2.1/8882=57...(41) QD2 LEU 108 - QG2 VAL 82 far 0 73 0 - 6.1-6.9 QD2 LEU 108 - HG2 LYS 114 far 0 61 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 8799 from aliabs.peaks (1.08, 0.44, 24.59 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.92: HG13 ILE 91 + QG2 VAL 82 OK 85 85 100 100 2.5-2.8 2.1/8813=75, 8809/2.1=50...(25) HG3 LYS 114 + HG2 LYS 114 OK 49 49 100 100 1.8-1.8 1.8=100 HB2 LEU 116 - HG2 LYS 114 far 0 51 0 - 7.7-9.3 HB2 LEU 116 - QG2 VAL 82 far 0 63 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 8800 from aliabs.peaks (1.19, 0.44, 24.59 ppm; 3.56 A): 1 out of 9 assignments used, quality = 0.78: HG2 LYS 76 + QG2 VAL 82 OK 78 78 100 100 3.0-3.3 1.8/11568=78...(24) HB2 LEU 72 - QG2 VAL 82 far 0 99 0 - 4.4-4.5 QD1 LEU 69 - QG2 VAL 82 far 0 99 0 - 5.3-5.5 HB3 LEU 108 - QG2 VAL 82 far 0 100 0 - 5.9-6.3 QG2 THR 107 - HG2 LYS 114 far 0 54 0 - 6.2-8.7 QD1 LEU 69 - HG2 LYS 114 far 0 87 0 - 8.8-11.1 QG2 THR 107 - QG2 VAL 82 far 0 65 0 - 8.9-9.7 HB3 LEU 108 - HG2 LYS 114 far 0 90 0 - 8.9-11.6 HG13 ILE 56 - HG2 LYS 114 far 0 83 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 8801 from aliabs.peaks (1.88, 0.44, 24.59 ppm; 3.44 A): 1 out of 10 assignments used, quality = 0.88: HB3 LYS 76 + QG2 VAL 82 OK 88 89 100 100 1.9-2.2 3.0/11568=55...(25) HB3 GLN 111 - HG2 LYS 114 far 0 65 0 - 4.3-7.3 HB3 LYS 85 - QG2 VAL 82 far 0 97 0 - 5.6-6.7 HG LEU 69 - QG2 VAL 82 far 0 90 0 - 5.7-6.0 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 6.8-7.2 HB3 LEU 126 - QG2 VAL 82 far 0 92 0 - 6.9-7.7 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 7.8-8.7 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 8.7-9.2 HG LEU 69 - HG2 LYS 114 far 0 77 0 - 9.2-11.6 HB3 LEU 69 - HG2 LYS 114 far 0 49 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 8802 from aliabs.peaks (2.12, 0.44, 24.59 ppm; 4.53 A increased from 4.27 A): 1 out of 6 assignments used, quality = 1.00: HB VAL 73 + QG2 VAL 82 OK 100 100 100 100 4.0-4.3 2.1/8585=98, 2.1/8594=95...(32) HG2 GLN 111 - HG2 LYS 114 far 9 86 10 - 4.8-8.3 HB2 GLU 75 - QG2 VAL 82 far 0 97 0 - 6.5-6.7 HG3 PRO 118 - HG2 LYS 114 far 0 56 0 - 7.6-10.9 HG2 PRO 118 - HG2 LYS 114 far 0 84 0 - 8.5-11.2 HB VAL 53 - HG2 LYS 114 far 0 84 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8803 from aliabs.peaks (2.77, 0.44, 24.59 ppm; 4.23 A): 3 out of 7 assignments used, quality = 0.99: HE2 LYS 114 + HG2 LYS 114 OK 90 90 100 100 2.7-4.1 3.7=100 HE2 LYS 76 + QG2 VAL 82 OK 72 97 75 100 4.1-5.4 3.9/11568=62...(20) HE3 LYS 76 + QG2 VAL 82 OK 60 99 60 100 4.0-5.6 3.9/11568=62...(19) HG3 MET 113 - HG2 LYS 114 far 7 71 10 - 2.6-7.3 HG3 GLN 111 - HG2 LYS 114 far 0 75 0 - 5.0-8.0 HB3 ASN 84 - QG2 VAL 82 far 0 71 0 - 6.2-7.9 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 8804 from aliabs.peaks (3.19, 0.44, 24.59 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.95: HA VAL 73 + QG2 VAL 82 OK 95 95 100 100 1.8-2.0 8583=91, 3.2/8585=59...(41) HB3 TYR 117 - HG2 LYS 114 far 0 51 0 - 4.6-7.3 HB3 TYR 117 - QG2 VAL 82 far 0 63 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 8805 from aliabs.peaks (3.17, -1.11, 18.38 ppm; 4.62 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.71: HA LEU 79 + QG1 VAL 82 OK 71 71 100 100 4.5-4.7 9987/2.1=84, 4.0/9941=59...(15) HD2 ARG 144 - QG1 VAL 82 far 0 85 0 - 9.2-19.9 HD3 ARG 144 - QG1 VAL 82 far 0 73 0 - 9.6-19.5 HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 9.9-10.5 Violated in 3 structures by 0.01 A. Peak 8806 from aliabs.peaks (1.91, -1.11, 18.38 ppm; 5.37 A): 2 out of 10 assignments used, quality = 1.00: HB2 LYS 86 + QG1 VAL 82 OK 98 99 100 99 5.2-5.8 6992/8877=80...(7) HG13 ILE 83 + QG1 VAL 82 OK 92 92 100 100 3.1-4.0 11115/2.1=89...(18) HB2 ARG 89 - QG1 VAL 82 far 4 85 5 - 5.9-7.3 HB3 ARG 89 - QG1 VAL 82 far 0 93 0 - 6.4-7.4 HB3 LEU 69 - QG1 VAL 82 far 0 98 0 - 7.2-7.7 QE MET 68 - QG1 VAL 82 far 0 100 0 - 8.1-8.5 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 8.5-8.8 HB ILE 136 - QG1 VAL 82 far 0 81 0 - 9.2-9.7 HB ILE 101 - QG1 VAL 82 far 0 97 0 - 9.6-10.2 HB3 GLN 111 - QG1 VAL 82 far 0 90 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8807 from aliabs.peaks (1.58, -1.11, 18.38 ppm; 5.25 A increased from 4.20 A): 2 out of 8 assignments used, quality = 0.95: HG2 ARG 109 + QG1 VAL 82 OK 82 93 100 88 4.4-5.5 4.3/9974=42...(11) HG3 ARG 109 + QG1 VAL 82 OK 74 100 100 74 4.7-5.7 4.3/9974=42...(6) HD2 LYS 85 - QG1 VAL 82 far 0 97 0 - 5.9-6.6 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 6.2-6.6 HD3 LYS 85 - QG1 VAL 82 far 0 100 0 - 6.2-7.1 HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 6.8-6.9 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 9.3-10.2 HB2 LEU 97 - QG1 VAL 82 far 0 60 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8808 from aliabs.peaks (1.22, -1.11, 18.38 ppm; 4.56 A increased from 4.05 A): 2 out of 3 assignments used, quality = 0.96: HB3 LEU 87 + QG1 VAL 82 OK 93 93 100 100 3.5-4.7 1.8/8881=78, 8879=76...(32) HB3 LEU 108 + QG1 VAL 82 OK 44 60 100 73 4.3-4.8 1.8/8811=34, 4.4/9974=31...(6) QG2 THR 107 - QG1 VAL 82 far 0 99 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 8809 from aliabs.peaks (1.05, -1.11, 18.38 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.92: HG13 ILE 91 + QG1 VAL 82 OK 92 92 100 100 2.0-2.5 2.1/11029=97, 11028=87...(21) QD2 LEU 69 - QG1 VAL 82 far 0 60 0 - 6.0-6.4 HB2 LEU 116 - QG1 VAL 82 far 0 99 0 - 8.1-9.0 QG2 THR 110 - QG1 VAL 82 far 0 100 0 - 8.7-9.3 QD2 LEU 116 - QG1 VAL 82 far 0 92 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8810 from aliabs.peaks (0.73, -1.11, 18.38 ppm; 4.02 A increased from 3.39 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.3-4.1 8883=89, 8882/2.1=87...(36) QD2 LEU 87 + QG1 VAL 82 OK 92 92 100 100 1.6-4.4 2.1/8883=67, 3.1/8808=67...(41) Violated in 0 structures by 0.00 A. Peak 8811 from aliabs.peaks (0.93, -1.11, 18.38 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.97: QG2 ILE 91 + QG1 VAL 82 OK 92 92 100 100 3.8-4.2 11026=87, 3.3/11029=83...(23) HB2 LEU 108 + QG1 VAL 82 OK 68 100 75 91 4.8-6.0 10547/9984=35...(11) QG2 VAL 80 - QG1 VAL 82 far 0 71 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 8812 from aliabs.peaks (0.31, -1.11, 18.38 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 8813 from aliabs.peaks (0.30, 0.44, 24.59 ppm; 3.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 8814 from aliabs.peaks (0.76, 1.39, 30.17 ppm; 4.74 A): 1 out of 11 assignments used, quality = 0.97: QG2 VAL 73 + HB VAL 82 OK 97 97 100 100 3.5-3.9 8594/2.1=93...(32) QD1 LEU 108 - HB2 ARG 109 far 7 66 10 - 4.9-6.4 QD1 ILE 136 - HB2 ARG 109 far 3 57 5 - 5.2-6.1 QD1 LEU 108 - HB VAL 82 far 0 100 0 - 5.7-6.3 QD2 LEU 108 - HB2 ARG 109 far 0 66 0 - 6.1-7.3 QG2 VAL 73 - HB2 ARG 109 far 0 60 0 - 6.1-7.6 QD1 ILE 136 - HB VAL 82 far 0 93 0 - 7.0-7.3 QD2 LEU 108 - HB VAL 82 far 0 100 0 - 7.3-8.1 QD1 LEU 72 - HB VAL 82 far 0 99 0 - 7.9-8.3 QD2 LEU 72 - HB2 ARG 35 far 0 42 0 - 8.1-10.8 QD2 LEU 72 - HB VAL 82 far 0 60 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 8815 from aliabs.peaks (0.73, 2.99, 66.39 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HA VAL 82 OK 100 100 100 100 2.0-3.1 8895=56, 8882/2492=54...(40) QD2 LEU 87 + HA VAL 82 OK 69 92 75 100 1.6-4.3 2.1/8895=38...(39) QD2 LEU 87 - HA VAL 71 far 0 48 0 - 9.5-12.0 QD1 LEU 87 - HA VAL 71 far 0 57 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8816 from aliabs.peaks (1.28, 2.99, 66.39 ppm; 4.10 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 104 - HA VAL 82 far 0 89 0 - 10.0-10.5 Violated in 20 structures by 6.07 A. Peak 8818 from aliabs.peaks (1.57, 2.99, 66.39 ppm; 4.56 A increased from 4.30 A): 2 out of 11 assignments used, quality = 0.91: HD2 LYS 85 + HA VAL 82 OK 88 100 100 88 4.1-4.9 3.6/2580=55, 5.7/6949=39...(8) HD3 LYS 85 + HA VAL 82 OK 21 100 25 85 4.8-5.6 3.6/2580=55, 5.7/6949=39...(7) HD2 LYS 76 - HA VAL 82 far 0 68 0 - 6.4-7.0 HG3 ARG 124 - HA VAL 71 far 0 50 0 - 6.5-8.0 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 7.2-8.4 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 7.6-8.7 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 8.1-8.4 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 8.3-8.4 HD2 LYS 76 - HA VAL 71 far 0 32 0 - 8.6-9.1 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 9.5-10.4 HB2 LEU 79 - HA VAL 71 far 0 34 0 - 9.8-10.2 Violated in 1 structures by 0.00 A. Peak 8819 from aliabs.peaks (3.67, 0.44, 24.59 ppm; 5.63 A increased from 5.30 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG2 VAL 82 OK 100 100 100 100 5.4-5.4 9988/2.1=99, 9992/2.1=97...(16) HA THR 92 - QG2 VAL 82 far 0 98 0 - 7.9-8.2 HA2 GLY 94 - QG2 VAL 82 far 0 81 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8820 from aliabs.peaks (4.03, 0.44, 24.59 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 81 + QG2 VAL 82 OK 100 100 100 100 5.1-5.1 3.6/6896=92, 2.9/8776=74...(22) HA LYS 114 + HG2 LYS 114 OK 51 51 100 100 2.4-3.6 3.6=100 HA LEU 69 - QG2 VAL 82 far 0 83 0 - 5.9-6.2 HB THR 107 - HG2 LYS 114 far 0 91 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 8821 from aliabs.peaks (4.15, 0.44, 24.59 ppm; 4.68 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 76 + QG2 VAL 82 OK 99 99 100 100 4.3-4.7 8653=96, 2.9/8801=86...(24) HA LEU 126 - QG2 VAL 82 far 0 100 0 - 8.9-9.9 HA GLU 120 - QG2 VAL 82 far 0 92 0 - 9.1-10.1 Violated in 1 structures by 0.00 A. Peak 8822 from aliabs.peaks (4.64, 0.44, 24.59 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.80: HA GLN 111 + HG2 LYS 114 OK 73 73 100 99 1.9-4.8 3741/2.9=61, 3753/2.9=57...(12) HA LEU 87 + QG2 VAL 82 OK 25 100 25 100 4.6-5.6 3.0/8876=71, 4.0/8882=68...(23) Violated in 1 structures by 0.00 A. Peak 8823 from aliabs.peaks (6.79, 0.44, 24.59 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.91: H LYS 76 + QG2 VAL 82 OK 71 71 100 100 3.7-3.9 4.0/8801=99, 3.0/8821=99...(22) QE TYR 112 + QG2 VAL 82 OK 71 71 100 100 5.1-5.5 8550/8802=81...(8) QE TYR 112 - HG2 LYS 114 far 0 58 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 8824 from aliabs.peaks (3.67, -1.11, 18.38 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 82 OK 100 100 100 100 3.1-3.4 9988=99, 2.9/6907=85...(20) HA THR 92 - QG1 VAL 82 far 0 98 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 8825 from aliabs.peaks (3.96, -1.11, 18.38 ppm; 5.36 A): 1 out of 5 assignments used, quality = 0.93: HA LYS 86 + QG1 VAL 82 OK 93 93 100 100 3.3-3.7 3.6/8877=91, 10053=89...(12) HA PHE 106 - QG1 VAL 82 far 0 99 0 - 6.3-7.1 HA GLU 75 - QG1 VAL 82 far 0 85 0 - 8.9-9.2 HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 9.0-9.3 HB3 SER 103 - QG1 VAL 82 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8826 from aliabs.peaks (4.18, -1.11, 18.38 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 88 + QG1 VAL 82 OK 100 100 100 100 1.9-2.2 8931=99, 3.0/9973=80...(28) HA LYS 76 - QG1 VAL 82 far 0 68 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 8827 from aliabs.peaks (4.64, -1.11, 18.38 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.7-4.4 10056=93, 3.0/8877=92...(23) HA ASN 139 - QG1 VAL 82 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 8828 from aliabs.peaks (6.83, -1.11, 18.38 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + QG1 VAL 82 OK 99 99 100 100 3.4-3.9 2.5/9985=100...(24) H LYS 76 + QG1 VAL 82 OK 95 95 100 100 6.0-6.3 8994/11029=96...(13) Violated in 0 structures by 0.00 A. Peak 8834 from aliabs.peaks (6.83, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HA ILE 83 OK 100 100 100 100 4.6-5.1 2.8/8914=100...(22) Violated in 0 structures by 0.00 A. Peak 8852 from aliabs.peaks (0.80, 2.72, 37.77 ppm; 5.57 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB2 ASN 84 OK 100 100 100 100 3.7-5.0 8765/3.5=96...(11) QD1 ILE 136 - HB2 ASN 84 far 0 60 0 - 7.2-8.1 QD1 LEU 79 - HB2 ASN 84 far 0 99 0 - 7.4-9.0 QD2 LEU 126 - HB2 ASN 84 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8853 from aliabs.peaks (1.71, 4.43, 55.60 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 85 + HA ASN 84 OK 98 98 100 100 6.1-6.5 6959/3.6=98, 4.6/8839=91...(13) HD2 LYS 86 + HA ASN 84 OK 98 98 100 100 3.4-4.6 2725/8839=92...(7) HB3 GLU 81 - HA ASN 84 far 0 89 0 - 7.5-7.7 HB2 GLU 81 - HA ASN 84 far 0 60 0 - 8.0-8.2 HB3 ARG 109 - HA ASN 84 far 0 96 0 - 8.8-10.2 HG3 ARG 141 - HA ASN 84 far 0 65 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8854 from aliabs.peaks (1.37, 4.43, 55.60 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.87: HG2 LYS 86 + HA ASN 84 OK 87 87 100 100 5.5-6.3 3.0/8853=100...(3) HB VAL 82 - HA ASN 84 far 0 85 0 - 7.4-7.8 HB2 ARG 109 - HA ASN 84 far 0 89 0 - 8.8-10.6 HG LEU 132 - HA ASN 84 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8855 from aliabs.peaks (0.84, 4.43, 55.60 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.85: QG2 ILE 83 + HA ASN 84 OK 85 85 100 100 3.6-3.9 10016=72, 6925/2.9=50...(21) Violated in 4 structures by 0.00 A. Peak 8860 from aliabs.peaks (0.72, 4.23, 55.53 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.77: QD1 LEU 87 + HA LYS 85 OK 70 100 70 100 4.0-5.3 2.1/8904=64, 8907/3.0=46...(34) QD2 LEU 87 + HA LYS 85 OK 24 97 25 100 3.9-5.5 8904=82, 8906/3.0=42...(35) Violated in 20 structures by 0.20 A. Peak 8861 from aliabs.peaks (2.19, 4.23, 55.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB3 LYS 86 + HA LYS 85 OK 100 100 100 100 4.3-5.8 6981/3.6=99, 8863/3.0=83...(9) Violated in 0 structures by 0.00 A. Peak 8864 from aliabs.peaks (2.75, 1.53, 25.93 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.74: HE3 LYS 76 + HG3 LYS 85 OK 54 100 70 78 5.8-8.3 8894/10049=23...(12) HE2 LYS 76 + HG3 LYS 85 OK 43 100 55 78 6.5-8.4 8894/10049=25...(11) Violated in 4 structures by 0.02 A. Peak 8873 from aliabs.peaks (0.72, 3.95, 57.01 ppm; 6.25 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HA LYS 86 OK 100 100 100 100 4.4-6.1 2809/6991=98...(13) QD2 LEU 87 + HA LYS 86 OK 97 97 100 100 3.5-5.1 2801/6991=96...(14) Violated in 0 structures by 0.00 A. Peak 8875 from aliabs.peaks (0.91, 2.19, 28.31 ppm; 6.48 A): 4 out of 8 assignments used, quality = 0.98: QD2 LEU 29 + HB2 GLN 25 OK 84 84 100 100 2.9-4.8 8073/4.4=84, 8958/2.9=81...(14) QG1 VAL 63 + HB2 GLN 25 OK 71 71 100 100 1.9-2.8 ~9867=97, 2.1/9830=96...(22) QG2 ILE 56 + HB2 GLN 25 OK 47 66 100 70 4.8-7.0 3.1/8254=55...(5) QG2 VAL 80 + HG2 PRO 129 OK 21 55 40 96 6.9-7.4 9952/3.8=91...(4) HB2 LEU 64 - HB2 GLN 25 far 0 89 0 - 8.2-10.4 QG1 VAL 53 - HB2 GLN 25 far 0 60 0 - 8.3-10.7 QG2 ILE 136 - HB3 LYS 86 far 0 87 0 - 8.6-10.0 QD1 LEU 97 - HB2 GLN 25 far 0 77 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 8878 from aliabs.peaks (0.42, 1.24, 42.12 ppm; 5.01 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + HB3 LEU 87 OK 87 87 100 100 3.2-5.0 2.1/8808=95, 8882/3.2=91...(33) Violated in 0 structures by 0.00 A. Peak 8879 from aliabs.peaks (-1.12, 1.24, 42.12 ppm; 4.96 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HB3 LEU 87 OK 99 99 100 100 3.5-4.7 8808=94, 8881/1.8=81...(32) Violated in 0 structures by 0.00 A. Peak 8880 from aliabs.peaks (0.43, 1.62, 42.12 ppm; 5.08 A increased from 4.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 2.0-5.1 8882/3.2=93, 2.1/8881=87...(41) HG2 LYS 114 - HB3 LEU 64 far 0 83 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 8881 from aliabs.peaks (-1.11, 1.62, 42.12 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HB2 LEU 87 OK 100 100 100 100 2.2-4.7 8808/1.8=98...(36) Violated in 1 structures by 0.00 A. Peak 8882 from aliabs.peaks (0.42, 0.72, 25.72 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 82 + QD1 LEU 87 OK 87 87 100 100 2.5-3.0 8798=48, 2.1/8883=46...(47) QD2 LEU 132 - QD1 LEU 87 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8883 from aliabs.peaks (-1.12, 0.72, 25.72 ppm; 4.20 A increased from 3.73 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QD1 LEU 87 OK 99 99 100 100 3.3-4.1 2.1/8882=91, 8808/3.2=70...(36) Violated in 0 structures by 0.00 A. Peak 8886 from aliabs.peaks (2.98, 1.62, 42.12 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.97: HA VAL 82 + HB2 LEU 87 OK 97 97 100 100 2.2-4.5 2.4/8881=69, ~8808=64...(39) HB2 TYR 115 - HB3 LEU 64 far 0 52 0 - 7.8-9.9 HB3 PHE 67 - HB3 LEU 64 far 0 55 0 - 9.8-10.4 Violated in 1 structures by 0.00 A. Peak 8889 from aliabs.peaks (2.97, 1.24, 42.12 ppm; 6.19 A): 1 out of 4 assignments used, quality = 0.81: HA VAL 82 + HB3 LEU 87 OK 81 81 100 100 3.9-5.3 2.4/8879=97, 8886/1.8=94...(38) HE2 LYS 85 - HB3 LEU 87 far 12 81 15 - 4.7-8.7 HE3 LYS 85 - HB3 LEU 87 far 10 68 15 - 5.2-8.4 HE2 LYS 93 - HB3 LEU 87 far 0 83 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 8890 from aliabs.peaks (1.55, 0.72, 25.72 ppm; 3.04 A): 5 out of 9 assignments used, quality = 1.00: HG3 LYS 76 + QD1 LEU 87 OK 91 92 100 99 2.3-3.3 3.0/8665=43...(33) HG3 LYS 85 + QD1 LEU 87 OK 83 85 100 98 1.9-2.6 1.8/10048=30...(38) HD2 LYS 85 + QD1 LEU 87 OK 79 87 95 95 2.1-3.6 3.0/10048=24, 10051=24...(31) HD2 LYS 76 + QD1 LEU 87 OK 59 100 60 99 3.4-4.2 1.8/8665=60, 8662=50...(27) HD3 LYS 85 + QD1 LEU 87 OK 55 68 85 94 2.2-3.8 1.8/10051=25...(30) QB ALA 135 - QD1 LEU 87 far 0 97 0 - 6.6-7.7 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 8.3-9.3 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 8.4-10.1 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8891 from aliabs.peaks (1.86, 0.72, 25.72 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + QD1 LEU 87 OK 100 100 100 100 2.5-3.2 1.8/10772=60...(33) HB3 LYS 85 + QD1 LEU 87 OK 90 100 90 99 2.5-3.9 10039=37, 1.8/10065=33...(33) HB3 LEU 126 - QD1 LEU 87 far 0 100 0 - 8.9-9.7 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 9.0-9.7 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 9.1-10.0 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8892 from aliabs.peaks (2.13, 0.72, 25.72 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.89: HG2 GLU 81 + QD1 LEU 87 OK 89 89 100 100 3.7-4.4 8781=83, 3.0/10061=79...(18) HB2 GLU 75 - QD1 LEU 87 far 0 99 0 - 7.1-8.0 HB VAL 73 - QD1 LEU 87 far 0 92 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 8893 from aliabs.peaks (2.29, 0.72, 25.72 ppm; 5.14 A increased from 4.33 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 81 + QD1 LEU 87 OK 100 100 100 100 4.6-5.0 1.8/8781=94, 8789=93...(15) HG2 GLU 90 + QD1 LEU 87 OK 90 90 100 100 4.4-5.2 ~10973=61, 8642=56...(30) HG3 GLU 75 - QD1 LEU 87 far 0 100 0 - 5.8-6.8 HG2 GLU 120 - QD1 LEU 87 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8894 from aliabs.peaks (2.75, 0.72, 25.72 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 76 + QD1 LEU 87 OK 100 100 100 100 2.7-4.5 3.0/8665=71, 3.0/8662=62...(31) HE3 LYS 76 + QD1 LEU 87 OK 95 100 95 100 1.8-5.0 3.0/8665=71, 3.0/8662=62...(32) Violated in 1 structures by 0.01 A. Peak 8895 from aliabs.peaks (2.96, 0.72, 25.72 ppm; 3.64 A): 3 out of 4 assignments used, quality = 0.88: HA VAL 82 + QD1 LEU 87 OK 65 65 100 100 2.0-3.1 3.2/8882=58, 2.4/8883=52...(40) HE2 LYS 85 + QD1 LEU 87 OK 40 92 45 97 1.9-4.7 3.5/10048=31...(32) HE3 LYS 85 + QD1 LEU 87 OK 40 83 50 97 1.9-4.5 3.5/10048=31...(31) HA VAL 71 - QD1 LEU 87 far 0 90 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8897 from aliabs.peaks (1.85, 0.71, 22.08 ppm; 3.32 A): 2 out of 11 assignments used, quality = 0.78: HB3 LYS 76 + QD2 LEU 87 OK 72 97 75 99 2.9-5.4 ~10772=36, ~11145=35...(34) HB3 LYS 85 + QD2 LEU 87 OK 22 87 25 100 3.0-5.0 2.9/8904=41...(36) HB3 MET 68 - QD2 LEU 39 far 0 44 0 - 5.9-6.0 HG LEU 69 - QD2 LEU 87 far 0 96 0 - 7.2-10.8 HB2 LYS 36 - QD2 LEU 39 far 0 40 0 - 7.3-7.6 HG LEU 69 - QD2 LEU 39 far 0 65 0 - 7.6-8.0 HD3 LYS 36 - QD2 LEU 39 far 0 42 0 - 7.7-9.1 HB VAL 80 - QD2 LEU 87 far 0 85 0 - 7.9-10.0 HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 8.3-8.9 HB3 GLU 28 - QD2 LEU 39 far 0 68 0 - 9.1-10.0 HB3 LEU 126 - QD2 LEU 87 far 0 95 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 8898 from aliabs.peaks (2.02, 0.71, 22.08 ppm; 4.37 A increased from 3.88 A): 1 out of 9 assignments used, quality = 0.99: HB2 GLU 90 + QD2 LEU 87 OK 99 99 100 100 3.6-4.3 3.9/11404=51, 10076=51...(24) HB3 GLU 90 - QD2 LEU 87 far 8 83 10 - 4.8-5.3 HB2 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.6-8.6 QE MET 59 - QD2 LEU 87 far 0 90 0 - 7.8-10.8 HB3 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.9-8.4 QE MET 59 - QD2 LEU 39 far 0 60 0 - 8.0-9.9 HB VAL 63 - QD2 LEU 39 far 0 53 0 - 8.1-9.1 HB3 LYS 34 - QD2 LEU 39 far 0 70 0 - 8.2-8.7 QE MET 113 - QD2 LEU 87 far 0 83 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 8899 from aliabs.peaks (2.28, 0.71, 22.08 ppm; 3.82 A increased from 3.39 A): 2 out of 7 assignments used, quality = 0.91: HG3 GLU 90 + QD2 LEU 87 OK 80 81 100 99 2.5-3.9 3.0/8898=48...(29) HG2 GLU 90 + QD2 LEU 87 OK 54 100 55 99 3.7-4.5 3.0/8898=48, 1.8/9807=39...(26) HG3 GLU 81 - QD2 LEU 87 far 0 92 0 - 5.8-6.6 HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 6.1-8.0 HG2 GLU 120 - QD2 LEU 87 far 0 100 0 - 9.0-14.3 HG2 MET 113 - QD2 LEU 87 far 0 65 0 - 9.6-15.6 HG2 GLU 120 - QD2 LEU 39 far 0 72 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 8900 from aliabs.peaks (2.77, 0.71, 22.08 ppm; 4.45 A increased from 3.75 A): 3 out of 10 assignments used, quality = 0.99: HE3 LYS 76 + QD2 LEU 87 OK 89 99 90 100 2.9-5.2 ~8665=50, ~8662=46...(32) HE2 LYS 76 + QD2 LEU 87 OK 82 97 85 100 3.5-5.1 ~8665=50, ~8662=46...(32) HB2 PHE 38 + QD2 LEU 39 OK 72 73 100 99 4.0-4.5 6258/6268=54, ~8126=42...(21) HB2 ASP 41 - QD2 LEU 39 far 0 72 0 - 6.5-7.8 HB3 ASN 84 - QD2 LEU 87 far 0 71 0 - 6.6-7.5 HB3 PHE 43 - QD2 LEU 39 far 0 50 0 - 6.6-7.1 HB3 ASP 40 - QD2 LEU 39 far 0 63 0 - 6.6-6.9 HB3 TYR 119 - QD2 LEU 39 far 0 63 0 - 7.0-7.8 HG3 MET 113 - QD2 LEU 87 far 0 85 0 - 8.8-14.3 HG3 GLN 111 - QD2 LEU 39 far 0 58 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8901 from aliabs.peaks (2.97, 0.71, 22.08 ppm; 3.75 A): 2 out of 11 assignments used, quality = 0.91: HA VAL 82 + QD2 LEU 87 OK 81 81 100 100 1.6-4.3 8895/2.1=56...(39) HB3 PHE 67 + QD2 LEU 39 OK 52 57 100 92 2.8-3.3 8118=42, 3.7/6652=41...(15) HE2 LYS 85 - QD2 LEU 87 far 12 81 15 - 4.1-6.5 HE3 LYS 85 - QD2 LEU 87 far 10 68 15 - 3.7-6.3 HB2 TYR 115 - QD2 LEU 39 far 0 55 0 - 5.4-6.2 HB2 ASP 30 - QD2 LEU 39 far 0 73 0 - 7.3-9.0 HB3 TYR 27 - QD2 LEU 39 far 0 73 0 - 7.5-8.6 HA VAL 71 - QD2 LEU 39 far 0 68 0 - 7.8-8.2 HA VAL 71 - QD2 LEU 87 far 0 97 0 - 9.5-12.0 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 9.5-12.6 HE2 LYS 93 - QD2 LEU 87 far 0 83 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 8903 from aliabs.peaks (4.16, 0.72, 25.72 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 76 + QD1 LEU 87 OK 99 99 100 100 2.9-3.9 8652=96, 2.9/10772=72...(30) HA TRP 88 - QD1 LEU 87 far 0 76 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 8904 from aliabs.peaks (4.20, 0.71, 22.08 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.91: HA PHE 67 + QD2 LEU 39 OK 71 72 100 99 2.1-2.5 2.8/6652=56, 8128=48...(27) HA TRP 88 + QD2 LEU 87 OK 71 97 75 97 2.5-6.1 10067/10771=42...(19) HA PHE 38 - QD2 LEU 39 far 0 37 0 - 5.3-5.6 HA PHE 43 - QD2 LEU 39 far 0 73 0 - 6.1-6.6 HA LEU 64 - QD2 LEU 39 far 0 55 0 - 7.6-8.1 HA LYS 93 - QD2 LEU 87 far 0 71 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 8911 from aliabs.peaks (9.55, 7.48, 128.32 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8926 from aliabs.peaks (1.13, 7.48, 128.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 105 + HD1 TRP 88 OK 100 100 100 100 1.8-2.3 10215/2.6=100...(13) QG2 THR 92 + HD1 TRP 88 OK 62 68 100 91 6.3-6.5 9032/3.9=51...(6) Violated in 0 structures by 0.00 A. Peak 8927 from aliabs.peaks (1.13, 3.07, 29.06 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB3 TRP 88 OK 100 100 100 100 1.8-2.9 9211/1.8=92, 9210/3.9=62...(12) Violated in 0 structures by 0.00 A. Peak 8928 from aliabs.peaks (1.13, 3.31, 29.06 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB2 TRP 88 OK 100 100 100 100 1.8-2.8 9211=99, 8927/1.8=84...(11) Violated in 0 structures by 0.00 A. Peak 8929 from aliabs.peaks (1.06, 4.19, 60.27 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 2.3-2.8 8989=100, 1.8/10067=78...(19) HG2 ARG 35 - HA PHE 38 far 0 38 0 - 7.0-9.6 QD2 LEU 26 - HA PHE 38 far 0 26 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8930 from aliabs.peaks (0.34, 4.19, 60.27 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 91 + HA TRP 88 OK 100 100 100 100 3.2-3.6 8991=91, 2.1/8989=70...(26) QD2 LEU 42 - HA PHE 38 far 0 35 0 - 5.6-6.1 HG2 LYS 123 - HA PHE 38 far 0 39 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 8931 from aliabs.peaks (-1.13, 4.19, 60.27 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 82 + HA TRP 88 OK 93 93 100 100 1.9-2.2 8826=89, 9973/3.0=73...(28) Violated in 0 structures by 0.00 A. Peak 8932 from aliabs.peaks (0.79, 4.19, 60.27 ppm; 3.74 A): 2 out of 10 assignments used, quality = 0.80: QD1 LEU 108 + HA TRP 88 OK 74 76 100 98 2.7-3.4 10168=42, 9012/7063=37...(24) QG2 VAL 73 + HA TRP 88 OK 22 92 25 96 4.2-4.6 8593/8991=44...(18) QD2 LEU 108 - HA TRP 88 far 0 60 0 - 4.9-5.6 QD1 LEU 79 - HA TRP 88 far 0 97 0 - 5.9-6.4 QD2 LEU 95 - HA TRP 88 far 0 98 0 - 6.5-7.2 QD1 LEU 72 - HA TRP 88 far 0 87 0 - 6.6-7.2 QD2 LEU 72 - HA TRP 88 far 0 100 0 - 7.5-7.7 QG2 THR 74 - HA PHE 38 far 0 35 0 - 9.3-9.8 QG2 THR 74 - HA TRP 88 far 0 96 0 - 9.4-9.6 QD1 ILE 136 - HA TRP 88 far 0 96 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8937 from aliabs.peaks (3.61, 6.83, 113.40 ppm; 5.80 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 109 + HZ2 TRP 88 OK 100 100 100 100 1.4-1.9 9267=100, 9268/2.5=97...(23) Violated in 0 structures by 0.00 A. Peak 8938 from aliabs.peaks (9.55, 6.83, 113.40 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8939 from aliabs.peaks (1.89, 6.83, 113.40 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 69 - HZ2 TRP 88 far 5 97 5 - 7.3-8.0 HB3 GLN 111 - HZ2 TRP 88 far 0 100 0 - 8.5-9.4 HB2 LYS 86 - HZ2 TRP 88 far 0 63 0 - 9.2-10.5 Violated in 20 structures by 0.31 A. Peak 8940 from aliabs.peaks (1.84, 6.83, 113.40 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.92: HG LEU 69 + HZ2 TRP 88 OK 92 92 100 100 5.7-6.3 2.1/9927=92, ~9888=84...(8) HB3 LYS 76 - HZ2 TRP 88 far 0 93 0 - 8.1-8.9 HB VAL 80 - HZ2 TRP 88 far 0 90 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 8941 from aliabs.peaks (1.55, 6.83, 113.40 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HB3 LEU 79 + HZ2 TRP 88 OK 100 100 100 100 5.6-6.1 3.1/8720=100...(14) HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 1.8-2.9 8920/2.8=99, 3.9/9267=95...(25) QB ALA 135 + HZ2 TRP 88 OK 92 92 100 100 6.0-6.7 9998/10782=94...(8) HG3 ARG 109 + HZ2 TRP 88 OK 71 71 100 100 2.3-4.3 3.9/9267=95...(22) HG3 LYS 76 - HZ2 TRP 88 far 0 83 0 - 8.2-9.4 HG3 LYS 85 - HZ2 TRP 88 far 0 73 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8942 from aliabs.peaks (1.31, 6.83, 113.40 ppm; 6.06 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 3.8-4.4 2.1/8720=100...(20) HG12 ILE 83 + HZ2 TRP 88 OK 98 98 100 100 2.6-3.2 2.1/10039=100...(23) QB ALA 104 - HZ2 TRP 88 far 0 87 0 - 8.5-9.1 HG LEU 87 - HZ2 TRP 88 far 0 100 0 - 9.1-9.3 HG2 LYS 85 - HZ2 TRP 88 far 0 78 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8943 from aliabs.peaks (0.77, 6.83, 113.40 ppm; 5.30 A): 4 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HZ2 TRP 88 OK 100 100 100 100 3.8-4.4 8554=96, 8556/2.5=95...(15) QD1 LEU 108 + HZ2 TRP 88 OK 96 97 100 98 4.9-5.5 9916/4.3=66, 9914/5.0=63...(12) QD1 ILE 136 + HZ2 TRP 88 OK 78 100 85 92 5.4-5.9 10466/10188=60...(8) QD1 LEU 79 + HZ2 TRP 88 OK 73 73 100 100 1.8-2.1 2.1/8718=85...(25) QD2 LEU 108 - HZ2 TRP 88 far 0 90 0 - 6.0-6.7 QG2 THR 74 - HZ2 TRP 88 far 0 71 0 - 8.3-8.7 QD2 LEU 95 - HZ2 TRP 88 far 0 78 0 - 8.7-9.2 QD1 LEU 72 - HZ2 TRP 88 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8944 from aliabs.peaks (0.78, 6.43, 122.14 ppm; 6.52 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HH2 TRP 88 OK 100 100 100 100 2.0-2.6 8555/2.4=100, 8556=100...(15) QD1 LEU 108 + HH2 TRP 88 OK 96 96 100 100 4.5-5.2 9960/2.4=98, 9959/4.3=91...(14) QD2 LEU 108 + HH2 TRP 88 OK 89 89 100 100 4.9-6.1 ~9916=87, ~9960=83...(15) QD1 LEU 79 + HH2 TRP 88 OK 76 76 100 100 1.9-2.5 9271/9268=91, ~8718=85...(22) QD2 LEU 95 + HH2 TRP 88 OK 30 80 65 58 7.0-7.5 8970/10080=32...(3) QD1 ILE 136 - HH2 TRP 88 far 15 100 15 - 7.1-7.6 QG2 THR 74 - HH2 TRP 88 lone 1 73 85 2 6.9-7.2 QD2 LEU 72 - HH2 TRP 88 far 0 92 0 - 8.4-9.1 QD1 LEU 72 - HH2 TRP 88 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8947 from aliabs.peaks (1.16, 4.30, 59.11 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.96: QG2 THR 92 + HA ARG 89 OK 96 100 100 96 3.0-3.3 7076/7064=47...(13) QD1 LEU 69 - HA ARG 89 far 0 89 0 - 6.7-7.1 HB3 LEU 108 - HA ARG 89 far 0 60 0 - 7.0-7.7 HB2 LEU 72 - HA ARG 89 far 0 85 0 - 8.0-8.5 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8948 from aliabs.peaks (0.87, 4.30, 59.11 ppm; 4.77 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 101 - HA ARG 89 far 0 81 0 - 5.5-6.5 QD1 LEU 97 - HA ARG 89 far 0 78 0 - 5.6-6.4 QG2 ILE 101 - HA ARG 89 far 0 85 0 - 7.2-8.1 QD2 LEU 97 - HA ARG 89 far 0 78 0 - 7.5-7.9 QD1 LEU 64 - HA ARG 89 far 0 100 0 - 8.5-8.9 Violated in 20 structures by 0.24 A. Peak 8949 from aliabs.peaks (1.26, 4.30, 59.11 ppm; 5.18 A increased from 4.87 A): 2 out of 5 assignments used, quality = 0.96: QG2 THR 99 + HA ARG 89 OK 89 99 100 90 4.8-5.3 9152/3.0=40...(8) HB3 LEU 97 + HA ARG 89 OK 62 100 65 95 5.6-5.9 10105/8947=83...(7) HB3 LEU 87 - HA ARG 89 far 0 71 0 - 6.7-7.1 HG12 ILE 101 - HA ARG 89 far 0 60 0 - 8.8-9.9 QG2 THR 102 - HA ARG 89 far 0 99 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 8950 from aliabs.peaks (0.87, 3.25, 43.17 ppm; 4.06 A): 0 out of 8 assignments used, quality = 0.00: QD1 ILE 101 - HD2 ARG 89 far 0 81 0 - 6.6-9.8 QD1 ILE 101 - HD3 ARG 89 far 0 58 0 - 6.7-10.0 QD1 LEU 97 - HD2 ARG 89 far 0 78 0 - 7.5-10.7 QD1 LEU 97 - HD3 ARG 89 far 0 56 0 - 7.6-10.4 QG2 ILE 101 - HD3 ARG 89 far 0 62 0 - 7.9-11.1 QG2 ILE 101 - HD2 ARG 89 far 0 85 0 - 7.9-11.5 QD2 LEU 97 - HD2 ARG 89 far 0 78 0 - 9.3-11.9 QD2 LEU 97 - HD3 ARG 89 far 0 56 0 - 9.4-11.8 Violated in 20 structures by 2.51 A. Peak 8952 from aliabs.peaks (5.01, 4.30, 59.11 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8957 from aliabs.peaks (0.78, 4.08, 58.53 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 72 + HA GLU 90 OK 94 99 100 95 4.4-5.1 8541/10075=71...(7) QD1 LEU 108 + HA GLU 90 OK 91 96 100 95 6.4-6.7 9012/7066=88...(3) QD2 LEU 72 + HA GLU 90 OK 79 93 100 84 5.6-6.5 8542/10075=46...(6) QD2 LEU 95 + HA GLU 90 OK 53 83 100 64 6.8-7.0 9075/5.0=36...(3) QD2 LEU 108 - HA GLU 90 far 0 87 0 - 7.5-8.2 QG2 VAL 73 - HA GLU 90 far 0 100 0 - 7.7-8.0 QD2 LEU 95 - HA GLN 25 far 0 41 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8958 from aliabs.peaks (0.90, 4.08, 58.53 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.30: QD2 LEU 29 + HA GLN 25 OK 30 32 100 93 3.3-3.9 8066/3.9=26, 8073/5.5=26...(14) QG2 ILE 56 - HA GLN 25 far 0 54 0 - 7.2-8.0 QD1 LEU 97 - HA GLU 90 far 0 100 0 - 7.8-8.5 QD1 ILE 101 - HA GLU 90 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8962 from aliabs.peaks (0.77, 3.71, 62.40 ppm; 3.55 A increased from 3.16 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 72 + HA ILE 91 OK 99 100 100 99 3.2-3.4 8541/2987=54, 3510=29...(24) QD2 LEU 72 + HA ILE 91 OK 71 73 100 96 3.1-3.6 3.9/11545=25...(26) QG2 VAL 73 - HA ILE 91 far 0 99 0 - 4.4-4.6 QD1 LEU 108 - HA ILE 91 far 0 100 0 - 4.8-5.2 QD2 LEU 108 - HA ILE 91 far 0 99 0 - 5.0-6.5 Violated in 0 structures by 0.00 A. Peak 8963 from aliabs.peaks (1.78, 3.71, 62.40 ppm; 4.73 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 72 + HA ILE 91 OK 100 100 100 100 1.9-2.2 2.1/8962=56...(24) HG LEU 95 + HA ILE 91 OK 67 78 100 86 4.7-5.0 2.1/9075=43...(11) HB3 LEU 72 + HA ILE 91 OK 63 63 100 100 2.3-2.7 3.0/11545=55...(28) Violated in 0 structures by 0.00 A. Peak 8964 from aliabs.peaks (4.00, 3.71, 62.40 ppm; 4.59 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 69 + HA ILE 91 OK 98 100 100 98 4.3-4.7 11533/2963=84...(11) HA GLU 75 - HA ILE 91 far 0 73 0 - 9.1-9.3 Violated in 3 structures by 0.01 A. Peak 8965 from aliabs.peaks (4.21, 3.71, 62.40 ppm; 5.67 A increased from 5.33 A): 1 out of 2 assignments used, quality = 0.71: HA TRP 88 + HA ILE 91 OK 71 71 100 100 5.1-5.4 8976/2963=77...(11) HA LYS 93 - HA ILE 91 far 0 97 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 8967 from aliabs.peaks (0.76, 2.40, 35.83 ppm; 4.01 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HB ILE 91 OK 99 100 100 99 2.2-2.7 9944=65, 10173/3.0=60...(14) QG2 VAL 73 + HB ILE 91 OK 99 99 100 100 3.6-3.9 8970/2.1=92, 8593/3.2=72...(31) QD2 LEU 108 + HB ILE 91 OK 97 99 100 98 2.8-4.3 2.1/9944=50, ~10173=35...(15) QD2 LEU 72 - HB ILE 91 far 0 68 0 - 5.3-5.6 QD1 LEU 72 - HB ILE 91 far 0 100 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 8968 from aliabs.peaks (1.14, 2.40, 35.83 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.90: QG2 THR 92 + HB ILE 91 OK 90 90 100 100 3.3-3.5 7076/7069=80...(13) HG2 LYS 76 - HB ILE 91 far 0 73 0 - 6.2-7.1 QB ALA 105 - HB ILE 91 far 0 98 0 - 6.2-6.5 HG LEU 64 - HB ILE 91 far 0 99 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8969 from aliabs.peaks (1.18, 3.71, 62.40 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 72 + HA ILE 91 OK 100 100 100 100 2.0-2.2 8537/2951=51...(27) QD1 LEU 69 + HA ILE 91 OK 99 100 100 99 4.0-4.2 9928=55, 9895/2987=52...(16) HG2 LYS 76 - HA ILE 91 far 0 95 0 - 4.7-5.7 QG2 THR 92 - HA ILE 91 far 0 81 0 - 5.1-5.2 HB3 LEU 108 - HA ILE 91 far 0 95 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 8970 from aliabs.peaks (0.76, 0.94, 17.96 ppm; 2.65 A): 1 out of 5 assignments used, quality = 0.87: QG2 VAL 73 + QG2 ILE 91 OK 87 89 100 98 1.8-2.0 8593/2989=32, 3503=26...(32) QD2 LEU 108 - QG2 ILE 91 poor 20 100 20 - 3.1-4.7 QD1 LEU 108 - QG2 ILE 91 far 5 98 5 - 3.2-3.7 QD1 LEU 72 - QG2 ILE 91 far 0 93 0 - 3.8-4.1 QD1 ILE 136 - QG2 ILE 91 far 0 83 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8971 from aliabs.peaks (1.16, 0.94, 17.96 ppm; 2.93 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 69 + QG2 ILE 91 OK 88 90 100 97 1.7-1.8 9894=45, 8595/8970=33...(22) HB2 LEU 72 + QG2 ILE 91 OK 86 87 100 99 2.0-2.3 3.0/8972=23...(49) HB3 LEU 108 - QG2 ILE 91 far 0 63 0 - 4.0-5.0 QG2 THR 92 - QG2 ILE 91 far 0 99 0 - 4.1-4.3 HG2 LYS 76 - QG2 ILE 91 far 0 100 0 - 4.3-5.1 HG LEU 64 - QG2 ILE 91 far 0 93 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 8972 from aliabs.peaks (1.78, 0.94, 17.96 ppm; 3.61 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 72 + QG2 ILE 91 OK 100 100 100 100 3.3-3.5 3.0/8971=36, 3.7/8539=33...(42) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 1.9-2.0 1.8/8971=47, 3.0/8539=37...(48) HG LEU 95 + QG2 ILE 91 OK 58 76 95 80 3.9-4.2 2.1/8970=30...(14) HG LEU 66 - QG2 ILE 91 far 0 81 0 - 8.2-9.1 HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.4-9.4 HG2 PRO 57 - QG2 ILE 91 far 0 87 0 - 9.1-9.5 HB ILE 83 - QG2 ILE 91 far 0 97 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8973 from aliabs.peaks (2.77, 0.94, 17.96 ppm; 6.33 A increased from 5.33 A): 2 out of 5 assignments used, quality = 0.97: HE2 LYS 76 + QG2 ILE 91 OK 92 92 100 100 4.9-6.8 ~8666=65, ~8666=64...(15) HE3 LYS 76 + QG2 ILE 91 OK 68 97 70 100 4.8-7.1 ~8666=65, ~8666=64...(12) HG3 MET 113 - QG2 ILE 91 far 0 76 0 - 8.0-10.6 HG3 GLN 111 - QG2 ILE 91 far 0 95 0 - 8.3-9.8 HB2 ASN 96 - QG2 ILE 91 far 0 65 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 8974 from aliabs.peaks (3.09, 0.94, 17.96 ppm; 4.42 A): 0 out of 6 assignments used, quality = 0.00: HB3 TRP 88 - QG2 ILE 91 far 0 87 0 - 5.3-6.6 HA ALA 105 - QG2 ILE 91 far 0 93 0 - 6.3-6.7 HA2 GLY 78 - QG2 ILE 91 far 0 96 0 - 8.2-8.7 HD2 ARG 109 - QG2 ILE 91 far 0 78 0 - 8.8-10.5 HB3 ASN 96 - QG2 ILE 91 far 0 68 0 - 9.0-9.4 HB3 ASP 30 - QG2 ILE 91 far 0 83 0 - 9.0-9.7 Violated in 20 structures by 0.95 A. Peak 8975 from aliabs.peaks (4.00, 0.94, 17.96 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 69 + QG2 ILE 91 OK 99 99 100 100 1.8-2.1 11533=99, 8964/2963=52...(14) HA GLU 75 - QG2 ILE 91 far 0 81 0 - 7.6-7.9 HB THR 107 - QG2 ILE 91 far 0 68 0 - 8.0-8.5 HA MET 113 - QG2 ILE 91 far 0 100 0 - 8.6-9.3 HA GLU 81 - QG2 ILE 91 far 0 65 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8976 from aliabs.peaks (4.19, 0.94, 17.96 ppm; 4.45 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 88 + QG2 ILE 91 OK 100 100 100 100 4.0-4.4 2953/2.1=86, 8929=85...(22) HA PHE 67 - QG2 ILE 91 far 0 95 0 - 7.3-7.6 HA LEU 64 - QG2 ILE 91 far 0 97 0 - 7.4-7.8 HA GLU 120 - QG2 ILE 91 far 0 68 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 8977 from aliabs.peaks (0.76, 0.34, 10.47 ppm; 2.75 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 73 + QD1 ILE 91 OK 95 96 100 100 2.4-2.7 8593=72, 8970/2989=47...(28) QD1 LEU 72 + QD1 ILE 91 OK 95 98 100 97 2.9-3.1 8541=43, 2.1/8542=22...(30) QD1 LEU 108 - QD1 ILE 91 far 0 100 0 - 4.3-4.8 QD2 LEU 108 - QD1 ILE 91 far 0 100 0 - 5.1-6.2 QD1 ILE 136 - QD1 ILE 91 far 0 92 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 8978 from aliabs.peaks (0.10, 0.34, 10.47 ppm; 4.09 A increased from 3.85 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + QD1 ILE 91 OK 85 85 100 100 3.9-4.1 2.1/8593=94, 3.2/8985=71...(35) Violated in 0 structures by 0.00 A. Peak 8979 from aliabs.peaks (1.15, 0.34, 10.47 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.85: HG2 LYS 76 + QD1 ILE 91 OK 85 87 100 98 2.1-2.8 1.8/8980=46, 8658=34...(21) QG2 THR 92 - QD1 ILE 91 far 0 97 0 - 5.3-5.4 QB ALA 105 - QD1 ILE 91 far 0 92 0 - 6.3-6.7 HG LEU 64 - QD1 ILE 91 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8980 from aliabs.peaks (1.53, 0.34, 10.47 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 76 + QD1 ILE 91 OK 100 100 100 100 1.9-2.1 1.8/8979=78, 8661=51...(16) HD2 LYS 76 + QD1 ILE 91 OK 32 93 35 99 3.8-4.2 3.0/8979=57, 1.8/8666=47...(14) HG3 LYS 85 - QD1 ILE 91 far 0 100 0 - 6.1-6.5 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 7.9-8.2 HG2 LYS 93 - QD1 ILE 91 far 0 97 0 - 8.1-8.6 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8981 from aliabs.peaks (1.80, 0.34, 10.47 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 72 + QD1 ILE 91 OK 97 97 100 100 2.8-3.0 3.1/8541=54, 8534=52...(28) HG LEU 72 + QD1 ILE 91 OK 92 92 100 100 3.1-3.4 2.1/8541=68, 2.1/8542=42...(25) HB3 MET 68 - QD1 ILE 91 far 0 73 0 - 7.1-7.5 HB ILE 83 - QD1 ILE 91 far 0 63 0 - 8.4-8.8 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8982 from aliabs.peaks (2.00, 0.34, 10.47 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLU 90 + QD1 ILE 91 OK 98 100 100 98 3.6-4.3 2930/2986=56...(12) HB2 GLU 90 + QD1 ILE 91 OK 93 95 100 98 2.4-4.2 4.7/2986=51, 3.9/8955=46...(14) HB3 GLU 75 - QD1 ILE 91 far 0 68 0 - 6.0-6.2 QE MET 59 - QD1 ILE 91 far 0 100 0 - 7.0-8.0 QE MET 113 - QD1 ILE 91 far 0 100 0 - 9.1-10.2 HB2 GLN 111 - QD1 ILE 91 far 0 97 0 - 9.4-10.1 HB3 ARG 124 - QD1 ILE 91 far 0 97 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8983 from aliabs.peaks (2.75, 0.34, 10.47 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.98: HE2 LYS 76 + QD1 ILE 91 OK 94 99 95 99 2.5-4.2 11059=52, 3.9/8979=48...(25) HE3 LYS 76 + QD1 ILE 91 OK 62 96 65 99 2.3-4.3 3.9/8979=48, 3.0/8666=45...(21) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.8-8.1 HB2 ASN 84 - QD1 ILE 91 far 0 71 0 - 8.6-10.3 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 8.8-10.7 HG3 MET 113 - QD1 ILE 91 far 0 100 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 8985 from aliabs.peaks (3.20, 0.34, 10.47 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 73 + QD1 ILE 91 OK 100 100 100 100 2.1-2.3 8582=100, 2161/8593=62...(41) HD3 ARG 124 - QD1 ILE 91 far 0 68 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 8986 from aliabs.peaks (2.05, 1.06, 26.96 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8989 from aliabs.peaks (4.17, 1.06, 26.96 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.93: HA TRP 88 + HG13 ILE 91 OK 93 93 100 100 2.3-2.8 8991/2.1=95, 8929=90...(19) HA LYS 76 - HG13 ILE 91 far 0 89 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 8990 from aliabs.peaks (3.86, 0.34, 10.47 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 72 + QD1 ILE 91 OK 100 100 100 100 3.5-3.7 8538=82, 3.6/8996=61...(26) HA MET 68 - QD1 ILE 91 far 0 100 0 - 6.9-7.2 HA LEU 66 - QD1 ILE 91 far 0 71 0 - 8.5-9.0 HA ALA 104 - QD1 ILE 91 far 0 89 0 - 9.5-10.2 HB2 SER 127 - QD1 ILE 91 far 0 85 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 8991 from aliabs.peaks (4.16, 0.34, 10.47 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: HA LYS 76 - QD1 ILE 91 far 0 100 0 - 4.6-5.2 HA GLU 120 - QD1 ILE 91 far 0 99 0 - 10.0-11.0 Violated in 20 structures by 1.00 A. Peak 8992 from aliabs.peaks (3.98, 0.34, 10.47 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.71: HA LEU 69 + QD1 ILE 91 OK 71 71 100 100 4.2-4.5 8573/8593=66...(11) HA3 GLY 94 - QD1 ILE 91 far 0 71 0 - 5.7-5.8 HA GLU 75 - QD1 ILE 91 far 0 100 0 - 6.3-6.5 HA PHE 106 - QD1 ILE 91 far 0 63 0 - 9.8-10.4 HA MET 113 - QD1 ILE 91 far 0 92 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8993 from aliabs.peaks (7.23, 0.34, 10.47 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.90: HE3 TRP 88 + QD1 ILE 91 OK 90 90 100 100 3.7-4.1 8998/2989=68...(16) Violated in 0 structures by 0.00 A. Peak 8994 from aliabs.peaks (6.79, 0.34, 10.47 ppm; 6.01 A): 2 out of 2 assignments used, quality = 0.91: H LYS 76 + QD1 ILE 91 OK 76 76 100 100 3.8-4.0 3.0/11053=86...(22) QE TYR 112 + QD1 ILE 91 OK 63 65 100 96 5.2-5.7 8552/8978=60...(8) Violated in 0 structures by 0.00 A. Peak 8995 from aliabs.peaks (6.54, 0.34, 10.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.85: HZ3 TRP 88 + QD1 ILE 91 OK 85 85 100 100 3.9-4.4 8999/2989=83...(21) Violated in 0 structures by 0.00 A. Peak 8996 from aliabs.peaks (8.01, 0.34, 10.47 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QD1 ILE 91 OK 100 100 100 100 2.6-2.8 8577=100, 2179/8593=76...(25) Violated in 0 structures by 0.00 A. Peak 8997 from aliabs.peaks (7.20, 1.06, 26.96 ppm; 5.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 8998 from aliabs.peaks (7.22, 0.94, 17.96 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.65: HE3 TRP 88 + QG2 ILE 91 OK 65 65 100 99 2.8-3.2 2.5/8999=67...(16) Violated in 0 structures by 0.00 A. Peak 8999 from aliabs.peaks (6.55, 0.94, 17.96 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.81: HZ3 TRP 88 + QG2 ILE 91 OK 81 81 100 100 1.9-2.7 2.5/8998=72...(18) Violated in 0 structures by 0.00 A. Peak 9002 from aliabs.peaks (8.58, 0.34, 10.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.95: H LEU 72 + QD1 ILE 91 OK 95 95 100 100 4.1-4.3 8530=91, 3.0/8996=82...(29) Violated in 0 structures by 0.00 A. Peak 9011 from aliabs.peaks (3.10, 1.16, 21.95 ppm; 4.20 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 105 + QG2 THR 92 OK 95 100 100 95 3.7-4.1 9198/9197=63...(8) HB3 ASN 96 - QG2 THR 92 far 0 93 0 - 7.2-8.2 HB3 PHE 106 - QG2 THR 92 far 0 83 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 9016 from aliabs.peaks (1.71, 3.66, 66.86 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 95 + HA THR 92 OK 99 100 100 99 3.6-3.9 3.1/9067=69, 3.9/9003=45...(19) HG LEU 97 + HA THR 92 OK 73 73 100 100 2.1-2.4 2.1/9116=85...(46) HG3 ARG 89 - HA THR 92 far 0 89 0 - 7.0-8.7 HD2 LYS 93 - HA THR 92 far 0 100 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 9017 from aliabs.peaks (0.86, 3.66, 66.86 ppm; 3.65 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 97 + HA THR 92 OK 99 99 100 100 3.7-4.0 2.1/9116=72, 9124=45...(45) QD1 LEU 95 + HA THR 92 OK 59 60 100 98 1.8-2.1 9067=46, 4.8/9003=28...(24) QD1 LEU 64 - HA THR 92 far 0 98 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 9018 from aliabs.peaks (0.78, 3.66, 66.86 ppm; 3.86 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + HA THR 92 OK 90 90 100 100 3.4-3.7 10230=99, 9012/2.9=60...(16) QD2 LEU 95 + HA THR 92 OK 90 90 100 100 3.1-3.4 2.1/9067=77...(24) QD2 LEU 108 + HA THR 92 OK 78 78 100 99 2.8-3.6 2.1/10230=74, ~9012=35...(18) QD2 LEU 72 - HA THR 92 far 0 97 0 - 5.7-6.0 QG2 VAL 73 - HA THR 92 far 0 99 0 - 6.4-6.7 QD1 LEU 72 - HA THR 92 far 0 97 0 - 6.9-7.1 QD1 LEU 79 - HA THR 92 far 0 87 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 9019 from aliabs.peaks (0.88, 4.25, 67.40 ppm; 3.88 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 97 + HB THR 92 OK 85 85 100 100 2.6-3.4 9113=77, 9130/2.1=60...(39) QD1 ILE 101 + HB THR 92 OK 82 87 100 95 3.3-3.8 9027/2.1=40...(15) QD2 LEU 97 + HB THR 92 OK 71 71 100 100 3.8-4.1 2.1/9113=78, 3.1/9021=51...(37) QD1 LEU 64 - HB THR 92 far 0 99 0 - 5.9-6.3 QG2 ILE 101 - HB THR 92 far 0 90 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 9020 from aliabs.peaks (0.77, 4.25, 67.40 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 92 OK 98 98 100 100 4.0-4.1 9259=95, 10230/3.0=71...(15) QD2 LEU 108 + HB THR 92 OK 92 92 100 100 3.9-4.2 2.1/9259=74, 9028/2.1=47...(17) QD2 LEU 95 - HB THR 92 far 0 76 0 - 5.2-5.5 QD2 LEU 72 - HB THR 92 far 0 89 0 - 7.4-7.7 QG2 VAL 73 - HB THR 92 far 0 100 0 - 8.1-8.4 QD1 LEU 72 - HB THR 92 far 0 100 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 9021 from aliabs.peaks (1.62, 4.25, 67.40 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.87: HB2 LEU 97 + HB THR 92 OK 87 87 100 100 2.7-3.3 3.2/9113=85, 9109=80...(37) HG LEU 108 - HB THR 92 far 0 90 0 - 5.8-6.6 HB3 LEU 64 - HB THR 92 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 9022 from aliabs.peaks (1.72, 4.25, 67.40 ppm; 5.18 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.85: HB3 LEU 95 + HB THR 92 OK 85 85 100 100 4.8-5.2 ~10082=59, 3.9/10088=54...(22) HG3 ARG 89 - HB THR 92 far 5 100 5 - 5.7-8.2 HD2 LYS 93 - HB THR 92 far 0 92 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 9023 from aliabs.peaks (1.90, 4.25, 67.40 ppm; 5.33 A): 2 out of 6 assignments used, quality = 0.98: HB3 LYS 93 + HB THR 92 OK 94 96 100 98 5.2-5.3 7089/4.7=77...(5) HB ILE 101 + HB THR 92 OK 75 100 75 100 5.6-6.0 9025/2.1=94...(8) HB3 ARG 89 - HB THR 92 far 0 100 0 - 6.0-6.9 HB2 MET 59 - HB THR 92 far 0 98 0 - 6.9-7.9 QE MET 68 - HB THR 92 far 0 96 0 - 7.7-8.1 HB2 GLN 62 - HB THR 92 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 9024 from aliabs.peaks (2.38, 1.16, 21.95 ppm; 4.37 A): 3 out of 3 assignments used, quality = 0.89: HB ILE 91 + QG2 THR 92 OK 69 71 100 98 3.3-3.5 4.7/7076=57...(13) HG3 MET 59 + QG2 THR 92 OK 42 83 55 92 4.5-6.0 3.4/10083=69...(11) HG2 MET 59 + QG2 THR 92 OK 41 89 50 91 3.7-6.3 3.4/10083=69...(12) Violated in 0 structures by 0.00 A. Peak 9025 from aliabs.peaks (1.91, 1.16, 21.95 ppm; 4.27 A increased from 3.59 A): 1 out of 11 assignments used, quality = 0.98: HB ILE 101 + QG2 THR 92 OK 98 100 100 98 4.0-4.3 9199/9197=83...(11) HB3 ARG 89 - QG2 THR 92 far 0 99 0 - 4.9-5.2 HB2 ARG 89 - QG2 THR 92 far 0 71 0 - 5.0-5.8 HB2 MET 59 - QG2 THR 92 far 0 100 0 - 5.4-5.8 HB3 LYS 93 - QG2 THR 92 far 0 89 0 - 5.6-5.7 QE MET 68 - QG2 THR 92 far 0 99 0 - 6.8-7.1 HB3 LEU 69 - QG2 THR 92 far 0 100 0 - 7.2-7.5 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 8.1-8.5 HG13 ILE 83 - QG2 THR 92 far 0 81 0 - 8.6-9.8 HB2 LYS 86 - QG2 THR 92 far 0 93 0 - 8.7-9.7 HB2 GLN 62 - QG2 THR 92 far 0 97 0 - 9.1-10.1 Violated in 1 structures by 0.00 A. Peak 9026 from aliabs.peaks (1.63, 1.16, 21.95 ppm; 3.31 A increased from 3.11 A): 2 out of 5 assignments used, quality = 0.95: HG LEU 108 + QG2 THR 92 OK 79 81 100 98 3.0-3.5 2.1/9028=48, 2.1/9028=38...(17) HB2 LEU 97 + QG2 THR 92 OK 76 76 100 100 3.1-3.4 1.8/10105=58...(38) HB3 LEU 64 - QG2 THR 92 far 0 100 0 - 6.5-7.5 HB2 PRO 57 - QG2 THR 92 far 0 60 0 - 7.6-8.3 HB2 LEU 87 - QG2 THR 92 far 0 99 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 9027 from aliabs.peaks (0.87, 1.16, 21.95 ppm; 2.57 A): 2 out of 7 assignments used, quality = 0.85: QD1 LEU 97 + QG2 THR 92 OK 70 71 100 98 1.7-2.2 9130=35, 3.2/10105=24...(42) QD1 ILE 101 + QG2 THR 92 OK 50 73 100 68 2.7-3.2 3.2/9025=19...(12) QD2 LEU 97 - QG2 THR 92 far 0 85 0 - 3.8-4.1 QD1 LEU 64 - QG2 THR 92 far 0 100 0 - 4.2-4.6 QG2 ILE 101 - QG2 THR 92 far 0 78 0 - 4.4-4.9 QG2 ILE 56 - QG2 THR 92 far 0 83 0 - 8.1-8.7 QG2 ILE 83 - QG2 THR 92 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 9028 from aliabs.peaks (0.77, 1.16, 21.95 ppm; 2.76 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + QG2 THR 92 OK 97 100 100 97 1.6-1.7 9196/9197=41...(24) QD2 LEU 108 + QG2 THR 92 OK 93 99 100 94 1.8-2.1 2.1/9026=23...(27) QG2 VAL 73 - QG2 THR 92 far 0 99 0 - 5.6-5.8 QD2 LEU 72 - QG2 THR 92 far 0 73 0 - 6.4-6.7 QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 9029 from aliabs.peaks (0.34, 1.16, 21.95 ppm; 5.52 A increased from 5.19 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + QG2 THR 92 OK 99 99 100 100 5.3-5.4 2.1/10089=90...(9) Violated in 0 structures by 0.00 A. Peak 9031 from aliabs.peaks (3.42, 1.16, 21.95 ppm; 5.05 A increased from 4.49 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + QG2 THR 92 OK 100 100 100 100 4.5-5.1 9108/10105=73...(9) HB3 TYR 112 - QG2 THR 92 far 0 97 0 - 7.4-8.3 Violated in 1 structures by 0.00 A. Peak 9032 from aliabs.peaks (3.30, 1.16, 21.95 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.78: HB2 TRP 88 + QG2 THR 92 OK 78 85 100 92 3.3-4.7 4.2/10086=50...(9) HD3 ARG 109 - QG2 THR 92 far 0 60 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 9033 from aliabs.peaks (4.56, 1.16, 21.95 ppm; 5.18 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 97 + QG2 THR 92 OK 100 100 100 100 4.7-5.1 3.0/10105=90...(34) HA PRO 98 - QG2 THR 92 poor 19 93 20 - 5.7-6.7 HA MET 59 - QG2 THR 92 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 9040 from aliabs.peaks (3.65, 4.22, 58.61 ppm; 5.86 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 94 + HA LYS 93 OK 100 100 100 100 4.8-4.8 7108/3.6=99...(16) HA THR 92 + HA LYS 93 OK 98 98 100 100 4.8-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 9041 from aliabs.peaks (3.66, 1.41, 24.58 ppm; 5.46 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 94 + HG3 LYS 93 OK 99 99 100 100 4.8-5.5 3.0/7103=84, ~3055=62...(18) HA THR 92 - HG3 LYS 93 far 0 100 0 - 7.7-7.8 Violated in 1 structures by 0.00 A. Peak 9046 from aliabs.peaks (4.23, 3.96, 46.49 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 93 + HA3 GLY 94 OK 99 99 100 100 5.3-5.4 10105/3.5=96...(13) HB THR 92 + HA3 GLY 94 OK 81 83 100 98 7.3-7.4 ~10087=71, 10088/3.5=65...(5) HA PHE 67 - HA3 GLY 94 far 0 63 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9053 from aliabs.peaks (0.77, 3.65, 46.49 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.92: QD2 LEU 72 + HA2 GLY 94 OK 80 83 100 97 3.0-3.3 ~9258=46, ~9258=45...(13) QD2 LEU 95 + HA2 GLY 94 OK 62 68 100 90 4.0-4.2 7119/3.5=42, 3.9/9061=29...(12) QD1 LEU 72 - HA2 GLY 94 far 0 100 0 - 4.5-4.8 QD2 LEU 108 - HA2 GLY 94 far 0 96 0 - 8.0-9.1 QD1 LEU 108 - HA2 GLY 94 far 0 99 0 - 8.4-8.7 QG2 VAL 73 - HA2 GLY 94 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 9056 from aliabs.peaks (0.77, 3.96, 46.49 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 72 + HA3 GLY 94 OK 99 100 100 99 3.8-4.1 9258=72, 8545/3.0=55...(14) QD2 LEU 72 + HA3 GLY 94 OK 70 73 100 96 1.9-2.0 2.1/9258=53, 9053/1.8=46...(12) QD2 LEU 108 - HA3 GLY 94 far 0 99 0 - 6.9-8.2 QG2 VAL 73 - HA3 GLY 94 far 0 99 0 - 7.2-7.5 QD1 LEU 108 - HA3 GLY 94 far 0 100 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 9061 from aliabs.peaks (3.67, 4.28, 54.31 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.82: HA2 GLY 94 + HA LEU 95 OK 82 85 100 96 4.6-4.7 ~7110=44, ~7112=43...(10) HA THR 92 - HA LEU 95 far 0 99 0 - 5.5-5.6 HA ILE 83 - HA ALA 135 far 0 77 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 9062 from aliabs.peaks (2.73, 4.28, 54.31 ppm; 5.10 A): 3 out of 4 assignments used, quality = 0.99: HB2 ASN 96 + HA LEU 95 OK 96 97 100 100 4.2-4.5 1.8/10101=90...(11) HB2 ASN 84 + HA ALA 135 OK 69 73 95 100 5.0-6.0 ~9645=66, ~10034=56...(10) HB3 ASP 137 + HA ALA 135 OK 45 47 100 96 5.4-5.7 3.8/7758=60, 4.5/4583=47...(8) HG3 MET 113 - HA ALA 135 far 0 66 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9063 from aliabs.peaks (1.17, 4.28, 54.31 ppm; 5.60 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 69 + HA LEU 95 OK 95 97 100 97 5.2-5.5 9916/10942=48...(10) QG2 THR 92 - HA LEU 95 far 0 96 0 - 6.8-6.9 HG LEU 64 - HA LEU 95 far 0 83 0 - 7.5-8.2 HB2 LEU 72 - HA LEU 95 far 0 96 0 - 8.4-8.6 QD1 LEU 26 - HA LEU 95 far 0 65 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 9064 from aliabs.peaks (3.65, 1.76, 26.21 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 94 + HG LEU 95 OK 100 100 100 100 5.1-5.2 3.5/7118=100...(12) HA THR 92 + HG LEU 95 OK 98 98 100 100 1.9-2.1 9067/2.1=94...(21) Violated in 0 structures by 0.00 A. Peak 9066 from aliabs.peaks (4.00, 0.83, 26.88 ppm; 4.25 A increased from 4.00 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 69 + QD1 LEU 95 OK 100 100 100 100 3.6-4.1 3.0/9073=65, 8468/2.1=52...(19) HB THR 107 - QD1 LEU 95 far 0 76 0 - 5.9-6.8 HA VAL 63 - QD1 LEU 95 far 0 89 0 - 6.8-7.3 HA LYS 114 - HG LEU 42 far 0 98 0 - 8.6-9.9 HA MET 113 - HG LEU 42 far 0 98 0 - 9.4-10.6 HA GLU 37 - HG LEU 42 far 0 78 0 - 9.7-10.2 HB2 SER 103 - QD1 LEU 95 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9067 from aliabs.peaks (3.67, 0.83, 26.88 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HA THR 92 + QD1 LEU 95 OK 99 100 100 99 1.8-2.1 3006/9074=37...(25) HA2 GLY 94 - QD1 LEU 95 far 0 95 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 9069 from aliabs.peaks (3.12, 0.83, 26.88 ppm; 5.69 A increased from 5.35 A): 1 out of 5 assignments used, quality = 1.00: HB3 ASN 96 + QD1 LEU 95 OK 100 100 100 100 5.3-6.1 3181/7129=84...(15) HA ALA 105 - QD1 LEU 95 far 0 97 0 - 6.5-7.1 HA TYR 119 - HG LEU 42 far 0 95 0 - 6.8-7.6 HA LEU 79 - QD1 LEU 95 far 0 73 0 - 9.2-9.8 HB3 PHE 106 - QD1 LEU 95 far 0 99 0 - 10.0-11.2 Violated in 1 structures by 0.02 A. Peak 9070 from aliabs.peaks (2.76, 0.83, 26.88 ppm; 5.73 A): 3 out of 11 assignments used, quality = 1.00: HB3 TYR 119 + HG LEU 42 OK 86 86 100 100 4.8-5.4 8148/2.1=99, ~8149=83...(19) HB2 ASN 96 + QD1 LEU 95 OK 83 83 100 100 5.1-6.2 1.8/9069=84, 3.9/7129=82...(12) HB3 PHE 43 + HG LEU 42 OK 82 83 100 99 4.7-5.5 3.8/6328=79, ~8157=61...(6) HB2 ASP 41 - HG LEU 42 far 0 97 0 - 6.7-8.1 HG3 GLN 111 - QD1 LEU 95 far 0 83 0 - 6.8-8.2 HB3 ASP 40 - HG LEU 42 far 0 95 0 - 8.3-8.8 HB2 PHE 38 - HG LEU 42 far 0 99 0 - 8.3-8.9 HE3 LYS 76 - QD1 LEU 95 far 0 100 0 - 8.4-10.8 HE2 LYS 76 - QD1 LEU 95 far 0 99 0 - 8.5-10.4 HE2 LYS 114 - QD1 LEU 95 far 0 100 0 - 9.8-13.6 HG3 MET 113 - QD1 LEU 95 far 0 90 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 9071 from aliabs.peaks (2.42, 0.83, 26.88 ppm; 4.34 A): 3 out of 11 assignments used, quality = 1.00: QE MET 46 + HG LEU 42 OK 97 98 100 99 3.7-4.6 10494/2.1=80...(11) HB ILE 91 + QD1 LEU 95 OK 89 97 100 92 3.8-4.0 9930/9074=26, ~8970=23...(15) HG2 MET 46 + HG LEU 42 OK 31 88 35 100 4.5-5.4 ~8151=48, ~10620=43...(16) HG2 MET 59 - QD1 LEU 95 poor 12 87 45 30 3.9-5.9 9128/941=9, 8378/941=8...(6) HG3 MET 59 - QD1 LEU 95 poor 10 92 35 30 4.0-6.4 9128/941=9, 8378/941=8...(6) HG2 MET 68 - QD1 LEU 95 far 0 92 0 - 5.7-5.8 HG3 GLN 25 - QD1 LEU 95 far 0 92 0 - 7.0-8.2 HB3 PRO 118 - HG LEU 42 far 0 99 0 - 8.4-9.6 HG2 GLN 47 - HG LEU 42 far 0 96 0 - 8.6-10.2 HG3 GLN 47 - HG LEU 42 far 0 96 0 - 8.6-9.3 QE MET 46 - QD1 LEU 95 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9072 from aliabs.peaks (1.93, 0.83, 26.88 ppm; 3.78 A): 0 out of 10 assignments used, quality = 0.00: HB2 MET 59 - QD1 LEU 95 far 9 87 10 - 4.3-6.1 HB3 LEU 69 - QD1 LEU 95 far 0 71 0 - 4.7-5.2 QE MET 68 - QD1 LEU 95 far 0 92 0 - 4.9-5.1 HB ILE 101 - QD1 LEU 95 far 0 68 0 - 6.7-7.5 HB2 PRO 118 - HG LEU 42 far 0 99 0 - 7.6-9.5 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.2-8.8 HB3 PRO 98 - QD1 LEU 95 far 0 81 0 - 8.7-9.0 HB3 GLU 122 - HG LEU 42 far 0 76 0 - 9.1-10.0 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 9.2-9.7 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 9.3-9.9 Violated in 20 structures by 0.34 A. Peak 9073 from aliabs.peaks (1.39, 0.83, 26.88 ppm; 4.02 A): 1 out of 11 assignments used, quality = 0.98: HB2 LEU 69 + QD1 LEU 95 OK 98 98 100 100 3.5-4.0 3.0/9066=58...(26) HG LEU 116 - HG LEU 42 far 0 95 0 - 5.6-6.5 HB3 LEU 39 - HG LEU 42 far 0 88 0 - 5.9-7.6 HG LEU 116 - QD1 LEU 95 far 0 97 0 - 6.9-7.8 HG2 ARG 49 - HG LEU 42 far 0 99 0 - 7.3-9.0 HG3 LYS 93 - QD1 LEU 95 far 0 78 0 - 8.1-8.3 HB VAL 82 - QD1 LEU 95 far 0 100 0 - 8.9-9.3 HB2 ARG 109 - QD1 LEU 95 far 0 100 0 - 8.9-9.7 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 9.3-9.9 HB3 ARG 49 - HG LEU 42 far 0 61 0 - 9.5-10.7 HB2 ARG 35 - QD1 LEU 95 far 0 95 0 - 9.7-11.8 Violated in 3 structures by 0.00 A. Peak 9074 from aliabs.peaks (1.16, 0.83, 26.88 ppm; 3.00 A): 2 out of 9 assignments used, quality = 0.99: QG2 THR 92 + QD1 LEU 95 OK 95 100 100 95 2.5-2.9 3006/9067=39...(28) QD1 LEU 69 + QD1 LEU 95 OK 76 81 100 94 1.7-2.0 3.2/9073=31...(28) HG LEU 64 - QD1 LEU 95 far 0 98 0 - 4.2-4.4 HB2 LEU 72 - QD1 LEU 95 far 0 76 0 - 6.0-6.4 QB ALA 105 - QD1 LEU 95 far 0 68 0 - 7.0-7.5 HG12 ILE 56 - QD1 LEU 95 far 0 63 0 - 8.5-10.6 HG12 ILE 56 - HG LEU 42 far 0 61 0 - 8.5-11.1 HG2 LYS 76 - QD1 LEU 95 far 0 99 0 - 8.6-9.4 HG LEU 64 - HG LEU 42 far 0 96 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9075 from aliabs.peaks (3.69, 0.80, 22.82 ppm; 4.01 A): 4 out of 14 assignments used, quality = 0.96: HA THR 92 + QD2 LEU 95 OK 76 76 100 100 3.1-3.4 9067/2.1=74, ~10082=32...(25) HA ILE 91 + QD2 LEU 95 OK 59 71 100 83 3.5-3.8 3.2/8970=18, 8962=17...(19) HB THR 74 + QG2 THR 74 OK 36 36 100 100 2.1-2.1 2.1=100 HA ILE 91 + QD2 LEU 72 OK 33 34 100 99 3.1-3.6 11545/3.9=31...(26) HA ILE 83 - QD1 LEU 79 far 0 91 0 - 4.7-5.0 HA THR 92 - QD2 LEU 72 far 0 37 0 - 5.7-6.0 HA ILE 136 - QD1 LEU 79 far 0 78 0 - 6.4-6.9 HA THR 107 - QD1 LEU 79 far 0 69 0 - 7.5-8.6 HB THR 74 - QD2 LEU 72 far 0 31 0 - 7.9-8.1 HA ILE 91 - QG2 THR 74 far 0 40 0 - 8.0-8.4 HA ILE 91 - QD1 LEU 79 far 0 67 0 - 8.1-8.5 HB THR 74 - QD1 LEU 79 far 0 61 0 - 8.3-8.9 HA THR 92 - QD1 LEU 79 far 0 72 0 - 9.3-9.7 HB THR 74 - QD2 LEU 95 far 0 65 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9078 from aliabs.peaks (0.86, 3.12, 36.78 ppm; 6.42 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 97 + HB3 ASN 96 OK 96 96 100 100 2.9-4.6 7159/7152=95, 9126=90...(14) QD1 LEU 64 - HB3 ASN 96 lone 15 100 90 17 6.6-7.8 941/9069=9, 3228/10110=5 QG2 ILE 56 - HB3 ASN 96 far 0 65 0 - 8.7-10.1 QG2 ILE 101 - HB3 ASN 96 far 0 60 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 9082 from aliabs.peaks (1.65, 4.38, 53.63 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 95 + HA ASN 96 OK 95 95 100 100 6.0-6.1 4.6/7130=100...(24) HD3 LYS 93 + HA ASN 96 OK 91 96 100 96 3.9-6.7 4.9/9085=90, ~11356=57 HB2 MET 68 - HA ASP 30 poor 20 43 45 - 6.9-8.2 HB2 MET 68 - HA ASN 96 far 0 85 0 - 7.6-8.0 HB2 LEU 95 - HA ASP 30 far 0 51 0 - 7.8-9.2 HB VAL 71 - HA ASP 30 far 0 51 0 - 8.5-10.0 HG3 LYS 34 - HA ASP 30 far 0 36 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 9083 from aliabs.peaks (0.79, 4.38, 53.63 ppm; 6.31 A increased from 5.61 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 95 + HA ASN 96 OK 100 100 100 100 6.0-6.1 7128/7130=99...(16) QD2 LEU 95 - HA ASP 30 far 0 58 0 - 7.1-8.1 QD2 LEU 72 - HA ASP 30 far 0 58 0 - 7.2-8.3 QD2 LEU 72 - HA ASN 96 far 0 100 0 - 7.4-7.7 QD1 LEU 108 - HA ASN 96 far 0 60 0 - 8.6-9.1 QD1 LEU 72 - HA ASN 96 far 0 73 0 - 9.0-9.2 QD1 LEU 72 - HA ASP 30 far 0 36 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 9084 from aliabs.peaks (0.88, 4.38, 53.63 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 97 + HA ASN 96 OK 85 85 100 100 6.2-6.5 4.8/7150=96, ~9081=81...(19) QD2 LEU 97 + HA ASN 96 OK 71 71 100 100 4.1-4.5 5.0/7150=95, ~10133=74...(17) QD1 ILE 101 + HA ASN 96 OK 45 87 100 51 6.5-7.1 10171/7150=45, 3222/11427=9 QD1 LEU 64 - HA ASN 96 far 0 99 0 - 7.8-8.2 QD2 LEU 97 - HA ASP 30 far 0 34 0 - 8.9-10.2 QD1 LEU 64 - HA ASP 30 far 0 56 0 - 9.5-10.8 QG2 ILE 101 - HA ASN 96 far 0 90 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9085 from aliabs.peaks (4.24, 4.38, 53.63 ppm; 4.15 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.86: HA LYS 93 + HA ASN 96 OK 86 89 100 97 3.8-4.0 11692/7130=67, 11040=64...(8) HB THR 92 - HA ASN 96 far 0 97 0 - 5.7-6.3 HB THR 99 - HA ASN 96 far 0 63 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 9106 from aliabs.peaks (4.25, 1.26, 41.43 ppm; 4.93 A): 3 out of 4 assignments used, quality = 1.00: HB THR 92 + HB3 LEU 97 OK 100 100 100 100 1.3-1.5 2.1/10105=96...(39) HA LYS 93 + HB3 LEU 97 OK 65 68 100 96 4.4-5.3 4.8/10946=44...(10) HB THR 99 + HB3 LEU 97 OK 52 85 70 87 4.3-6.3 10121/10105=44...(11) HA LEU 95 - HB3 LEU 97 far 0 68 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 9108 from aliabs.peaks (3.42, 1.26, 41.43 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 3.2-3.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9109 from aliabs.peaks (4.24, 1.60, 41.43 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.97: HB THR 92 + HB2 LEU 97 OK 97 97 100 100 2.7-3.3 2.1/10128=92...(37) HB THR 99 - HB2 LEU 97 far 0 63 0 - 5.4-7.6 HA LYS 93 - HB2 LEU 97 far 0 89 0 - 6.0-6.7 HA ILE 101 - HB2 LEU 97 far 0 65 0 - 6.1-6.7 HB THR 102 - HB2 LEU 97 far 0 99 0 - 9.6-11.0 HA THR 102 - HB2 LEU 97 far 0 71 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9110 from aliabs.peaks (3.89, 1.60, 41.43 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + HB2 LEU 97 OK 100 100 100 100 3.3-4.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 9111 from aliabs.peaks (3.42, 1.60, 41.43 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.9-2.6 4.8=100 HB3 TYR 112 + HB2 LEU 79 OK 64 64 100 100 3.9-5.8 8727/3.1=76, ~8717=57...(17) HA THR 74 - HB2 LEU 79 far 0 66 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 9112 from aliabs.peaks (6.85, 0.85, 22.49 ppm; 4.68 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 67 - QD1 LEU 64 far 0 61 0 - 6.5-7.1 HZ2 TRP 88 - QD1 LEU 64 far 0 61 0 - 7.7-8.3 QD PHE 67 - QD2 LEU 97 far 0 96 0 - 8.3-9.4 HZ PHE 23 - QD1 LEU 64 far 0 46 0 - 8.9-10.3 HZ PHE 23 - QD2 LEU 97 far 0 78 0 - 9.4-10.9 Violated in 20 structures by 1.50 A. Peak 9113 from aliabs.peaks (4.25, 0.89, 26.03 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: HB THR 92 + QD1 LEU 97 OK 100 100 100 100 2.6-3.4 2.1/9130=70, 3.0/9116=54...(40) HA LEU 95 - QD1 LEU 97 far 0 73 0 - 5.6-6.2 HA LYS 93 - QD1 LEU 97 far 0 63 0 - 5.9-6.4 HB THR 99 - QD1 LEU 97 far 0 89 0 - 5.9-7.6 HB THR 102 - QD1 LEU 97 far 0 87 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 9115 from aliabs.peaks (3.89, 0.89, 26.03 ppm; 5.50 A increased from 4.40 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 98 + QD1 LEU 97 OK 100 100 100 100 4.7-5.5 4.6=100 HA MET 68 - QD1 LEU 97 far 0 57 0 - 8.3-8.9 HA LEU 72 - QD1 LEU 97 far 0 73 0 - 9.7-10.3 Violated in 1 structures by 0.00 A. Peak 9116 from aliabs.peaks (3.66, 0.89, 26.03 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 2.3-2.9 3006/9130=58...(40) HA2 GLY 94 - QD1 LEU 97 far 0 96 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 9117 from aliabs.peaks (3.43, 0.89, 26.03 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 98 + QD1 LEU 97 OK 98 98 100 100 3.5-4.4 4.6=86, 9133/2.1=84...(18) HB3 TYR 112 - QD1 LEU 97 far 0 76 0 - 7.7-8.6 Violated in 2 structures by 0.00 A. Peak 9122 from aliabs.peaks (4.22, 0.85, 22.49 ppm; 5.65 A increased from 4.76 A): 1 out of 9 assignments used, quality = 0.99: HA LYS 93 + QD2 LEU 97 OK 99 99 100 100 5.4-5.7 11692/10138=69...(12) HA PHE 67 - QD1 LEU 64 far 3 60 5 - 6.1-6.9 HA ILE 101 - QD2 LEU 97 far 0 100 0 - 7.1-7.9 HA TRP 88 - QD1 LEU 64 far 0 34 0 - 7.4-8.3 HA LYS 93 - QD1 LEU 64 far 0 65 0 - 8.1-8.4 HA TRP 88 - QD2 LEU 97 far 0 60 0 - 8.8-9.5 HA PHE 67 - QD2 LEU 97 far 0 95 0 - 9.7-10.1 HB THR 102 - QD2 LEU 97 far 0 89 0 - 9.9-11.5 HA ILE 101 - QD1 LEU 64 far 0 67 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 9123 from aliabs.peaks (3.90, 0.85, 22.49 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.5-4.2 9137=97, 1.8/9125=85...(16) HA TYR 112 - QD1 LEU 64 far 0 34 0 - 4.8-5.6 HD3 PRO 98 - QD1 LEU 64 far 0 67 0 - 8.1-8.6 HA TYR 112 - QD2 LEU 97 far 0 60 0 - 9.1-9.9 Violated in 2 structures by 0.01 A. Peak 9124 from aliabs.peaks (3.66, 0.85, 22.49 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.99: HA THR 92 + QD2 LEU 97 OK 99 99 100 100 3.7-4.0 9116/2.1=94, 3.0/9122=69...(45) HA THR 92 - QD1 LEU 64 poor 19 66 100 29 4.5-4.8 9116/3228=9, 2997/1852=7...(7) HA2 GLY 94 - QD2 LEU 97 far 0 99 0 - 6.9-7.3 HA2 GLY 94 - QD1 LEU 64 far 0 66 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 9125 from aliabs.peaks (3.42, 0.85, 22.49 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.2-3.7 9133=93, 1.8/9123=63...(13) HB3 TYR 112 - QD1 LEU 64 far 0 64 0 - 5.7-6.5 HD2 PRO 98 - QD1 LEU 64 far 0 67 0 - 7.3-7.8 HB3 TYR 112 - QD2 LEU 97 far 0 98 0 - 9.6-10.5 Violated in 1 structures by 0.00 A. Peak 9126 from aliabs.peaks (3.10, 0.85, 22.49 ppm; 5.08 A): 1 out of 10 assignments used, quality = 0.89: HB3 ASN 96 + QD2 LEU 97 OK 89 89 100 100 2.9-4.6 1.8/9081=86...(13) HB3 ASN 96 - QD1 LEU 64 far 0 54 0 - 6.6-7.8 HB3 TRP 88 - QD1 LEU 64 far 0 37 0 - 7.4-9.1 HA ALA 105 - QD1 LEU 64 far 0 67 0 - 7.4-7.9 HB3 TRP 88 - QD2 LEU 97 far 0 65 0 - 8.1-10.0 HA ALA 105 - QD2 LEU 97 far 0 100 0 - 8.2-8.8 HB3 ASP 30 - QD1 LEU 64 far 0 34 0 - 8.8-9.7 HB3 ASP 30 - QD2 LEU 97 far 0 60 0 - 9.1-10.1 HB3 PHE 106 - QD1 LEU 64 far 0 44 0 - 9.7-11.4 HD2 ARG 109 - QD1 LEU 64 far 0 60 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9127 from aliabs.peaks (2.37, 0.85, 22.49 ppm; 5.04 A increased from 4.48 A): 2 out of 5 assignments used, quality = 0.70: HG2 MET 59 + QD2 LEU 97 OK 57 57 100 100 2.9-5.0 3.0/10131=94, ~9129=56...(28) HG2 MET 59 + QD1 LEU 64 OK 30 32 95 99 4.2-5.7 ~11013=52, ~10409=49...(23) HG2 GLN 25 - QD2 LEU 97 far 0 100 0 - 5.8-7.1 HG2 GLN 25 - QD1 LEU 64 far 0 67 0 - 6.5-7.5 HB2 PRO 98 - QD2 LEU 97 far 0 81 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 9128 from aliabs.peaks (2.38, 0.89, 26.03 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.99: HG2 MET 59 + QD1 LEU 97 OK 93 93 100 100 1.7-4.0 3.4/9129=65, ~10131=42...(40) HG3 MET 59 + QD1 LEU 97 OK 89 89 100 100 1.9-4.1 3.4/9129=65, ~10131=42...(39) HB ILE 91 - QD1 LEU 97 far 8 78 10 - 4.6-5.3 HG2 GLN 25 - QD1 LEU 97 far 0 96 0 - 7.3-9.2 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 9129 from aliabs.peaks (1.99, 0.89, 26.03 ppm; 3.51 A): 1 out of 8 assignments used, quality = 0.82: QE MET 59 + QD1 LEU 97 OK 82 85 100 97 1.7-2.4 10083/9130=45, 10407=27...(32) HB2 GLN 111 - QD1 LEU 97 far 0 100 0 - 5.7-6.7 HB VAL 63 - QD1 LEU 97 far 0 92 0 - 7.4-8.7 HB2 GLU 90 - QD1 LEU 97 far 0 63 0 - 8.5-9.4 HB ILE 56 - QD1 LEU 97 far 0 100 0 - 8.5-10.0 QE MET 11 - QD1 LEU 97 far 0 99 0 - 8.9-11.8 HB3 GLU 90 - QD1 LEU 97 far 0 92 0 - 9.1-9.8 QE MET 113 - QD1 LEU 97 far 0 92 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9130 from aliabs.peaks (1.16, 0.89, 26.03 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 97 OK 100 100 100 100 1.7-2.2 9027=54, 2.1/9113=46...(50) QD1 LEU 69 - QD1 LEU 97 poor 16 85 55 34 3.0-3.6 2997/9116=13, 9074/941=7...(7) HG LEU 64 - QD1 LEU 97 far 0 97 0 - 4.6-5.6 QB ALA 105 - QD1 LEU 97 far 0 63 0 - 6.0-6.8 HB2 LEU 72 - QD1 LEU 97 far 0 81 0 - 7.7-8.4 HG12 ILE 56 - QD1 LEU 97 far 0 68 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 9131 from aliabs.peaks (1.64, 3.42, 50.11 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HD3 LYS 93 - HD2 PRO 98 far 0 65 0 - 8.1-9.2 HB2 LEU 95 - HD2 PRO 98 far 0 63 0 - 8.2-8.6 HB3 LEU 64 - HD2 PRO 98 far 0 98 0 - 8.5-9.7 HB2 PRO 57 - HD2 PRO 98 far 0 83 0 - 10.0-10.6 Violated in 20 structures by 3.04 A. Peak 9132 from aliabs.peaks (1.24, 3.42, 50.11 ppm; 4.21 A): 2 out of 7 assignments used, quality = 0.99: HG12 ILE 101 + HD2 PRO 98 OK 97 97 100 100 3.1-3.7 2.1/9175=89, ~9173=59...(27) HB3 LEU 97 + HD2 PRO 98 OK 81 81 100 100 3.2-3.8 1.8/9131=80, 3.0/3231=72...(26) QG2 THR 99 - HD2 PRO 98 far 0 71 0 - 5.8-6.9 HG3 LYS 61 - HD2 PRO 98 far 0 85 0 - 6.5-8.8 HG2 LYS 61 - HD2 PRO 98 far 0 96 0 - 6.7-9.2 QG2 THR 107 - HD2 PRO 98 far 0 65 0 - 7.0-7.7 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 9133 from aliabs.peaks (0.86, 3.42, 50.11 ppm; 3.70 A increased from 3.29 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 97 + HD2 PRO 98 OK 97 97 100 100 3.2-3.7 9125=94, 9137/1.8=64...(13) QD1 LEU 64 - HD2 PRO 98 far 0 99 0 - 7.3-7.8 QG2 ILE 56 - HD2 PRO 98 far 0 63 0 - 9.9-10.3 Violated in 1 structures by 0.00 A. Peak 9134 from aliabs.peaks (1.62, 3.89, 50.11 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.90: HB2 LEU 97 + HD3 PRO 98 OK 90 90 100 100 3.3-4.0 9131/1.8=78, 3.0/3233=74...(28) HD3 LYS 61 - HD3 PRO 98 far 0 68 0 - 6.7-9.7 HD2 LYS 61 - HD3 PRO 98 far 0 71 0 - 7.0-9.9 HB3 LEU 64 - HD3 PRO 98 far 0 99 0 - 9.3-10.5 HG LEU 108 - HD3 PRO 98 far 0 93 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 9135 from aliabs.peaks (1.49, 3.89, 50.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 3.8-4.4 10137/1.8=100...(27) Violated in 0 structures by 0.00 A. Peak 9136 from aliabs.peaks (1.25, 3.89, 50.11 ppm; 4.92 A increased from 4.37 A): 2 out of 6 assignments used, quality = 0.99: HB3 LEU 97 + HD3 PRO 98 OK 97 97 100 100 4.4-4.7 4.8=100 HG12 ILE 101 + HD3 PRO 98 OK 78 78 100 100 4.5-4.9 2.1/9173=98, ~9175=80...(26) QG2 THR 99 - HD3 PRO 98 far 0 93 0 - 6.2-6.9 HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.2-8.8 HG2 LYS 61 - HD3 PRO 98 far 0 100 0 - 6.4-8.8 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 9137 from aliabs.peaks (0.88, 3.89, 50.11 ppm; 3.32 A): 2 out of 5 assignments used, quality = 0.95: QD1 ILE 101 + HD3 PRO 98 OK 90 90 100 100 2.9-3.3 9173=72, 9175/1.8=61...(34) QD2 LEU 97 + HD3 PRO 98 OK 45 65 70 98 3.5-4.2 9133/1.8=48, 3.1/9134=35...(16) QD1 LEU 97 - HD3 PRO 98 far 0 89 0 - 4.7-5.5 QG2 ILE 101 - HD3 PRO 98 far 0 93 0 - 5.8-6.2 QD1 LEU 64 - HD3 PRO 98 far 0 97 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 9138 from aliabs.peaks (1.51, 3.42, 50.11 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.81: HG13 ILE 101 + HD2 PRO 98 OK 81 81 100 100 2.7-3.2 2.1/9175=97, ~9173=78...(26) HG2 LYS 93 - HD2 PRO 98 far 0 65 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 9139 from aliabs.peaks (1.27, 4.55, 62.62 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: QG2 THR 99 + HA PRO 98 OK 100 100 100 100 3.6-3.9 9156=100, 3300/3257=69...(6) HB3 LEU 97 + HA PRO 98 OK 30 99 35 87 5.0-5.2 9108/3.6=61, 4.8/3242=26...(7) QB ALA 104 - HA PRO 98 far 0 71 0 - 5.6-6.9 QG2 THR 102 - HA PRO 98 far 0 100 0 - 8.9-11.5 HG3 LYS 61 - HA PRO 98 far 0 99 0 - 9.0-12.1 HG2 LYS 61 - HA PRO 98 far 0 92 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 9140 from aliabs.peaks (0.88, 4.55, 62.62 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.97: QD1 ILE 101 + HA PRO 98 OK 97 97 100 100 3.7-4.7 9175/3.6=80, 9173/3.6=77...(18) QD1 LEU 97 - HA PRO 98 far 0 97 0 - 6.4-6.6 QG2 ILE 101 - HA PRO 98 far 0 99 0 - 6.8-7.7 QD1 LEU 64 - HA PRO 98 far 0 90 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9141 from aliabs.peaks (1.49, 2.35, 32.00 ppm; 6.26 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 101 + HB2 PRO 98 OK 100 100 100 100 3.2-4.4 10136=100, 2.1/8304=100...(34) Violated in 0 structures by 0.00 A. Peak 9142 from aliabs.peaks (0.87, 2.04, 27.30 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.93: QD1 ILE 101 + HG2 PRO 98 OK 81 81 100 100 1.9-2.5 9175/2.3=48, 9173/2.3=44...(44) QD1 ILE 101 + HG3 PRO 98 OK 64 64 100 100 3.1-3.7 9175/2.3=48, 9173/2.3=44...(42) QG2 ILE 101 - HG2 PRO 98 far 0 85 0 - 4.2-4.7 QD1 LEU 97 - HG2 PRO 98 far 0 78 0 - 5.0-5.9 QG2 ILE 101 - HG3 PRO 98 far 0 68 0 - 5.0-5.7 QD2 LEU 97 - HG2 PRO 98 far 0 78 0 - 5.3-5.7 QD2 LEU 97 - HG3 PRO 98 far 0 62 0 - 5.3-5.9 QD1 LEU 97 - HG3 PRO 98 far 0 62 0 - 5.7-6.7 QD1 LEU 64 - HG2 PRO 98 far 0 100 0 - 9.0-9.6 QD1 LEU 64 - HG3 PRO 98 far 0 86 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9143 from aliabs.peaks (1.25, 2.04, 27.30 ppm; 4.25 A): 2 out of 12 assignments used, quality = 0.92: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 2.6-3.8 3.0/10534=58, ~9175=55...(37) HG12 ILE 101 + HG3 PRO 98 OK 62 62 100 100 3.8-4.4 ~9175=55, ~9173=53...(37) HB3 LEU 97 - HG2 PRO 98 far 10 97 10 - 4.8-5.3 QG2 THR 99 - HG2 PRO 98 far 0 93 0 - 5.0-6.0 HG3 LYS 61 - HG3 PRO 98 far 0 83 0 - 5.5-8.2 HG2 LYS 61 - HG3 PRO 98 far 0 87 0 - 5.7-8.1 HB3 LEU 97 - HG3 PRO 98 far 0 82 0 - 5.7-6.2 QG2 THR 102 - HG2 PRO 98 far 0 92 0 - 6.0-8.6 QG2 THR 99 - HG3 PRO 98 far 0 76 0 - 6.0-6.7 HG3 LYS 61 - HG2 PRO 98 far 0 99 0 - 6.5-9.0 HG2 LYS 61 - HG2 PRO 98 far 0 100 0 - 6.7-9.2 QG2 THR 102 - HG3 PRO 98 far 0 75 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 9144 from aliabs.peaks (1.32, 2.04, 27.30 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 60 + HG2 PRO 98 OK 92 92 100 100 2.3-3.1 9145/2.3=71, 8327=68...(15) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.9-2.7 8327/1.8=76, 9145/2.3=71...(16) QB ALA 104 - HG2 PRO 98 poor 19 60 50 63 4.3-4.9 10176/10534=24...(7) QB ALA 104 - HG3 PRO 98 far 0 46 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 9145 from aliabs.peaks (1.31, 3.42, 50.11 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.80: QB ALA 60 + HD2 PRO 98 OK 68 68 100 100 1.9-2.3 10177/9175=74...(15) QB ALA 104 + HD2 PRO 98 OK 39 87 55 81 4.3-5.1 10129/9175=43...(6) Violated in 0 structures by 0.00 A. Peak 9146 from aliabs.peaks (1.31, 3.89, 50.11 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.68: QB ALA 60 + HD3 PRO 98 OK 68 68 100 100 1.9-2.7 9145/1.8=83...(14) QB ALA 104 - HD3 PRO 98 far 0 87 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 9147 from aliabs.peaks (4.76, 2.35, 32.00 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9148 from aliabs.peaks (0.90, 4.11, 62.82 ppm; 4.49 A): 2 out of 5 assignments used, quality = 0.96: QD1 ILE 101 + HA THR 99 OK 90 98 100 91 3.3-4.0 3360/10152=48...(13) QD1 LEU 97 + HA THR 99 OK 60 99 70 87 4.6-6.4 9130/10120=60...(11) QG2 ILE 101 - HA THR 99 far 0 97 0 - 5.6-6.2 HB2 LEU 108 - HA THR 99 far 0 68 0 - 8.6-9.9 HB2 LEU 64 - HA THR 99 far 0 90 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 9151 from aliabs.peaks (2.35, 1.27, 21.65 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 98 + QG2 THR 99 OK 100 100 100 100 4.1-4.5 2.3/9156=92, 8305=80...(11) Violated in 0 structures by 0.00 A. Peak 9152 from aliabs.peaks (1.90, 1.27, 21.65 ppm; 4.76 A increased from 3.80 A): 3 out of 7 assignments used, quality = 0.94: HB3 ARG 89 + QG2 THR 99 OK 81 100 100 81 3.7-5.3 3.5/10114=39...(7) HB3 LYS 93 + QG2 THR 99 OK 57 95 65 93 4.7-5.7 3.4/9154=66...(5) HB2 ARG 89 + QG2 THR 99 OK 31 60 65 80 3.9-6.1 3.5/10114=39...(6) HB ILE 101 - QG2 THR 99 far 0 100 0 - 6.1-6.7 QE MET 68 - QG2 THR 99 far 0 97 0 - 9.5-10.5 HB2 LYS 86 - QG2 THR 99 far 0 87 0 - 9.5-10.9 HB2 MET 59 - QG2 THR 99 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 9153 from aliabs.peaks (2.00, 1.27, 21.65 ppm; 3.65 A): 0 out of 3 assignments used, quality = 0.00: QE MET 59 - QG2 THR 99 far 0 100 0 - 6.9-8.1 HB3 GLU 90 - QG2 THR 99 far 0 100 0 - 7.8-9.0 HB2 GLU 90 - QG2 THR 99 far 0 95 0 - 7.8-9.2 Violated in 20 structures by 3.06 A. Peak 9154 from aliabs.peaks (1.67, 1.27, 21.65 ppm; 4.38 A increased from 3.51 A): 1 out of 3 assignments used, quality = 0.80: HD3 LYS 93 + QG2 THR 99 OK 80 99 95 85 3.3-5.1 3.0/10116=67...(5) HG2 ARG 89 - QG2 THR 99 far 5 100 5 - 4.8-6.5 HG LEU 97 - QG2 THR 99 far 0 95 0 - 7.0-8.4 Violated in 1 structures by 0.04 A. Peak 9155 from aliabs.peaks (0.88, 1.27, 21.65 ppm; 2.93 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 101 - QG2 THR 99 far 0 95 0 - 4.7-5.4 QD1 LEU 97 - QG2 THR 99 far 0 93 0 - 6.3-7.6 QG2 ILE 101 - QG2 THR 99 far 0 97 0 - 6.7-7.2 QD1 LEU 64 - QG2 THR 99 far 0 95 0 - 9.3-10.3 Violated in 20 structures by 1.87 A. Peak 9156 from aliabs.peaks (4.55, 1.27, 21.65 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 98 + QG2 THR 99 OK 96 100 100 96 3.6-3.9 3257/3300=54, 9139=50...(6) HA LEU 97 - QG2 THR 99 far 0 95 0 - 6.4-7.3 Violated in 2 structures by 0.01 A. Peak 9158 from aliabs.peaks (4.53, 4.11, 62.82 ppm; 5.36 A increased from 4.29 A): 2 out of 2 assignments used, quality = 0.95: HA PRO 98 + HA THR 99 OK 92 92 100 100 4.4-5.2 3257/3.0=84, 9156/3.2=79...(14) HA LEU 97 + HA THR 99 OK 36 60 70 86 5.8-6.7 3.7/9148=30, 3.0/3293=26...(11) Violated in 0 structures by 0.00 A. Peak 9159 from aliabs.peaks (4.56, 4.27, 68.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA PRO 98 + HB THR 99 OK 96 96 100 100 4.5-4.7 3.6/3295=99, 9156/2.1=97...(12) HA LEU 97 + HB THR 99 OK 68 100 70 97 6.2-7.7 9033/10121=76...(10) Violated in 0 structures by 0.00 A. Peak 9161 from aliabs.peaks (1.25, 4.30, 57.98 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.77: QG2 THR 99 + HA SER 100 OK 77 95 100 81 3.5-4.0 10118/3308=54...(4) QG2 THR 102 - HA SER 100 far 0 93 0 - 6.7-7.5 HG12 ILE 101 - HA SER 100 far 0 76 0 - 6.9-7.1 HB3 LEU 97 - HA SER 100 far 0 98 0 - 7.4-8.7 Violated in 4 structures by 0.04 A. Peak 9162 from aliabs.peaks (0.89, 4.30, 57.98 ppm; 5.64 A increased from 4.51 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 101 + HA SER 100 OK 100 100 100 100 4.8-5.6 3360/7184=91...(11) QG2 ILE 101 + HA SER 100 OK 100 100 100 100 5.8-5.9 3336/7184=92, ~9166=63...(11) QD1 LEU 97 - HA SER 100 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 9164 from aliabs.peaks (1.25, 3.83, 62.85 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.95: QG2 THR 99 + HB2 SER 100 OK 95 95 100 100 3.6-4.2 10118/1.8=91...(6) HG12 ILE 101 - HB2 SER 100 far 0 76 0 - 6.2-8.1 QG2 THR 102 - HB2 SER 100 far 0 93 0 - 6.9-8.7 HB3 LEU 97 - HB2 SER 100 far 0 98 0 - 7.6-9.6 HG3 LYS 61 - HB2 SER 100 far 0 99 0 - 9.2-11.9 HG2 LYS 61 - HB2 SER 100 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9168 from aliabs.peaks (3.84, 1.90, 37.21 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 104 + HB ILE 101 OK 100 100 100 100 2.4-2.9 2.1/9199=99, 9169/2.1=99...(24) HB2 SER 100 - HB ILE 101 far 0 96 0 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 9169 from aliabs.peaks (3.84, 0.89, 17.24 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: HA ALA 104 + QG2 ILE 101 OK 100 100 100 100 2.0-2.5 2.1/10133=69...(25) HA GLN 133 - QG2 ILE 136 far 0 69 0 - 4.3-4.4 HA THR 110 - QG2 ILE 136 far 0 36 0 - 5.1-6.4 HA LEU 66 - QG2 ILE 56 far 0 99 0 - 5.2-6.2 HB2 SER 100 - QG2 ILE 101 far 0 95 0 - 6.1-7.0 HA LYS 36 - QG2 ILE 56 far 0 91 0 - 9.6-10.9 HA ALA 104 - QG2 ILE 56 far 0 100 0 - 9.8-10.8 HA MET 68 - QG2 ILE 56 far 0 91 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9171 from aliabs.peaks (3.89, 1.49, 27.13 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 98 + HG13 ILE 101 OK 99 99 100 100 3.8-4.4 9173/2.1=99, 9135=88...(27) Violated in 0 structures by 0.00 A. Peak 9172 from aliabs.peaks (4.55, 0.89, 13.44 ppm; 3.67 A): 2 out of 4 assignments used, quality = 0.98: HA LEU 97 + QD1 ILE 101 OK 97 97 100 99 2.9-3.3 3.0/10178=61...(23) HA PRO 98 + QD1 ILE 101 OK 30 100 30 99 3.7-4.7 3.6/9175=53, 3.6/9173=50...(18) HA MET 59 - QD1 ILE 101 poor 18 92 20 - 3.8-4.9 HA ASP 13 - QD1 ILE 101 far 0 71 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 9173 from aliabs.peaks (3.88, 0.89, 13.44 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.95: HD3 PRO 98 + QD1 ILE 101 OK 95 95 100 100 2.9-3.3 1.8/9175=83, 9137=52...(35) Violated in 0 structures by 0.00 A. Peak 9175 from aliabs.peaks (3.43, 0.89, 13.44 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 1.6-1.9 1.8/9173=76...(35) Violated in 0 structures by 0.00 A. Peak 9179 from aliabs.peaks (4.00, 0.89, 13.44 ppm; 5.03 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.61: HB THR 107 + QD1 ILE 101 OK 61 65 100 94 4.5-5.3 9203/10129=34...(17) HB3 SER 100 - QD1 ILE 101 far 14 97 15 - 4.7-6.3 HB2 SER 103 - QD1 ILE 101 far 0 97 0 - 6.7-7.5 HA VAL 63 - QD1 ILE 101 far 0 81 0 - 7.4-8.5 HA LEU 69 - QD1 ILE 101 far 0 99 0 - 9.2-9.6 Violated in 2 structures by 0.01 A. Peak 9180 from aliabs.peaks (2.03, 0.89, 13.44 ppm; 3.11 A): 3 out of 5 assignments used, quality = 0.99: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 1.9-2.5 2.3/9175=56, 2.3/9173=50...(43) QE MET 59 + QD1 ILE 101 OK 76 85 100 90 2.2-3.5 10407=25, 9200/10129=19...(27) HG3 PRO 98 + QD1 ILE 101 OK 57 57 100 100 3.1-3.7 2.3/9175=56, 2.3/9173=50...(41) HB VAL 63 - QD1 ILE 101 far 0 76 0 - 9.2-10.2 HB2 GLU 90 - QD1 ILE 101 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9181 from aliabs.peaks (2.38, 0.89, 13.44 ppm; 4.21 A increased from 3.74 A): 2 out of 5 assignments used, quality = 0.93: HG3 MET 59 + QD1 ILE 101 OK 80 81 100 99 1.9-4.3 ~10132=31, 8328/8319=30...(43) HG2 MET 59 + QD1 ILE 101 OK 65 87 75 99 2.1-5.1 9186/3.1=33, ~10132=31...(45) HB ILE 91 - QD1 ILE 101 far 0 68 0 - 7.2-7.7 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 8.7-10.8 HG3 GLN 25 - QD1 ILE 101 far 0 81 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 9183 from aliabs.peaks (2.05, 1.23, 27.13 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 2.6-3.8 10534/3.0=64, ~9175=62...(37) HG3 PRO 98 + HG12 ILE 101 OK 99 99 100 100 3.8-4.4 ~9175=62, ~9173=59...(37) HB3 GLN 62 - HG12 ILE 101 far 0 96 0 - 8.7-9.5 HB3 GLU 37 - HD3 LYS 123 far 0 65 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 9185 from aliabs.peaks (3.12, 0.89, 17.24 ppm; 5.24 A): 2 out of 13 assignments used, quality = 0.84: HD2 ARG 109 + QG2 ILE 136 OK 69 69 100 100 2.3-4.9 9338/9332=81, ~9668=60...(24) HB3 PHE 106 + QG2 ILE 101 OK 48 99 75 64 5.4-7.5 3438/9225=49...(5) HB3 PHE 106 - QG2 ILE 136 far 3 66 5 - 5.8-7.9 HA ALA 105 - QG2 ILE 101 far 0 97 0 - 6.1-6.5 HA VAL 80 - QG2 ILE 136 far 0 55 0 - 6.9-7.2 HD2 ARG 145 - QG2 ILE 101 far 0 100 0 - 7.4-23.6 HD3 ARG 145 - QG2 ILE 136 far 0 69 0 - 7.6-18.5 HA ALA 105 - QG2 ILE 136 far 0 64 0 - 8.1-9.2 HD3 ARG 145 - QG2 ILE 101 far 0 100 0 - 8.6-23.2 HB3 ASN 96 - QG2 ILE 56 far 0 100 0 - 8.7-10.1 HD2 ARG 145 - QG2 ILE 136 far 0 69 0 - 8.9-19.1 HA LEU 79 - QG2 ILE 136 far 0 42 0 - 9.0-9.5 HB3 ASN 96 - QG2 ILE 101 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 9186 from aliabs.peaks (2.37, 0.89, 17.24 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.73: HG2 MET 59 + QG2 ILE 101 OK 50 73 70 98 3.5-5.4 3.7/10140=46...(36) HG3 MET 59 + QG2 ILE 101 OK 45 65 70 97 2.5-5.2 3.7/10140=46...(34) HG2 GLN 25 - QG2 ILE 56 far 0 100 0 - 4.7-6.5 HG2 MET 59 - QG2 ILE 56 far 0 73 0 - 4.7-7.7 HG3 GLN 25 - QG2 ILE 56 far 0 65 0 - 5.1-6.4 HG3 MET 59 - QG2 ILE 56 far 0 65 0 - 5.6-8.1 HB2 PRO 98 - QG2 ILE 101 far 0 65 0 - 5.7-6.4 HG3 MET 11 - QG2 ILE 101 far 0 100 0 - 9.7-16.2 HG2 MET 46 - QG2 ILE 56 far 0 67 0 - 9.8-10.7 Violated in 6 structures by 0.20 A. Peak 9187 from aliabs.peaks (2.41, 4.21, 60.96 ppm; 6.12 A): 7 out of 12 assignments used, quality = 1.00: HG2 MET 46 + HA PHE 45 OK 92 93 100 99 6.1-6.5 ~8172=69, 6388/3.6=62...(10) HG3 GLN 47 + HA PHE 45 OK 91 92 100 100 4.2-5.3 4.9/6431=74...(14) HG2 GLN 47 + HA PHE 45 OK 80 92 90 96 5.2-6.9 4.9/6431=74, 1.8/9602=38...(12) QE MET 46 + HA PHE 43 OK 71 71 100 100 3.6-4.3 10486=63, 10683/4.8=61...(16) HG2 MET 46 + HA PHE 43 OK 69 69 100 100 2.5-3.4 3.3/10486=58, 3.0/971=51...(19) HG3 MET 59 + HA ILE 101 OK 48 97 50 100 5.2-8.2 9181/3361=45, ~9186=42...(28) HG2 MET 59 + HA ILE 101 OK 23 93 25 100 6.3-9.0 ~9186=37, 9181/3361=35...(30) HG3 GLN 47 - HA PHE 43 poor 16 68 35 68 6.3-7.0 8178/4.8=50, 4.9/6394=29 HG2 GLN 47 - HA PHE 43 far 10 68 15 - 5.9-7.6 QE MET 46 - HA PHE 45 far 0 95 0 - 7.2-7.4 HB3 PRO 118 - HA PHE 45 far 0 99 0 - 8.0-9.9 HB3 PRO 118 - HA PHE 43 far 0 76 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 9189 from aliabs.peaks (0.89, 4.21, 63.05 ppm; 5.42 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + HA THR 102 OK 100 100 100 100 3.9-4.2 3343/3.0=92...(15) QD1 ILE 101 - HA THR 102 far 0 100 0 - 6.6-6.8 QD1 LEU 97 - HA THR 102 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 9190 from aliabs.peaks (0.88, 4.23, 69.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + HB THR 102 OK 97 97 100 100 3.1-4.4 9191/2.1=98, 3343/3.9=94...(10) QD1 ILE 101 + HB THR 102 OK 91 96 95 100 6.5-7.6 ~9191=81, ~9189=73...(8) QD1 LEU 97 - HB THR 102 far 0 95 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 9191 from aliabs.peaks (0.88, 1.27, 22.25 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 101 + QG2 THR 102 OK 97 97 100 100 2.1-4.4 9190/2.1=98, 3343/4.0=93...(8) QD1 ILE 101 + QG2 THR 102 OK 95 96 100 100 5.1-7.0 ~9190=80, ~9189=70...(9) QD1 LEU 97 - QG2 THR 102 far 5 95 5 - 7.1-9.1 QD1 LEU 64 - QG2 THR 102 far 0 93 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 9194 from aliabs.peaks (1.15, 3.85, 54.97 ppm; 4.59 A): 2 out of 8 assignments used, quality = 1.00: QG2 THR 92 + HA ALA 104 OK 99 99 100 100 3.5-4.2 9197/2.1=100, 10084=82...(17) QB ALA 105 + HA ALA 104 OK 87 87 100 100 5.0-5.0 7229/3.6=76, 9222/2.1=74...(14) QD1 LEU 69 - HA MET 68 far 0 33 0 - 5.2-5.4 QD1 LEU 69 - HA ALA 104 far 0 60 0 - 6.9-7.4 HG LEU 64 - HA MET 68 far 0 67 0 - 8.8-9.1 QG2 THR 92 - HA MET 68 far 0 65 0 - 8.8-9.2 HG2 LYS 76 - HA MET 68 far 0 56 0 - 9.4-9.8 HG LEU 64 - HA ALA 104 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9195 from aliabs.peaks (0.88, 1.29, 18.45 ppm; 2.59 A): 3 out of 8 assignments used, quality = 0.99: QG2 ILE 101 + QB ALA 104 OK 87 90 100 96 2.6-3.0 10181=43, 2.1/9199=41...(20) QD1 ILE 101 + QB ALA 104 OK 83 87 100 96 1.8-2.7 3.2/9199=29...(27) QD1 LEU 97 + QB ALA 104 OK 37 85 65 68 2.8-4.1 9130/9197=26...(11) QD2 LEU 97 - QB ALA 104 far 0 71 0 - 4.9-5.7 QD1 LEU 64 - QB ALA 104 far 0 99 0 - 6.2-6.8 QG2 ILE 83 - QB ALA 104 far 0 97 0 - 8.5-9.2 QG2 ILE 56 - QB ALA 104 far 0 93 0 - 9.3-10.1 QG2 ILE 136 - QB ALA 104 far 0 87 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 9196 from aliabs.peaks (0.75, 1.29, 18.45 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.84: QD1 LEU 108 + QB ALA 104 OK 84 87 100 97 2.7-3.2 10172=70, 9221/9222=33...(17) QD2 LEU 108 - QB ALA 104 far 14 96 15 - 2.4-4.3 QG2 VAL 73 - QB ALA 104 far 0 68 0 - 7.7-8.0 QD1 LEU 87 - QB ALA 104 far 0 81 0 - 9.1-9.8 QD1 LEU 72 - QB ALA 104 far 0 76 0 - 9.2-9.6 Violated in 2 structures by 0.01 A. Peak 9197 from aliabs.peaks (1.15, 1.29, 18.45 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.96: QG2 THR 92 + QB ALA 104 OK 96 99 100 97 2.2-2.5 10088=57, 9194/2.1=31...(20) QB ALA 105 - QB ALA 104 far 0 85 0 - 3.4-3.5 QD1 LEU 69 - QB ALA 104 far 0 63 0 - 5.9-6.3 HG LEU 64 - QB ALA 104 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9198 from aliabs.peaks (3.10, 1.29, 18.45 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 105 + QB ALA 104 OK 99 99 100 100 3.6-3.7 2.1/9222=88, 2.9/7227=87...(13) HB3 TRP 88 + QB ALA 104 OK 37 71 80 66 4.0-5.2 8927/9222=34...(4) HB3 PHE 106 - QB ALA 104 far 0 71 0 - 5.8-6.7 HD2 ARG 145 - QB ALA 104 far 0 87 0 - 6.8-23.2 HD3 ARG 145 - QB ALA 104 far 0 85 0 - 7.9-22.9 HB3 ASN 96 - QB ALA 104 far 0 85 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 9199 from aliabs.peaks (1.91, 1.29, 18.45 ppm; 3.27 A): 1 out of 10 assignments used, quality = 0.99: HB ILE 101 + QB ALA 104 OK 99 99 100 100 1.7-1.8 10176=97, 2.1/10181=60...(25) HB3 ARG 89 - QB ALA 104 far 0 96 0 - 4.6-6.0 HB2 MET 59 - QB ALA 104 far 0 100 0 - 4.9-6.5 HB2 ARG 89 - QB ALA 104 far 0 81 0 - 5.0-6.8 HB3 LYS 93 - QB ALA 104 far 0 81 0 - 7.3-7.8 HB2 LYS 86 - QB ALA 104 far 0 97 0 - 7.9-9.5 HB3 GLN 111 - QB ALA 104 far 0 93 0 - 9.0-9.6 HG13 ILE 83 - QB ALA 104 far 0 89 0 - 9.3-10.7 QE MET 68 - QB ALA 104 far 0 100 0 - 9.4-9.9 HB2 GLN 62 - QB ALA 104 far 0 92 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 9200 from aliabs.peaks (1.99, 1.29, 18.45 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.82: QE MET 59 + QB ALA 104 OK 82 90 95 96 2.4-3.8 10405=52, 10402/2.1=45...(14) HB2 GLN 111 - QB ALA 104 far 0 100 0 - 7.9-8.5 HB2 GLU 90 - QB ALA 104 far 0 71 0 - 8.5-9.1 HB3 GLU 90 - QB ALA 104 far 0 96 0 - 9.2-9.8 QE MET 113 - QB ALA 104 far 0 96 0 - 9.8-10.6 QE MET 11 - QB ALA 104 far 0 100 0 - 10.0-12.8 Violated in 3 structures by 0.04 A. Peak 9201 from aliabs.peaks (1.62, 1.29, 18.45 ppm; 4.28 A increased from 3.81 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 108 + QB ALA 104 OK 98 98 100 100 3.5-4.2 2.1/9196=94...(16) HB2 LEU 97 + QB ALA 104 OK 92 97 100 95 3.6-4.4 10128/9197=70...(13) HB3 LEU 64 - QB ALA 104 far 0 96 0 - 7.8-9.0 HD3 LYS 61 - QB ALA 104 far 0 81 0 - 9.0-12.1 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 9.3-10.3 HG2 ARG 144 - QB ALA 104 far 0 93 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 9202 from aliabs.peaks (2.38, 1.29, 18.45 ppm; 5.83 A): 3 out of 3 assignments used, quality = 0.96: HG3 MET 59 + QB ALA 104 OK 81 81 100 100 4.1-5.9 3.4/9200=99, ~10402=71...(12) HG2 MET 59 + QB ALA 104 OK 61 87 70 100 3.9-6.8 3.4/9200=99, ~10402=71...(13) HB ILE 91 + QB ALA 104 OK 42 68 85 73 6.2-6.5 8968/9197=47...(3) Violated in 0 structures by 0.00 A. Peak 9203 from aliabs.peaks (4.01, 1.29, 18.45 ppm; 4.40 A increased from 3.70 A): 1 out of 5 assignments used, quality = 0.93: HB THR 107 + QB ALA 104 OK 93 93 100 100 4.0-4.3 3403/2.1=83...(15) HB2 SER 103 - QB ALA 104 far 0 100 0 - 5.3-5.5 HB3 SER 100 - QB ALA 104 far 0 100 0 - 5.7-6.4 HA LEU 69 - QB ALA 104 far 0 99 0 - 9.0-9.4 HA VAL 63 - QB ALA 104 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 9204 from aliabs.peaks (4.23, 1.29, 18.45 ppm; 4.19 A increased from 3.53 A): 2 out of 5 assignments used, quality = 0.98: HB THR 92 + QB ALA 104 OK 89 89 100 100 3.8-4.3 2.1/9197=98...(16) HA ILE 101 + QB ALA 104 OK 81 81 100 100 3.9-4.1 3.0/9199=77...(25) HA THR 102 - QB ALA 104 far 0 85 0 - 4.9-5.7 HB THR 102 - QB ALA 104 far 0 100 0 - 6.0-6.9 HA LYS 93 - QB ALA 104 far 0 97 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 9205 from aliabs.peaks (4.48, 1.29, 18.45 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.85: HA SER 103 + QB ALA 104 OK 85 92 100 92 4.3-4.5 9209/7227=74...(5) Violated in 0 structures by 0.00 A. Peak 9210 from aliabs.peaks (7.50, 1.13, 17.85 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.83: HD1 TRP 88 + QB ALA 105 OK 83 89 100 94 1.8-2.3 8926=45, 3.9/9211=35...(13) Violated in 0 structures by 0.00 A. Peak 9211 from aliabs.peaks (3.30, 1.13, 17.85 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 88 + QB ALA 105 OK 92 95 100 98 1.8-2.8 1.8/8927=51, 8928=44...(11) HD3 ARG 109 - QB ALA 105 far 0 76 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 9213 from aliabs.peaks (3.84, 1.13, 17.85 ppm; 5.58 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 104 + QB ALA 105 OK 99 99 100 100 5.0-5.0 2.1/9222=100...(14) HA THR 110 - QB ALA 105 far 0 81 0 - 8.4-9.1 HB2 SER 100 - QB ALA 105 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 9214 from aliabs.peaks (3.96, 1.13, 17.85 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: HA PHE 106 + QB ALA 105 OK 100 100 100 100 3.8-3.9 3.0/7237=82, 3.0/9228=59...(14) HA LYS 86 + QB ALA 105 OK 50 98 100 51 3.8-4.2 11698/11675=30...(4) HB3 SER 103 - QB ALA 105 far 0 99 0 - 5.3-6.8 HA3 GLY 143 - QB ALA 105 far 0 100 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 9215 from aliabs.peaks (4.21, 1.13, 17.85 ppm; 4.40 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.87: HA TRP 88 + QB ALA 105 OK 87 87 100 100 4.3-4.4 3.0/9211=79...(12) HA THR 102 - QB ALA 105 far 0 97 0 - 7.4-8.0 HA ILE 101 - QB ALA 105 far 0 99 0 - 8.0-8.3 HA LYS 85 - QB ALA 105 far 0 68 0 - 8.1-8.6 HB THR 102 - QB ALA 105 far 0 63 0 - 8.2-9.3 HA LYS 93 - QB ALA 105 far 0 87 0 - 9.7-10.1 Violated in 1 structures by 0.00 A. Peak 9219 from aliabs.peaks (0.75, 3.10, 54.99 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 108 + HA ALA 105 OK 93 93 100 100 2.0-2.4 9260=85, 9221/2.1=84...(19) QD2 LEU 108 + HA ALA 105 OK 89 99 90 100 3.4-4.8 2.1/9260=70, 9263=54...(16) QG2 VAL 73 - HA ALA 105 far 0 78 0 - 6.6-6.9 QD1 LEU 87 - HA ALA 105 far 0 71 0 - 8.1-9.3 QD1 ILE 136 - HA ALA 105 far 0 71 0 - 9.2-10.0 QD1 LEU 72 - HA ALA 105 far 0 85 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 9220 from aliabs.peaks (0.88, 1.13, 17.85 ppm; 3.81 A): 0 out of 7 assignments used, quality = 0.00: QG2 ILE 83 - QB ALA 105 far 0 90 0 - 4.9-5.7 QG2 ILE 101 - QB ALA 105 far 0 97 0 - 5.7-6.1 QD1 LEU 97 - QB ALA 105 far 0 93 0 - 6.0-6.8 QD1 ILE 101 - QB ALA 105 far 0 95 0 - 6.0-6.6 QG2 ILE 136 - QB ALA 105 far 0 95 0 - 6.2-7.4 QD1 LEU 64 - QB ALA 105 far 0 95 0 - 7.9-8.3 QG2 VAL 80 - QB ALA 105 far 0 71 0 - 9.5-10.1 Violated in 20 structures by 0.71 A. Peak 9221 from aliabs.peaks (0.76, 1.13, 17.85 ppm; 3.53 A increased from 3.32 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 108 + QB ALA 105 OK 98 99 100 100 3.3-3.6 9260/2.1=53...(29) QD2 LEU 108 - QB ALA 105 far 0 100 0 - 4.4-5.6 QG2 VAL 73 - QB ALA 105 far 0 90 0 - 6.6-6.9 QD1 ILE 136 - QB ALA 105 far 0 85 0 - 7.6-8.4 QD1 LEU 72 - QB ALA 105 far 0 95 0 - 9.1-9.4 Violated in 1 structures by 0.00 A. Peak 9222 from aliabs.peaks (1.28, 1.13, 17.85 ppm; 3.63 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 104 + QB ALA 105 OK 94 95 100 100 3.4-3.5 7227/7229=70, 4.1=70...(12) QG2 THR 99 - QB ALA 105 far 0 93 0 - 6.9-7.3 QG2 THR 102 - QB ALA 105 far 0 95 0 - 7.0-7.6 HB3 LEU 97 - QB ALA 105 far 0 87 0 - 7.7-8.1 HG LEU 79 - QB ALA 105 far 0 65 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 9228 from aliabs.peaks (2.96, 1.13, 17.85 ppm; 4.09 A increased from 3.85 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 106 + QB ALA 105 OK 97 97 100 99 3.9-4.4 7239/7237=80, 4.7=66...(7) HA VAL 82 - QB ALA 105 far 0 60 0 - 6.6-7.1 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 9.5-11.9 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 9.8-11.9 Violated in 3 structures by 0.03 A. Peak 9230 from aliabs.peaks (2.09, 7.13, 131.28 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLU 142 - QD PHE 106 far 0 100 0 - 8.3-11.1 Violated in 20 structures by 2.60 A. Peak 9231 from aliabs.peaks (1.93, 7.13, 131.28 ppm; 6.80 A): 0 out of 6 assignments used, quality = 0.00: HB2 ARG 140 - QD PHE 106 lone 1 100 55 2 4.8-8.2 HB ILE 101 - QD PHE 106 far 0 65 0 - 7.4-9.0 HB ILE 136 - QD PHE 106 far 0 100 0 - 7.4-8.8 HB2 LYS 86 - QD PHE 106 far 0 98 0 - 7.9-11.1 HB2 MET 59 - QD PHE 106 far 0 85 0 - 8.1-10.9 HG13 ILE 83 - QD PHE 106 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 9232 from aliabs.peaks (1.12, 3.95, 60.28 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 105 + HA PHE 106 OK 93 93 100 100 3.8-3.9 7237/3.0=93, 9228/3.0=81...(14) Violated in 0 structures by 0.00 A. Peak 9234 from aliabs.peaks (1.57, 3.95, 60.28 ppm; 5.64 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 109 + HA PHE 106 OK 99 99 100 100 4.5-6.0 11591=98, 2.8/3539=88...(10) HG2 ARG 109 + HA PHE 106 OK 98 98 100 100 5.2-6.0 1.8/11591=95...(10) HG2 ARG 145 - HA PHE 106 far 0 100 0 - 8.2-22.4 HG3 ARG 145 - HA PHE 106 far 0 100 0 - 8.6-21.9 Violated in 0 structures by 0.00 A. Peak 9241 from aliabs.peaks (1.03, 3.71, 66.06 ppm; 4.71 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.96: QG2 THR 110 + HA THR 107 OK 96 96 100 100 4.1-4.7 10240=93, 2.1/3452=88...(8) QD2 LEU 69 - HA THR 107 far 0 96 0 - 6.7-7.1 HG3 LYS 114 - HA THR 107 far 0 78 0 - 8.4-10.4 QD1 LEU 116 - HA THR 107 far 0 68 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 9242 from aliabs.peaks (0.87, 3.71, 66.06 ppm; 6.67 A): 3 out of 8 assignments used, quality = 0.89: QG2 ILE 101 + HA THR 107 OK 77 78 100 99 5.6-5.8 ~9179=64, ~9179=64...(13) QD1 LEU 97 + HA THR 107 OK 34 71 90 53 6.7-7.4 9129/9250=21...(5) QD1 ILE 101 + HA THR 107 OK 25 73 35 96 7.0-7.8 9179/3.0=59, ~10429=35...(13) QD1 LEU 64 - HA THR 107 far 5 100 5 - 6.9-8.0 QG2 ILE 136 - HA THR 107 far 0 73 0 - 7.6-8.5 QG2 ILE 83 - HA THR 107 far 0 100 0 - 8.6-9.1 QD2 LEU 97 - HA THR 107 far 0 85 0 - 8.7-9.5 QG2 ILE 56 - HA THR 107 far 0 83 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 9243 from aliabs.peaks (0.89, 4.03, 68.28 ppm; 4.52 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + HB THR 107 OK 99 100 100 99 3.5-3.9 9169/3403=76...(17) QD1 ILE 101 + HB THR 107 OK 92 100 95 97 4.5-5.3 9179=59, 3.1/10429=35...(17) QD1 LEU 97 + HB THR 107 OK 89 100 100 89 4.3-5.1 9129/9249=63...(8) QD1 LEU 64 - HB THR 107 far 0 73 0 - 5.7-6.6 HB2 LEU 64 - HB THR 107 far 0 65 0 - 6.1-6.8 QG2 ILE 56 - HB THR 107 far 0 100 0 - 8.4-9.4 QG2 ILE 136 - HB THR 107 far 0 100 0 - 9.5-10.3 QG2 ILE 83 - HB THR 107 far 0 65 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 9244 from aliabs.peaks (0.75, 4.03, 68.28 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 108 + HB THR 107 OK 99 99 100 100 2.3-4.4 9246/2.1=88, 2.1/9248=60...(15) QD1 LEU 108 + HB THR 107 OK 93 93 100 100 4.2-4.8 9196/9203=65...(21) QG2 VAL 73 - HB THR 107 far 0 78 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9245 from aliabs.peaks (0.89, 1.22, 21.95 ppm; 4.28 A increased from 3.43 A): 4 out of 7 assignments used, quality = 1.00: QG2 ILE 101 + QG2 THR 107 OK 96 100 100 96 3.5-4.1 9169/11044=55...(17) QD1 LEU 97 + QG2 THR 107 OK 77 99 100 78 3.6-4.8 9129/9251=32...(13) QD1 LEU 64 + QG2 THR 107 OK 66 85 80 97 4.1-5.3 2.1/10916=90...(13) QD1 ILE 101 + QG2 THR 107 OK 64 99 70 92 4.6-5.2 9179/2.1=55...(17) QG2 ILE 56 - QG2 THR 107 far 0 100 0 - 5.6-6.5 QG2 ILE 136 - QG2 THR 107 far 0 99 0 - 8.3-9.0 QG2 ILE 83 - QG2 THR 107 far 0 78 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 9246 from aliabs.peaks (0.74, 1.22, 21.95 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.91: QD2 LEU 108 + QG2 THR 107 OK 91 95 100 96 3.0-3.9 2.1/9252=36...(16) QD1 LEU 108 - QG2 THR 107 far 4 85 5 - 4.3-5.4 QG2 VAL 73 - QG2 THR 107 far 0 65 0 - 7.1-8.0 Violated in 3 structures by 0.01 A. Peak 9247 from aliabs.peaks (0.61, 1.22, 21.95 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 66 - QG2 THR 107 far 0 95 0 - 5.6-6.3 QD2 LEU 79 - QG2 THR 107 far 0 78 0 - 7.9-8.7 QD1 LEU 132 - QG2 THR 107 far 0 95 0 - 9.1-9.8 Violated in 20 structures by 1.09 A. Peak 9248 from aliabs.peaks (1.61, 4.03, 68.28 ppm; 5.68 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 108 + HB THR 107 OK 100 100 100 100 3.0-3.7 ~9246=83, 9239/3454=70...(15) HB2 LEU 97 - HB THR 107 far 0 100 0 - 6.4-7.5 HB3 LEU 64 - HB THR 107 far 0 78 0 - 6.5-7.6 HG3 ARG 109 - HB THR 107 far 0 63 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 9249 from aliabs.peaks (2.00, 4.03, 68.28 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: QE MET 59 + HB THR 107 OK 99 99 100 100 1.8-3.1 10401=93, 10406/2.1=77...(20) HB2 GLN 111 - HB THR 107 far 0 99 0 - 5.3-6.0 QE MET 113 - HB THR 107 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9250 from aliabs.peaks (1.98, 3.71, 66.06 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB2 GLN 111 + HA THR 107 OK 97 97 100 100 4.6-5.6 ~9254=73, ~10165=72...(16) QE MET 59 + HA THR 107 OK 73 73 100 100 4.1-5.1 9249/3.0=78...(17) QE MET 113 + HA THR 107 OK 35 83 50 85 6.9-7.9 9333/9241=73...(3) Violated in 0 structures by 0.00 A. Peak 9251 from aliabs.peaks (2.00, 1.22, 21.95 ppm; 3.46 A): 2 out of 6 assignments used, quality = 1.00: QE MET 59 + QG2 THR 107 OK 98 99 100 99 1.9-3.1 10401/2.1=64, 10406=58...(22) HB2 GLN 111 + QG2 THR 107 OK 93 99 100 94 3.1-3.9 3.0/9254=42...(15) QE MET 113 - QG2 THR 107 far 0 100 0 - 7.2-8.0 HB ILE 56 - QG2 THR 107 far 0 95 0 - 7.9-9.2 HB VAL 63 - QG2 THR 107 far 0 100 0 - 8.2-9.4 QE MET 11 - QG2 THR 107 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 9252 from aliabs.peaks (1.61, 1.22, 21.95 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 108 + QG2 THR 107 OK 94 100 95 100 3.0-4.8 2.1/9246=81, 9248/2.1=48...(16) HB3 LEU 64 + QG2 THR 107 OK 59 90 75 88 4.2-5.3 3.1/10916=71, 2780=22...(10) HB2 LEU 97 - QG2 THR 107 far 0 99 0 - 5.5-7.1 HD3 LYS 61 - QG2 THR 107 far 0 89 0 - 8.7-11.9 Violated in 1 structures by 0.01 A. Peak 9253 from aliabs.peaks (2.39, 1.22, 21.95 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 59 + QG2 THR 107 OK 98 99 100 99 1.8-4.4 3.4/10406=44, ~10401=40...(22) HG3 MET 59 + QG2 THR 107 OK 95 97 100 99 2.1-4.5 3.4/10406=44, ~10401=40...(21) HB ILE 91 - QG2 THR 107 far 0 90 0 - 7.3-8.4 HG2 GLN 25 - QG2 THR 107 far 0 87 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 9254 from aliabs.peaks (2.79, 1.22, 21.95 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 111 + QG2 THR 107 OK 99 99 100 99 1.9-4.0 1.8/10165=73...(18) HE2 LYS 114 - QG2 THR 107 far 0 65 0 - 5.6-9.7 HE3 LYS 114 - QG2 THR 107 far 0 60 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 9257 from aliabs.peaks (3.99, 0.76, 23.80 ppm; 4.48 A): 2 out of 10 assignments used, quality = 0.90: HA LEU 69 + QD2 LEU 108 OK 73 87 95 89 4.3-6.2 3.9/8477=68, 4.1/3504=31...(7) HA LEU 69 + QG2 VAL 73 OK 63 64 100 100 2.6-3.1 11533/8970=70...(16) HB2 SER 103 - QD2 LEU 108 far 0 78 0 - 6.1-7.9 HA MET 113 - QG2 VAL 73 far 0 77 0 - 6.3-7.0 HB3 SER 103 - QD2 LEU 108 far 0 65 0 - 7.2-9.1 HA GLU 75 - QG2 VAL 73 far 0 76 0 - 7.6-7.7 HA MET 113 - QD2 LEU 108 far 0 99 0 - 8.7-10.2 HB3 SER 100 - QD2 LEU 108 far 0 78 0 - 8.9-11.0 HB3 SER 127 - QG2 VAL 73 far 0 79 0 - 9.1-10.0 HA LYS 114 - QG2 VAL 73 far 0 75 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9258 from aliabs.peaks (3.98, 0.76, 26.39 ppm; 4.05 A): 1 out of 9 assignments used, quality = 0.76: HA3 GLY 94 + QD1 LEU 72 OK 76 77 100 99 3.8-4.1 3.0/8545=53...(14) HA LEU 69 - QD1 LEU 108 far 0 60 0 - 5.1-5.7 HA GLU 75 - QD1 LEU 72 far 0 98 0 - 5.3-5.5 HA PHE 106 - QD1 LEU 108 far 0 73 0 - 5.6-5.9 HA LEU 69 - QD1 LEU 72 far 0 57 0 - 5.9-5.9 HA3 GLY 94 - QD1 LEU 108 far 0 81 0 - 7.4-7.7 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 7.6-8.5 HA ALA 60 - QD1 LEU 108 far 0 81 0 - 9.0-9.8 HA MET 113 - QD1 LEU 108 far 0 85 0 - 9.2-9.9 Violated in 2 structures by 0.00 A. Peak 9259 from aliabs.peaks (4.24, 0.76, 26.39 ppm; 4.12 A): 1 out of 8 assignments used, quality = 0.98: HB THR 92 + QD1 LEU 108 OK 98 99 100 100 4.0-4.1 3.0/10167=66...(16) HB THR 99 - QD1 LEU 108 far 0 71 0 - 6.5-6.8 HA LYS 93 - QD1 LEU 72 far 0 79 0 - 6.8-7.0 HA LYS 93 - QD1 LEU 108 far 0 83 0 - 6.9-7.1 HB THR 92 - QD1 LEU 72 far 0 96 0 - 8.2-8.4 HA THR 102 - QD1 LEU 108 far 0 63 0 - 8.6-9.9 HB THR 99 - QD1 LEU 72 far 0 67 0 - 8.8-9.5 HB THR 102 - QD1 LEU 108 far 0 97 0 - 9.1-10.3 Violated in 2 structures by 0.00 A. Peak 9263 from aliabs.peaks (3.10, 0.76, 23.80 ppm; 4.85 A increased from 4.09 A): 2 out of 9 assignments used, quality = 1.00: HA ALA 105 + QD2 LEU 108 OK 100 100 100 100 3.4-4.8 9260/2.1=90, ~9221=70...(16) HB3 TRP 88 + QD2 LEU 108 OK 26 65 40 99 4.0-6.0 4.2/10226=62, ~10168=46...(15) HB3 TRP 88 - QG2 VAL 73 far 0 46 0 - 5.8-6.6 HA2 GLY 78 - QG2 VAL 73 far 0 58 0 - 6.3-6.4 HA ALA 105 - QG2 VAL 73 far 0 79 0 - 6.6-6.9 HD2 ARG 109 - QG2 VAL 73 far 0 72 0 - 6.7-8.6 HB3 PHE 106 - QD2 LEU 108 far 0 76 0 - 6.9-8.6 HB3 ASN 96 - QD2 LEU 108 far 0 89 0 - 7.6-8.7 HD2 ARG 109 - QD2 LEU 108 far 0 95 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 9265 from aliabs.peaks (2.40, 0.76, 23.80 ppm; 3.97 A): 4 out of 10 assignments used, quality = 1.00: HB ILE 91 + QD2 LEU 108 OK 96 99 100 97 2.8-4.3 9911/2.1=36, ~10173=34...(15) HB ILE 91 + QG2 VAL 73 OK 78 78 100 100 3.6-3.9 2.1/8970=95, 3.2/8593=58...(31) HG2 MET 59 + QD2 LEU 108 OK 61 100 65 95 3.2-5.2 3.4/10170=62...(15) HG3 MET 59 + QD2 LEU 108 OK 38 100 40 94 3.0-5.5 3.4/10170=62...(16) HG2 MET 59 - QG2 VAL 73 far 0 80 0 - 8.9-10.5 QE MET 46 - QG2 VAL 73 far 0 54 0 - 9.2-9.7 HG3 GLN 25 - QD2 LEU 108 far 0 100 0 - 9.2-10.7 HG2 GLN 25 - QD2 LEU 108 far 0 65 0 - 9.2-10.4 HG3 MET 59 - QG2 VAL 73 far 0 80 0 - 9.3-10.9 QE MET 46 - QD2 LEU 108 far 0 76 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 9266 from aliabs.peaks (4.18, 0.76, 23.80 ppm; 4.66 A increased from 4.14 A): 3 out of 9 assignments used, quality = 0.95: HA TRP 88 + QG2 VAL 73 OK 78 78 100 100 4.2-4.6 8976/8970=68...(17) HA TRP 88 + QD2 LEU 108 OK 59 99 60 99 4.9-5.6 10168/2.1=72...(17) HA LEU 64 + QD2 LEU 108 OK 41 100 95 43 4.8-5.7 9878=22, 11023/10170=21...(4) HA LYS 76 - QG2 VAL 73 far 0 52 0 - 7.0-7.2 HA GLU 120 - QG2 VAL 73 far 0 67 0 - 7.4-8.6 HA PHE 67 - QG2 VAL 73 far 0 54 0 - 7.5-7.8 HA PHE 67 - QD2 LEU 108 far 0 76 0 - 8.9-10.8 HA LEU 64 - QG2 VAL 73 far 0 80 0 - 9.0-9.5 HA CYS 121 - QG2 VAL 73 far 0 79 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9267 from aliabs.peaks (6.84, 3.61, 60.23 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HA ARG 109 OK 100 100 100 100 1.4-1.9 2.5/9268=69...(23) Violated in 0 structures by 0.00 A. Peak 9268 from aliabs.peaks (6.42, 3.61, 60.23 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 88 + HA ARG 109 OK 99 99 100 100 2.8-3.4 2.5/9267=82...(17) Violated in 0 structures by 0.00 A. Peak 9271 from aliabs.peaks (0.77, 3.61, 60.23 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.64: QD1 LEU 79 + HA ARG 109 OK 64 68 100 93 2.0-3.0 2.1/8728=42...(19) QG2 VAL 73 - HA ARG 109 far 0 100 0 - 4.6-5.3 QD1 LEU 108 - HA ARG 109 far 0 99 0 - 4.9-5.4 QD1 ILE 136 - HA ARG 109 far 0 100 0 - 5.5-6.0 QD2 LEU 108 - HA ARG 109 far 0 93 0 - 5.9-6.1 QD2 LEU 95 - HA ARG 109 far 0 73 0 - 8.5-9.4 QG2 THR 74 - HA ARG 109 far 0 65 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9272 from aliabs.peaks (0.65, 3.61, 60.23 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 79 + HA ARG 109 OK 90 90 100 100 3.5-4.6 2.1/9271=89, 8728=58...(17) QD1 ILE 83 + HA ARG 109 OK 58 60 100 96 3.6-4.2 ~11117=34, 10067/9267=33...(17) QD2 LEU 64 - HA ARG 109 far 0 100 0 - 6.5-7.0 HB3 LEU 116 - HA ARG 109 far 0 83 0 - 8.5-9.6 QD1 LEU 126 - HA ARG 109 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9273 from aliabs.peaks (0.67, 1.39, 29.64 ppm; 5.25 A): 2 out of 8 assignments used, quality = 0.96: QD1 ILE 83 + HB2 ARG 109 OK 92 92 100 100 3.9-5.1 9274/3.6=73, 9272/3.0=72...(18) QD1 ILE 83 + HB VAL 82 OK 55 55 100 100 3.9-4.7 6914/6906=80...(21) QD1 LEU 126 - HB VAL 82 far 0 49 0 - 6.9-7.3 QD2 LEU 64 - HB2 ARG 109 far 0 95 0 - 7.5-8.0 QD2 LEU 66 - HB2 ARG 35 far 0 28 0 - 8.9-10.3 QD1 ILE 56 - HB2 ARG 35 far 0 31 0 - 9.0-10.7 HB3 LEU 116 - HB VAL 82 far 0 64 0 - 9.5-10.8 QD2 LEU 64 - HB VAL 82 far 0 58 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9274 from aliabs.peaks (0.68, 3.33, 43.50 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 83 + HD3 ARG 109 OK 100 100 100 100 1.9-4.0 10009=100, 10008/1.8=42...(24) QD2 LEU 64 - HD3 ARG 109 far 0 65 0 - 7.9-10.4 HB3 LEU 116 - HD3 ARG 109 far 0 99 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 9275 from aliabs.peaks (0.79, 3.33, 43.50 ppm; 4.46 A increased from 3.96 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HD3 ARG 109 OK 96 96 100 99 2.7-4.7 9271/3524=50...(29) QD1 ILE 136 + HD3 ARG 109 OK 96 96 100 100 2.3-4.3 9668=93, 9669/1.8=88...(28) QG1 VAL 80 - HD3 ARG 109 far 0 85 0 - 5.8-8.4 QG2 VAL 73 - HD3 ARG 109 far 0 92 0 - 6.6-8.0 QD1 LEU 108 - HD3 ARG 109 far 0 76 0 - 7.3-8.4 QD2 LEU 108 - HD3 ARG 109 far 0 60 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 9276 from aliabs.peaks (3.94, 3.61, 60.23 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 106 + HA ARG 109 OK 96 96 100 100 5.6-5.9 7281/2.9=95, 3539/3.0=94...(10) HA TYR 112 + HA ARG 109 OK 90 90 100 100 5.6-6.2 2.9/7354=99, 2.9/3527=89...(8) HA LYS 86 - HA ARG 109 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 9278 from aliabs.peaks (7.29, 1.04, 21.00 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.48: QD TYR 115 + QG2 VAL 53 OK 48 48 100 100 1.9-2.6 2.2/9808=59...(26) QE PHE 106 - QG2 THR 110 poor 15 100 65 23 3.8-5.1 4833=23 QD TYR 115 - QG2 THR 110 far 4 76 5 - 4.7-7.0 H PHE 67 - QG2 VAL 53 far 0 54 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 9279 from aliabs.peaks (1.57, 3.82, 66.23 ppm; 6.44 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 109 + HA THR 110 OK 100 100 100 100 5.0-6.2 ~7308=76, 3.0/11127=74...(12) HG2 ARG 109 + HA THR 110 OK 97 97 100 100 4.9-6.3 9336/9337=92, ~7308=76...(13) HB2 LEU 79 - HA THR 110 far 0 78 0 - 7.8-9.7 HB3 LEU 79 - HA THR 110 far 0 73 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 9280 from aliabs.peaks (2.00, 3.82, 66.23 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QE MET 113 + HA THR 110 OK 100 100 100 100 2.0-3.2 9337=99, 9333/3600=73...(14) HB2 GLN 111 - HA THR 110 far 0 100 0 - 5.7-6.0 QE MET 59 - HA THR 110 far 0 98 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 9281 from aliabs.peaks (2.76, 3.82, 66.23 ppm; 5.86 A increased from 4.94 A): 3 out of 3 assignments used, quality = 0.98: HG3 MET 113 + HA THR 110 OK 90 90 100 100 2.5-5.9 3.3/9337=99, 3.0/3591=98...(18) HG3 GLN 111 + HA THR 110 OK 62 83 75 100 5.4-7.2 ~9284=60, 9283/3.0=49...(14) HE2 LYS 114 + HA THR 110 OK 35 100 35 100 3.9-8.1 ~9290=59, ~10638=59...(16) Violated in 0 structures by 0.00 A. Peak 9283 from aliabs.peaks (2.79, 4.11, 68.41 ppm; 6.36 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 111 + HB THR 110 OK 100 100 100 100 3.0-5.7 1.8/9284=97...(14) HE2 LYS 114 + HB THR 110 OK 27 76 35 100 3.0-8.6 ~9290=82, ~10638=81...(17) Violated in 0 structures by 0.00 A. Peak 9284 from aliabs.peaks (2.22, 4.11, 68.41 ppm; 6.19 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.63: HB2 MET 113 + HB THR 110 OK 63 63 100 100 5.4-6.0 9291/2.1=81, ~3592=79...(11) HB3 PRO 57 - HB THR 110 poor 7 63 45 23 6.0-7.1 10705/4.6=12, 10712/2.1=11 Violated in 0 structures by 0.00 A. Peak 9285 from aliabs.peaks (1.99, 4.11, 68.41 ppm; 5.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.3-5.1 3.9/3598=83, 3.0/9284=76...(18) QE MET 113 + HB THR 110 OK 90 90 100 100 4.5-5.7 9280/3.0=88, 9333/2.1=85...(10) QE MET 59 - HB THR 110 poor 17 83 25 80 6.1-7.0 10406/9286=63...(4) Violated in 0 structures by 0.00 A. Peak 9286 from aliabs.peaks (1.22, 4.11, 68.41 ppm; 4.59 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 107 + HB THR 110 OK 99 100 100 99 3.8-4.5 3.2/3452=71, ~10177=40...(11) HB3 LEU 108 - HB THR 110 far 0 73 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 9287 from aliabs.peaks (2.76, 1.04, 21.00 ppm; 4.98 A increased from 4.19 A): 4 out of 14 assignments used, quality = 0.99: HE2 LYS 114 + QG2 THR 110 OK 90 100 90 100 2.5-5.8 3.0/9290=84...(18) HG3 GLN 111 + QG2 THR 110 OK 83 83 100 100 3.0-5.1 3.5/9294=71...(19) HB3 PHE 43 + QG2 VAL 53 OK 55 55 100 99 1.9-5.2 2.7/10633=66, ~10631=62...(13) HE2 LYS 114 + QG2 VAL 53 OK 21 73 35 81 5.0-7.8 8140/9808=54...(5) HG3 MET 113 - QG2 THR 110 far 9 90 10 - 3.3-6.7 HG3 GLN 111 - QG2 VAL 53 far 0 54 0 - 6.1-10.1 HB2 ASN 54 - QG2 VAL 53 far 0 54 0 - 6.2-7.2 HB3 TYR 119 - QG2 VAL 53 far 0 59 0 - 7.1-8.0 HB3 ASP 40 - QG2 VAL 53 far 0 67 0 - 8.1-10.6 HB2 ASP 41 - QG2 VAL 53 far 0 70 0 - 8.3-10.8 HG3 MET 113 - QG2 VAL 53 far 0 60 0 - 8.5-11.2 HB3 ASP 16 - QG2 VAL 53 far 0 52 0 - 8.9-16.3 HB2 PHE 38 - QG2 VAL 53 far 0 73 0 - 9.7-11.4 HB2 ASN 54 - QG2 THR 110 far 0 83 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 9288 from aliabs.peaks (2.00, 1.04, 21.00 ppm; 4.14 A increased from 3.90 A): 2 out of 9 assignments used, quality = 0.99: QE MET 113 + QG2 THR 110 OK 98 98 100 100 3.5-4.1 9333=93, 9337/3600=81...(13) HB2 GLN 111 + QG2 THR 110 OK 64 100 65 99 4.2-6.1 3.9/3603=54, 2.9/9293=51...(17) QE MET 59 - QG2 THR 110 far 0 95 0 - 6.0-7.4 HG3 PRO 52 - QG2 VAL 53 far 0 72 0 - 6.1-7.2 HB ILE 56 - QG2 VAL 53 far 0 70 0 - 6.6-7.5 HB2 GLN 111 - QG2 VAL 53 far 0 73 0 - 6.7-10.0 QE MET 113 - QG2 VAL 53 far 0 69 0 - 8.5-11.2 HB VAL 63 - QG2 VAL 53 far 0 69 0 - 8.9-9.8 QE MET 59 - QG2 VAL 53 far 0 64 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 9289 from aliabs.peaks (1.67, 1.04, 21.00 ppm; 4.71 A increased from 4.43 A): 2 out of 11 assignments used, quality = 0.87: HB2 LYS 114 + QG2 THR 110 OK 82 83 100 99 3.7-4.9 3.6/9290=70...(14) HB2 LYS 114 + QG2 VAL 53 OK 30 54 70 81 4.6-7.2 10490/10699=47...(6) HG13 ILE 136 - QG2 THR 110 far 0 100 0 - 5.6-7.1 HB2 PRO 57 - QG2 THR 110 far 0 95 0 - 5.7-7.7 HG LEU 26 - QG2 VAL 53 far 0 55 0 - 6.3-8.1 HB3 LEU 26 - QG2 VAL 53 far 0 46 0 - 7.0-8.8 HB2 PRO 57 - QG2 VAL 53 far 0 64 0 - 7.3-9.8 HG2 ARG 140 - QG2 THR 110 far 0 90 0 - 7.9-9.9 HD2 LYS 48 - QG2 VAL 53 far 0 72 0 - 7.9-11.3 HB2 ARG 145 - QG2 THR 110 far 0 100 0 - 8.2-23.2 HD3 LYS 48 - QG2 VAL 53 far 0 73 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 9290 from aliabs.peaks (1.42, 1.04, 21.00 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.96: HD2 LYS 114 + QG2 THR 110 OK 96 99 100 98 1.9-4.2 1.8/10638=73...(17) HB2 ARG 109 - QG2 THR 110 poor 13 65 20 - 4.3-6.7 HG LEU 116 - QG2 VAL 53 far 0 64 0 - 5.4-6.8 HD2 LYS 114 - QG2 VAL 53 far 0 70 0 - 5.5-9.4 HG2 ARG 49 - QG2 VAL 53 far 0 54 0 - 6.6-7.3 HG LEU 116 - QG2 THR 110 far 0 95 0 - 7.8-9.3 HG2 LYS 48 - QG2 VAL 53 far 0 42 0 - 8.4-11.8 Violated in 4 structures by 0.03 A. Peak 9291 from aliabs.peaks (2.20, 1.04, 21.00 ppm; 4.69 A increased from 4.16 A): 2 out of 6 assignments used, quality = 0.99: HB2 MET 113 + QG2 THR 110 OK 96 96 100 100 4.1-4.7 3724/9333=83...(13) HB2 MET 46 + QG2 VAL 53 OK 68 68 100 100 3.9-4.8 1084/10699=73...(16) HB3 PRO 57 - QG2 THR 110 poor 8 96 30 28 5.0-7.0 10589/9355=10...(5) HB3 PRO 57 - QG2 VAL 53 far 0 66 0 - 6.3-9.1 HB2 MET 113 - QG2 VAL 53 far 0 66 0 - 8.0-11.7 HB2 GLN 25 - QG2 VAL 53 far 0 41 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 9293 from aliabs.peaks (4.64, 1.04, 21.00 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.83: HA GLN 111 + QG2 THR 110 OK 83 83 100 100 2.8-4.7 2.9/3603=82, 5.0/3600=63...(24) HA GLN 111 - QG2 VAL 53 far 3 54 5 - 5.3-8.9 Violated in 0 structures by 0.00 A. Peak 9300 from aliabs.peaks (1.42, 3.93, 62.06 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.85: HG LEU 116 + HA TYR 112 OK 85 85 100 100 2.2-3.5 2.1/10223=95...(17) HD2 LYS 114 - HA TYR 112 far 0 100 0 - 6.9-8.9 HG12 ILE 91 - HA TYR 112 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9301 from aliabs.peaks (1.00, 3.93, 62.06 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + HA TYR 112 OK 100 100 100 100 2.5-3.7 10223=79, 10694/2.9=46...(17) QD2 LEU 69 + HA TYR 112 OK 86 90 100 96 2.3-3.0 9297/2.9=53, 8459/3.7=38...(19) QG2 VAL 53 - HA TYR 112 far 0 73 0 - 6.3-8.6 QD1 LEU 29 - HA TYR 112 far 0 68 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 9302 from aliabs.peaks (0.76, 3.93, 62.06 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.99: QG2 VAL 73 + HA TYR 112 OK 96 96 100 100 5.0-5.4 8553/3.7=93...(11) QD2 LEU 108 + HA TYR 112 OK 80 100 100 80 5.4-7.3 8477/9301=45...(5) QD1 LEU 108 + HA TYR 112 OK 36 100 60 60 7.0-7.7 ~9296=34, 3512/11536=24...(5) QD1 ILE 136 - HA TYR 112 far 0 92 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 9303 from aliabs.peaks (0.66, 3.93, 62.06 ppm; 4.46 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 64 + HA TYR 112 OK 91 100 100 91 3.4-4.6 9299/2.9=61...(6) HB3 LEU 116 + HA TYR 112 OK 89 89 100 100 4.4-4.9 3.1/10223=71...(15) QD2 LEU 79 + HA TYR 112 OK 59 85 70 100 4.6-5.3 9317/3.6=62, 8717/3.7=54...(17) QD1 ILE 56 - HA TYR 112 far 0 99 0 - 7.0-10.2 QD1 ILE 83 - HA TYR 112 far 0 68 0 - 7.4-7.9 QD1 LEU 126 - HA TYR 112 far 0 99 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 9304 from aliabs.peaks (1.00, 3.25, 38.88 ppm; 5.11 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 112 OK 100 100 100 100 3.0-4.2 9398/2.7=94...(22) QD2 LEU 69 + HB2 TYR 112 OK 90 90 100 100 1.7-2.2 9297/7366=82...(18) QG2 VAL 53 - HB2 TYR 112 far 0 73 0 - 8.2-10.6 QD1 LEU 29 - HB2 TYR 112 far 0 68 0 - 8.7-9.4 HG12 ILE 136 - HB2 TYR 112 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 9305 from aliabs.peaks (0.98, 3.41, 38.88 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.76: QD1 LEU 116 + HB3 TYR 112 OK 76 76 100 100 4.1-5.2 ~9402=82, ~9300=78...(20) HG12 ILE 136 - HB3 TYR 112 far 0 85 0 - 8.0-8.6 QG2 THR 51 - HB3 TYR 112 far 0 93 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 9309 from aliabs.peaks (6.92, 4.00, 60.14 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + HA MET 113 OK 100 100 100 100 2.5-3.1 7381/3.0=83...(10) Violated in 0 structures by 0.00 A. Peak 9310 from aliabs.peaks (7.14, 2.00, 15.64 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 117 + QE MET 113 OK 99 100 100 99 4.5-5.0 9570/9330=70...(7) QD PHE 106 - QE MET 113 far 0 96 0 - 6.3-7.3 HZ PHE 106 - QE MET 113 far 0 98 0 - 6.8-7.7 Violated in 3 structures by 0.03 A. Peak 9318 from aliabs.peaks (0.78, 4.00, 60.14 ppm; 6.49 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + HA MET 113 OK 100 100 100 100 5.9-7.0 10466/3723=99...(7) QG2 VAL 73 + HA MET 113 OK 92 100 100 92 6.3-7.0 8553/9309=84...(3) QD1 LEU 79 + HA MET 113 OK 76 76 100 100 3.5-4.7 2.1/9319=100, ~9317=84...(22) QG2 THR 74 - HA MET 113 far 0 73 0 - 8.0-8.7 QD2 LEU 108 - HA MET 113 far 0 89 0 - 8.7-10.2 QD1 LEU 108 - HA MET 113 far 0 97 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 9319 from aliabs.peaks (0.62, 4.00, 60.14 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.91: QD2 LEU 79 + HA MET 113 OK 83 83 100 100 1.9-2.8 8729=74, 9323/3.0=54...(18) QD1 LEU 132 + HA MET 113 OK 46 92 50 100 4.2-5.7 2.1/10293=69...(17) QD1 LEU 66 - HA MET 113 far 0 92 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 9320 from aliabs.peaks (0.42, 4.00, 60.14 ppm; 5.56 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 132 + HA MET 113 OK 93 93 100 100 3.6-4.4 10419=90, 9330/3723=86...(17) HG2 LYS 114 + HA MET 113 OK 53 73 80 91 5.0-6.3 7406/3.6=63, ~9313=48...(6) QG2 VAL 82 - HA MET 113 far 0 93 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 9323 from aliabs.peaks (0.62, 2.27, 33.08 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 132 + HB3 MET 113 OK 92 92 100 100 3.1-5.8 2.1/9324=100, ~10301=95...(23) QD2 LEU 79 + HB3 MET 113 OK 83 83 100 100 1.9-4.0 9319/3.0=84, 8725/3.0=75...(22) QD1 LEU 66 - HB3 MET 113 far 0 92 0 - 7.5-8.8 QD1 LEU 66 - HG3 GLN 62 far 0 51 0 - 8.7-10.8 QD1 LEU 66 - HG2 GLN 62 far 0 53 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 9324 from aliabs.peaks (0.41, 2.27, 33.08 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HB3 MET 113 OK 100 100 100 100 2.2-4.4 9330/3704=100...(18) QG2 VAL 82 - HB3 MET 113 far 0 71 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 9325 from aliabs.peaks (0.41, 2.25, 32.75 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG2 MET 113 OK 100 100 100 100 1.8-4.0 9330/3.3=96, 9575/1.8=96...(27) QG2 VAL 82 - HG2 MET 113 far 0 57 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 9326 from aliabs.peaks (0.62, 2.25, 32.75 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 79 + HG2 MET 113 OK 82 83 100 99 1.7-4.0 8725/1.8=60...(18) QD1 LEU 132 + HG2 MET 113 OK 74 92 80 100 2.2-5.4 2.1/9325=75, 9329/3.3=57...(29) QD1 LEU 66 - HG2 MET 113 far 0 92 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 9327 from aliabs.peaks (0.61, 2.75, 32.75 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.96: QD1 LEU 132 + HG3 MET 113 OK 88 97 90 100 2.6-5.2 2.1/9328=80, 9329/3.3=70...(28) QD2 LEU 79 + HG3 MET 113 OK 71 71 100 100 1.7-4.0 9326/1.8=65, 8725=57...(15) QD1 LEU 66 - HG3 MET 113 far 0 97 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 9328 from aliabs.peaks (0.41, 2.75, 32.75 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG3 MET 113 OK 100 100 100 100 1.9-4.3 9575=91, 9330/3.3=86...(26) QG2 VAL 82 - HG3 MET 113 far 0 57 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 9329 from aliabs.peaks (0.60, 2.00, 15.64 ppm; 3.36 A increased from 2.83 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + QE MET 113 OK 100 100 100 100 1.9-3.4 2.1/9330=77...(24) QD1 LEU 66 - QE MET 113 far 0 100 0 - 7.9-8.4 Violated in 1 structures by 0.00 A. Peak 9330 from aliabs.peaks (0.40, 2.00, 15.64 ppm; 3.02 A increased from 2.54 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 132 + QE MET 113 OK 100 100 100 100 2.2-3.1 9577=93, 2.1/9329=54...(19) Violated in 1 structures by 0.00 A. Peak 9331 from aliabs.peaks (0.77, 2.00, 15.64 ppm; 2.81 A increased from 2.50 A): 1 out of 4 assignments used, quality = 0.98: QD1 ILE 136 + QE MET 113 OK 98 99 100 100 2.1-2.8 10466=98, 3.0/9332=40...(15) QG2 VAL 73 - QE MET 113 far 0 100 0 - 6.8-7.7 QD1 LEU 108 - QE MET 113 far 0 100 0 - 7.8-8.6 QD2 LEU 108 - QE MET 113 far 0 98 0 - 7.9-8.8 Violated in 2 structures by 0.00 A. Peak 9332 from aliabs.peaks (0.88, 2.00, 15.64 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.53: QG2 ILE 136 + QE MET 113 OK 53 97 60 91 3.1-4.0 3.0/10466=50, 11044=44...(13) QG2 ILE 83 - QE MET 113 far 0 87 0 - 4.3-5.2 QG2 VAL 80 - QE MET 113 far 0 76 0 - 4.8-5.9 QD1 LEU 64 - QE MET 113 far 0 92 0 - 8.9-9.6 QD1 LEU 97 - QE MET 113 far 0 96 0 - 10.0-10.8 Violated in 20 structures by 0.54 A. Peak 9333 from aliabs.peaks (1.03, 2.00, 15.64 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.21: QG2 THR 110 + QE MET 113 OK 21 97 25 86 3.5-4.1 3600/9337=52...(11) HG3 LYS 114 - QE MET 113 far 0 83 0 - 4.0-6.4 QD2 LEU 69 - QE MET 113 far 0 93 0 - 6.9-7.6 HB2 LEU 116 - QE MET 113 far 0 81 0 - 7.2-8.3 QD1 LEU 116 - QE MET 113 far 0 63 0 - 7.5-8.5 QD2 LEU 116 - QE MET 113 far 0 100 0 - 8.2-8.9 QG2 VAL 53 - QE MET 113 far 0 99 0 - 8.5-11.2 Violated in 20 structures by 0.69 A. Peak 9334 from aliabs.peaks (1.37, 2.00, 15.64 ppm; 3.85 A increased from 3.24 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 132 + QE MET 113 OK 98 98 100 100 3.1-3.9 2.1/9330=89, 2.1/9329=80...(22) HB2 ARG 109 + QE MET 113 OK 38 81 50 94 3.5-5.2 2.8/9336=70, 3.6/9338=51...(7) HB VAL 82 - QE MET 113 far 0 76 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 9335 from aliabs.peaks (1.26, 2.00, 15.64 ppm; 3.69 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 132 - QE MET 113 far 0 99 0 - 4.6-5.9 Violated in 20 structures by 1.85 A. Peak 9336 from aliabs.peaks (1.56, 2.00, 15.64 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.34: HG2 ARG 109 + QE MET 113 OK 34 100 45 76 3.3-5.1 3.0/9338=43, 2.8/9334=14...(12) HG3 ARG 109 - QE MET 113 far 5 90 5 - 3.8-5.0 QB ALA 135 - QE MET 113 far 0 73 0 - 5.1-6.1 HB3 LEU 79 - QE MET 113 far 0 95 0 - 5.3-7.0 Violated in 20 structures by 0.67 A. Peak 9337 from aliabs.peaks (3.81, 2.00, 15.64 ppm; 3.05 A): 1 out of 3 assignments used, quality = 0.95: HA THR 110 + QE MET 113 OK 95 100 100 95 2.0-3.2 3600/9333=48, 9280=47...(13) HA GLN 133 - QE MET 113 far 0 65 0 - 4.2-4.7 HB2 SER 127 - QE MET 113 far 0 60 0 - 8.2-10.1 Violated in 3 structures by 0.01 A. Peak 9338 from aliabs.peaks (3.10, 2.00, 15.64 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.97: HD2 ARG 109 + QE MET 113 OK 97 98 100 99 1.8-3.1 3.0/9336=67...(15) HA VAL 80 - QE MET 113 far 0 63 0 - 5.3-6.8 HB3 PHE 106 - QE MET 113 far 0 85 0 - 7.8-9.1 HA ALA 105 - QE MET 113 far 0 100 0 - 8.7-9.6 HA2 GLY 78 - QE MET 113 far 0 71 0 - 9.1-10.7 HD3 ARG 145 - QE MET 113 far 0 95 0 - 9.7-23.4 Violated in 0 structures by 0.00 A. Peak 9340 from aliabs.peaks (4.65, 1.49, 29.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: HA GLN 111 + HD3 LYS 114 OK 93 93 100 100 3.2-5.2 3741/3.6=91...(16) Violated in 0 structures by 0.00 A. Peak 9347 from aliabs.peaks (2.76, 7.18, 118.41 ppm; 5.34 A): 2 out of 7 assignments used, quality = 1.00: HE2 LYS 114 + QE TYR 115 OK 100 100 100 100 2.0-3.7 8140=100, 1.8/8139=99...(21) HG3 GLN 111 + QE TYR 115 OK 59 73 95 84 3.2-6.0 3.9/10179=67...(5) HB2 ASN 54 - QE TYR 115 far 5 90 5 - 5.5-8.5 HB3 PHE 43 - QE TYR 115 far 0 92 0 - 6.0-8.5 HG3 MET 113 - QE TYR 115 far 0 96 0 - 7.0-9.8 HB3 ASP 16 - QE TYR 115 far 0 89 0 - 7.9-16.0 HB3 TYR 119 - QE TYR 115 far 0 81 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9353 from aliabs.peaks (1.64, 7.18, 118.41 ppm; 5.93 A): 3 out of 5 assignments used, quality = 1.00: HB2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.3-3.2 1.8/10202=98...(30) HB2 PRO 57 + QE TYR 115 OK 92 92 100 100 5.0-5.6 1.8/10589=96...(10) HB3 LEU 64 + QE TYR 115 OK 65 93 70 100 5.3-7.1 3.1/9884=83, ~9848=64...(11) HB3 LEU 26 - QE TYR 115 far 0 100 0 - 8.3-9.8 HG3 ARG 49 - QE TYR 115 far 0 63 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9354 from aliabs.peaks (1.42, 7.18, 118.41 ppm; 5.53 A): 2 out of 4 assignments used, quality = 0.99: HD2 LYS 114 + QE TYR 115 OK 99 99 100 100 3.1-4.6 3.0/8140=93, 9342=93...(23) HG LEU 116 + QE TYR 115 OK 32 95 35 96 6.0-6.7 11096/4.5=51...(9) HG2 ARG 49 - QE TYR 115 far 0 83 0 - 9.0-10.3 HB2 ARG 109 - QE TYR 115 far 0 65 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 9355 from aliabs.peaks (1.04, 7.18, 118.41 ppm; 4.91 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 53 + QE TYR 115 OK 96 96 100 100 2.4-3.6 2.1/9356=98, 9808=93...(19) HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 4.4-5.1 10265=84, 1.8/9358=77...(25) QG2 THR 110 + QE TYR 115 OK 64 100 65 99 4.1-6.4 9290/9342=62...(13) QD2 LEU 69 - QE TYR 115 far 4 83 5 - 5.5-6.3 QD2 LEU 116 - QE TYR 115 far 0 99 0 - 5.6-6.6 HB2 LEU 116 - QE TYR 115 far 0 92 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 9356 from aliabs.peaks (0.92, 7.18, 118.41 ppm; 4.25 A): 2 out of 8 assignments used, quality = 0.92: QG1 VAL 53 + QE TYR 115 OK 81 81 100 100 1.9-3.6 2.1/9808=84, 9835=72...(18) QG2 ILE 56 + QE TYR 115 OK 59 68 90 97 3.3-4.9 11020/9352=35...(15) HB2 LEU 64 - QE TYR 115 far 0 100 0 - 6.7-8.3 QD1 LEU 97 - QE TYR 115 far 0 81 0 - 8.0-9.5 QG1 VAL 63 - QE TYR 115 far 0 90 0 - 8.3-8.8 QD2 LEU 29 - QE TYR 115 far 0 99 0 - 8.5-9.6 HB2 LEU 108 - QE TYR 115 far 0 95 0 - 8.5-9.9 QG2 ILE 91 - QE TYR 115 far 0 57 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9366 from aliabs.peaks (1.01, 2.95, 41.12 ppm; 5.41 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 115 OK 100 100 100 100 4.2-5.3 10684/1.8=93...(21) QG2 VAL 53 + HB2 TYR 115 OK 85 85 100 100 2.2-4.9 8236/2.5=76...(14) QD2 LEU 116 + HB2 TYR 115 OK 71 71 100 100 2.3-3.9 ~10684=70, 2.1/11096=64...(21) QD2 LEU 69 + HB2 TYR 115 OK 25 97 30 88 5.0-6.5 8478/9860=59...(9) HB2 LEU 39 - HB2 TYR 115 far 0 60 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 9367 from aliabs.peaks (0.59, 2.95, 41.12 ppm; 5.94 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 66 + HB2 TYR 115 OK 93 93 100 100 1.9-3.7 2.1/8403=97...(26) Violated in 0 structures by 0.00 A. Peak 9371 from aliabs.peaks (4.33, 1.01, 27.97 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.90: HA TYR 70 + QD1 LEU 116 OK 90 90 100 100 2.6-3.3 8479=83, 2.9/9399=69...(20) HA ILE 56 - QD1 LEU 116 far 0 95 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 9372 from aliabs.peaks (3.85, 1.01, 27.97 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.98: HA LEU 66 + QD1 LEU 116 OK 98 98 100 100 1.9-3.3 1907/9393=69...(23) HA MET 68 - QD1 LEU 116 far 0 95 0 - 5.5-6.2 HD2 PRO 118 - QD1 LEU 116 far 0 99 0 - 5.9-6.8 HA LEU 72 - QD1 LEU 116 far 0 85 0 - 7.7-8.1 HB2 SER 127 - QD1 LEU 116 far 0 100 0 - 9.7-13.0 HA LYS 36 - QD1 LEU 116 far 0 95 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 9373 from aliabs.peaks (3.14, 1.01, 27.97 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 2.8-3.6 1.8/9374=84, 3.0/8479=73...(17) HA LEU 79 - QD1 LEU 116 far 0 100 0 - 6.2-7.0 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 8.8-10.7 HA VAL 80 - QD1 LEU 116 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9374 from aliabs.peaks (2.74, 1.01, 27.97 ppm; 4.22 A): 1 out of 9 assignments used, quality = 0.92: HB3 TYR 70 + QD1 LEU 116 OK 92 92 100 100 1.9-2.4 1.8/9373=71, 3.0/8479=67...(20) HB3 GLU 120 - QD1 LEU 116 far 0 87 0 - 4.9-7.8 HG3 MET 113 - QD1 LEU 116 far 0 100 0 - 6.9-8.5 HB2 PHE 38 - QD1 LEU 116 far 0 76 0 - 7.2-8.0 HE2 LYS 114 - QD1 LEU 116 far 0 83 0 - 7.8-10.6 HB3 MET 46 - QD1 LEU 116 far 0 85 0 - 7.8-9.0 HB3 PHE 43 - QD1 LEU 116 far 0 100 0 - 9.1-10.0 HB2 ASP 41 - QD1 LEU 116 far 0 60 0 - 9.4-11.3 HE3 LYS 76 - QD1 LEU 116 far 0 87 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 9375 from aliabs.peaks (3.84, 1.03, 24.44 ppm; 4.54 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 116 OK 100 100 100 100 3.4-4.1 9372/2.1=83...(22) HD2 PRO 118 + QD2 LEU 116 OK 49 96 80 65 4.8-5.3 4.8/3901=25...(6) HA MET 68 - QD2 LEU 116 far 0 89 0 - 6.8-7.5 HA THR 110 - QD2 LEU 116 far 0 68 0 - 9.0-10.2 HA LYS 36 - QD2 LEU 116 far 0 89 0 - 9.1-9.8 HA LEU 72 - QD2 LEU 116 far 0 76 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9376 from aliabs.peaks (3.14, 1.03, 24.44 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: HB2 TYR 70 + QD2 LEU 116 OK 100 100 100 100 3.1-4.5 9373/2.1=79, ~9374=61...(19) HA LEU 79 - QD2 LEU 116 far 0 100 0 - 8.3-8.8 HD2 ARG 109 - QD2 LEU 116 far 0 57 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 9377 from aliabs.peaks (2.69, 1.03, 24.44 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HB3 TYR 115 + QD2 LEU 116 OK 100 100 100 100 2.4-3.7 1.8/10290=85...(26) HB3 MET 46 - QD2 LEU 116 far 9 60 15 - 5.2-6.7 HB2 PHE 43 - QD2 LEU 116 far 0 98 0 - 7.2-7.9 HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 9378 from aliabs.peaks (1.88, 1.03, 24.44 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.63: HB3 LEU 69 + QD2 LEU 116 OK 63 63 100 100 4.1-4.4 10295/2.1=47...(37) HG LEU 69 - QD2 LEU 116 far 0 89 0 - 5.8-6.2 HB3 GLN 111 - QD2 LEU 116 far 0 81 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 9391 from aliabs.peaks (0.53, 1.03, 24.44 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 42 + QD2 LEU 116 OK 93 93 100 100 1.8-2.3 8143=89, 2.1/9392=73...(33) QD1 ILE 58 - QD2 LEU 116 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 9392 from aliabs.peaks (0.29, 1.03, 24.44 ppm; 4.75 A): 0 out of 0 assignments used, quality = 0.00: Peak 9393 from aliabs.peaks (0.59, 1.01, 27.97 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 66 + QD1 LEU 116 OK 98 98 100 100 1.9-2.8 3.1/10690=39...(33) QG1 VAL 71 - QD1 LEU 116 far 0 100 0 - 6.4-6.9 QD1 LEU 132 - QD1 LEU 116 far 0 98 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 9394 from aliabs.peaks (0.34, 1.01, 27.97 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 42 + QD1 LEU 116 OK 97 97 100 100 3.4-3.9 9392/2.1=97, ~9391=71...(28) QD1 ILE 91 - QD1 LEU 116 far 0 100 0 - 6.3-6.6 HG2 LYS 123 - QD1 LEU 116 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 9396 from aliabs.peaks (6.25, 1.01, 27.97 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 38 + QD1 LEU 116 OK 86 87 100 99 2.6-3.6 9400/2.1=92, 4740=59...(12) QE TYR 119 - QD1 LEU 116 far 0 97 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 9397 from aliabs.peaks (6.79, 1.01, 27.97 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.60: QE TYR 112 + QD1 LEU 116 OK 60 60 100 100 2.0-2.8 2.2/9398=80...(17) H LYS 76 - QD1 LEU 116 far 0 81 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 9398 from aliabs.peaks (6.94, 1.01, 27.97 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 112 + QD1 LEU 116 OK 93 93 100 100 1.9-2.6 2.2/9397=57...(17) QD PHE 23 - QD1 LEU 116 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 9399 from aliabs.peaks (7.49, 1.01, 27.97 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.87: H TYR 70 + QD1 LEU 116 OK 87 87 100 100 1.9-2.2 2.9/8479=62, 6709=60...(26) Violated in 0 structures by 0.00 A. Peak 9400 from aliabs.peaks (6.25, 1.03, 24.44 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.79: HZ PHE 38 + QD2 LEU 116 OK 79 85 100 93 2.2-3.3 9396/2.1=44, 9789=38...(15) QE TYR 119 - QD2 LEU 116 far 0 96 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 9402 from aliabs.peaks (6.94, 1.03, 24.44 ppm; 4.88 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 4.5-4.8 9398/2.1=96, 2.2/9401=76...(19) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 9403 from aliabs.peaks (7.50, 1.03, 24.44 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + QD2 LEU 116 OK 99 99 100 100 3.3-4.0 6709/2.1=96, 3.6/9376=58...(18) Violated in 0 structures by 0.00 A. Peak 9409 from aliabs.peaks (4.61, 6.56, 118.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: HA PRO 129 + QE TYR 117 OK 83 83 100 100 2.0-3.1 2.3/10613=100...(11) Violated in 0 structures by 0.00 A. Peak 9410 from aliabs.peaks (0.59, 6.56, 118.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + QE TYR 117 OK 99 99 100 100 3.2-4.5 2.1/9571=100...(10) QD1 LEU 66 - QE TYR 117 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9411 from aliabs.peaks (0.40, 6.56, 118.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 132 + QE TYR 117 OK 98 98 100 100 1.7-2.5 2.1/4733=100...(10) Violated in 0 structures by 0.00 A. Peak 9415 from aliabs.peaks (2.73, 4.30, 66.72 ppm; 5.29 A increased from 4.71 A): 2 out of 5 assignments used, quality = 0.90: HB3 CYS 121 + HA PRO 118 OK 79 81 100 98 3.0-5.2 1.8/10315=89...(3) HB3 GLU 120 + HA PRO 118 OK 54 100 90 60 5.1-6.7 4.6/9451=57, 4050/10315=6 HB3 MET 46 - HA PRO 118 far 0 99 0 - 6.8-8.6 HG3 MET 113 - HA PRO 118 far 0 87 0 - 7.1-10.5 HB3 TYR 70 - HA PRO 118 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 9416 from aliabs.peaks (2.88, 4.30, 66.72 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.98: HB2 CYS 121 + HA PRO 118 OK 98 98 100 100 2.7-4.3 10240=97, 1.8/10241=75...(4) Violated in 0 structures by 0.00 A. Peak 9421 from aliabs.peaks (0.53, 3.10, 61.73 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 42 + HA TYR 119 OK 80 81 100 100 3.9-4.6 8150=72, 8148/3.0=52...(16) Violated in 0 structures by 0.00 A. Peak 9425 from aliabs.peaks (7.13, 4.30, 66.72 ppm; 5.33 A): 2 out of 2 assignments used, quality = 0.95: QE PHE 45 + HA PRO 118 OK 87 87 100 100 4.2-5.2 9426/2.3=89, 9427/3.6=80...(13) QD TYR 117 + HA PRO 118 OK 65 99 100 66 3.9-4.6 9443/9451=44...(3) Violated in 0 structures by 0.00 A. Peak 9428 from aliabs.peaks (7.12, 3.10, 61.73 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HA TYR 119 OK 98 98 100 100 2.8-3.9 9427/2.8=78, 2.2/9429=72...(16) QD TYR 117 - HA TYR 119 far 0 89 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 9429 from aliabs.peaks (7.00, 3.10, 61.73 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HZ PHE 45 + HA TYR 119 OK 100 100 100 100 2.9-4.8 2.2/9428=89, ~9427=62...(13) QD PHE 38 - HA TYR 119 far 0 60 0 - 7.6-9.1 QE PHE 43 - HA TYR 119 far 0 87 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 9435 from aliabs.peaks (0.86, 2.78, 38.09 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 42 + HB3 TYR 119 OK 99 99 100 100 6.0-6.7 3.2/11105=90, ~8149=87...(19) QG2 ILE 83 + HB3 ASN 84 OK 75 75 100 100 4.5-5.9 10016/3.0=100...(7) Violated in 0 structures by 0.00 A. Peak 9442 from aliabs.peaks (6.74, 4.16, 60.17 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 112 - HA GLU 120 far 4 71 5 - 4.8-6.5 Violated in 20 structures by 1.43 A. Peak 9444 from aliabs.peaks (7.14, 2.09, 34.87 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.73: QE PHE 45 + HG2 GLU 122 OK 73 73 100 100 2.5-5.0 9445/1.8=82...(14) QD TYR 117 - HG2 GLU 122 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 9445 from aliabs.peaks (7.13, 2.01, 34.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.85: QE PHE 45 + HG3 GLU 122 OK 85 85 100 100 2.4-5.3 9444/1.8=77, 9446/3.0=62...(16) QD TYR 117 - HG3 GLU 122 far 0 99 0 - 7.7-10.5 Violated in 1 structures by 0.02 A. Peak 9446 from aliabs.peaks (7.12, 1.53, 29.51 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HB2 GLU 122 OK 98 98 100 100 4.4-5.0 10321/1.8=77...(15) QD TYR 117 - HB2 GLU 122 far 0 89 0 - 8.1-10.1 Violated in 1 structures by 0.00 A. Peak 9453 from aliabs.peaks (1.12, 2.09, 34.87 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG2 GLU 122 OK 100 100 100 100 4.3-5.3 9470/3.0=82, 1.8/9458=71...(31) Violated in 0 structures by 0.00 A. Peak 9454 from aliabs.peaks (0.37, 2.09, 34.87 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.85: HG3 LYS 123 + HG2 GLU 122 OK 85 85 100 100 4.7-5.7 2.9/9453=83, 2.9/9458=69...(25) QD2 LEU 42 - HG2 GLU 122 far 0 81 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 9455 from aliabs.peaks (1.11, 2.01, 34.87 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG3 GLU 122 OK 100 100 100 100 3.6-5.8 9453/1.8=99, 9470/3.0=97...(29) Violated in 0 structures by 0.00 A. Peak 9456 from aliabs.peaks (1.20, 2.01, 34.87 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: HD3 LYS 123 + HG3 GLU 122 OK 78 78 100 100 4.5-6.7 ~9453=91, 2.9/9457=91...(30) Violated in 0 structures by 0.00 A. Peak 9457 from aliabs.peaks (0.41, 2.01, 34.87 ppm; 5.71 A increased from 5.37 A): 1 out of 1 assignment used, quality = 0.93: HG3 LYS 123 + HG3 GLU 122 OK 93 93 100 100 3.9-5.5 11034/3.0=76...(26) Violated in 0 structures by 0.00 A. Peak 9458 from aliabs.peaks (1.22, 2.09, 34.87 ppm; 6.06 A increased from 5.71 A): 1 out of 1 assignment used, quality = 0.97: HD3 LYS 123 + HG2 GLU 122 OK 97 97 100 100 4.1-6.0 1.8/9453=97, 3.0/9469=78...(32) Violated in 0 structures by 0.00 A. Peak 9459 from aliabs.peaks (3.10, 2.01, 34.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA TYR 119 + HG3 GLU 122 OK 99 99 100 100 2.6-5.0 3988/3.0=98, 4072/3.0=95...(13) HD3 ARG 49 + HG3 GLU 122 OK 37 85 65 68 5.1-9.3 9828/9445=51...(3) Violated in 0 structures by 0.00 A. Peak 9461 from aliabs.peaks (6.27, 2.35, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.65: QE TYR 119 + HE2 LYS 123 OK 65 65 100 100 2.2-4.3 10332/3.0=87...(4) QE PHE 38 - HE2 LYS 123 far 4 71 5 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 9462 from aliabs.peaks (6.25, 2.64, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 119 + HE3 LYS 123 OK 97 97 100 100 3.0-3.8 9461/1.8=95...(5) HZ PHE 38 - HE3 LYS 123 far 0 87 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 9463 from aliabs.peaks (6.25, 0.34, 22.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 119 + HG2 LYS 123 OK 99 99 100 100 3.3-4.4 9464/1.8=100, 9434=99...(7) HZ PHE 38 - HG2 LYS 123 poor 19 95 20 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 9464 from aliabs.peaks (6.25, 0.39, 22.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 119 + HG3 LYS 123 OK 99 99 100 100 3.8-4.9 9434/1.8=99...(6) HZ PHE 38 - HG3 LYS 123 far 5 95 5 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 9465 from aliabs.peaks (0.73, 1.51, 31.59 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 9466 from aliabs.peaks (1.99, 0.34, 22.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: HG3 GLU 122 + HG2 LYS 123 OK 83 83 100 100 5.3-7.0 9468/3.8=94, ~9454=83...(24) HB3 ARG 124 - HG2 LYS 123 far 15 100 15 - 7.2-7.8 Violated in 6 structures by 0.03 A. Peak 9468 from aliabs.peaks (1.98, 2.35, 41.80 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.65: HB3 GLU 122 + HE2 LYS 123 OK 65 65 100 100 3.1-4.9 1.8/4175=98, 9470/3.0=78...(23) HB3 ARG 124 - HE2 LYS 123 far 0 92 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 9469 from aliabs.peaks (2.06, 2.35, 41.80 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 49 - HE2 LYS 123 far 0 81 0 - 7.8-10.8 Violated in 20 structures by 4.06 A. Peak 9470 from aliabs.peaks (1.97, 1.12, 27.29 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.90: HB3 GLU 122 + HD2 LYS 123 OK 90 90 100 100 3.2-5.5 3.0/9453=76, 9468/3.0=74...(37) HB3 ARG 124 - HD2 LYS 123 far 0 68 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 9477 from aliabs.peaks (0.79, 3.32, 40.91 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: QG2 THR 74 + HD2 ARG 124 OK 94 99 100 95 2.4-4.2 10682=40, 9479/1.8=33...(12) QD2 LEU 126 + HD2 ARG 124 OK 92 92 100 100 1.9-3.1 2.1/10254=65...(23) QG2 VAL 73 - HD2 ARG 124 far 0 85 0 - 7.9-9.7 QD1 LEU 79 - HD2 ARG 124 far 0 99 0 - 8.9-10.6 QD1 LEU 72 - HD2 ARG 124 far 0 78 0 - 9.3-11.2 QD2 LEU 72 - HD2 ARG 124 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 9478 from aliabs.peaks (0.62, 3.32, 40.91 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 126 + HD2 ARG 124 OK 73 73 100 100 2.0-3.4 2.1/11074=68, 10254=61...(22) QD2 LEU 79 - HD2 ARG 124 far 0 95 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 9479 from aliabs.peaks (0.80, 3.22, 40.91 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.0-4.0 2.1/10255=66...(23) QG2 THR 74 + HD3 ARG 124 OK 97 100 100 97 3.2-4.4 10681=43, 9477/1.8=37...(12) QG2 VAL 73 - HD3 ARG 124 far 0 60 0 - 8.6-10.1 QD1 LEU 79 - HD3 ARG 124 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 9480 from aliabs.peaks (0.65, 3.22, 40.91 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.0-4.3 10255=100, 10254/1.8=85...(19) HB3 LEU 116 - HD3 ARG 124 far 0 73 0 - 9.2-11.0 QD2 LEU 79 - HD3 ARG 124 far 0 96 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 9481 from aliabs.peaks (0.80, 1.81, 31.29 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.98: QG2 THR 74 + HB2 ARG 124 OK 95 100 100 95 2.9-3.8 11070/4208=38...(11) QD2 LEU 126 + HB2 ARG 124 OK 63 97 65 100 4.5-4.8 2.1/9482=61, ~9495=55...(28) QG2 VAL 73 - HB2 ARG 124 far 0 73 0 - 8.2-8.8 QD1 LEU 79 - HB2 ARG 124 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9482 from aliabs.peaks (0.65, 1.81, 31.29 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HB2 ARG 124 OK 100 100 100 100 3.1-3.5 9495/1.8=99...(24) HB3 LEU 116 - HB2 ARG 124 far 0 76 0 - 6.9-7.9 QD2 LEU 79 - HB2 ARG 124 far 0 95 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 9483 from aliabs.peaks (0.65, 1.99, 31.29 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HB3 ARG 124 OK 100 100 100 100 2.0-2.5 9495=100, 2.1/11081=78...(28) QD2 LEU 79 - HB3 ARG 124 far 0 95 0 - 7.8-8.7 HB3 LEU 116 - HB3 ARG 124 far 0 76 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 9484 from aliabs.peaks (0.80, 1.99, 31.29 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 126 + HB3 ARG 124 OK 97 97 100 100 3.1-3.5 2.1/9495=81...(26) QG2 THR 74 + HB3 ARG 124 OK 97 100 100 97 2.9-3.7 9481/1.8=47...(15) QG2 VAL 73 - HB3 ARG 124 far 0 73 0 - 8.3-8.9 QD1 LEU 79 - HB3 ARG 124 far 0 100 0 - 8.5-9.4 QG1 VAL 80 - HB3 ARG 124 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9485 from aliabs.peaks (0.90, 1.81, 31.29 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 80 - HB2 ARG 124 far 0 100 0 - 8.0-9.0 Violated in 20 structures by 1.66 A. Peak 9486 from aliabs.peaks (4.16, 3.32, 40.91 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HA LEU 126 + HD2 ARG 124 OK 99 99 100 100 4.5-6.4 4.0/10254=94...(6) HA GLU 120 + HD2 ARG 124 OK 80 99 100 81 4.8-6.3 9488/7555=52...(5) HA3 GLY 125 + HD2 ARG 124 OK 67 100 95 71 5.2-7.7 ~4249=41, 4291/11074=41 HA CYS 121 - HD2 ARG 124 poor 6 85 25 26 6.6-8.9 10314/6.2=25 HA LYS 76 - HD2 ARG 124 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 9492 from aliabs.peaks (3.72, 0.65, 24.26 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: HB THR 74 + QD1 LEU 126 OK 100 100 100 100 1.9-2.8 8605=74, 3.0/9493=57...(17) HA ILE 91 - QD1 LEU 126 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9493 from aliabs.peaks (3.42, 0.65, 24.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA THR 74 + QD1 LEU 126 OK 100 100 100 100 1.9-2.2 8603=75, 3.0/9492=54...(22) HB3 TYR 112 - QD1 LEU 126 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9494 from aliabs.peaks (2.29, 0.65, 24.26 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.88: HG3 GLU 120 + QD1 LEU 126 OK 71 100 100 71 2.1-3.6 3.8/4299=16...(15) HG2 GLU 120 + QD1 LEU 126 OK 58 97 95 63 2.5-4.7 3.8/4299=16...(14) HG3 GLU 81 - QD1 LEU 126 far 0 100 0 - 6.7-7.1 HG3 GLU 75 - QD1 LEU 126 far 0 100 0 - 6.8-7.7 HG2 GLU 131 - QD1 LEU 126 far 0 85 0 - 8.5-9.3 HB3 MET 113 - QD1 LEU 126 far 0 78 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9495 from aliabs.peaks (1.99, 0.65, 24.26 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 124 + QD1 LEU 126 OK 99 99 100 100 2.0-2.5 9483=58, 11081/2.1=57...(28) HB3 GLU 75 - QD1 LEU 126 far 0 99 0 - 6.7-7.4 QE MET 113 - QD1 LEU 126 far 0 85 0 - 8.7-10.2 HG3 GLU 122 - QD1 LEU 126 far 0 63 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 9496 from aliabs.peaks (8.24, 0.65, 24.26 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: H THR 74 + QD1 LEU 126 OK 100 100 100 100 4.0-4.5 3.0/9493=85...(14) Violated in 0 structures by 0.00 A. Peak 9497 from aliabs.peaks (8.33, 0.65, 24.26 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.99: H GLY 78 + QD1 LEU 126 OK 99 99 100 100 2.7-3.2 3.0/10253=91...(23) H VAL 71 - QD1 LEU 126 far 0 96 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 9501 from aliabs.peaks (2.46, 3.84, 64.70 ppm; 5.37 A increased from 4.52 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 131 + HB2 SER 127 OK 100 100 100 100 4.3-5.6 10288=100, ~2232=95...(12) HB3 GLU 131 - HB2 SER 127 poor 19 93 20 - 3.5-7.2 Violated in 3 structures by 0.02 A. Peak 9502 from aliabs.peaks (2.46, 4.00, 64.70 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 131 + HB3 SER 127 OK 93 93 100 100 4.7-5.5 2.9/2232=91...(10) HG3 GLU 131 + HB3 SER 127 OK 80 100 80 100 2.9-6.7 1.8/2232=96...(9) Violated in 0 structures by 0.00 A. Peak 9503 from aliabs.peaks (2.59, 5.28, 50.43 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.87: HB3 PRO 129 + HA ASN 128 OK 87 87 100 100 4.9-4.9 3.0/4347=99, 3.0/4349=99...(36) HB2 GLU 120 - HA ASN 128 far 0 85 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 9504 from aliabs.peaks (2.26, 5.28, 50.43 ppm; 4.95 A increased from 4.40 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.6-4.7 9528=100, 2.3/4347=96...(31) HG2 GLU 131 - HA ASN 128 far 14 93 15 - 4.1-7.6 HG3 GLU 120 - HA ASN 128 far 0 60 0 - 6.7-8.0 HG2 GLU 120 - HA ASN 128 far 0 76 0 - 7.2-9.5 HG2 MET 113 - HA ASN 128 far 0 98 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 9505 from aliabs.peaks (2.09, 5.28, 50.43 ppm; 5.82 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 129 + HA ASN 128 OK 100 100 100 100 5.6-5.7 3.0/4347=99, 3.0/4349=98...(30) HB2 GLU 131 + HA ASN 128 OK 25 100 25 100 5.5-7.1 9500/2.9=98, ~10394=70...(20) Violated in 0 structures by 0.00 A. Peak 9506 from aliabs.peaks (3.93, 2.80, 39.64 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HB2 ASN 128 OK 98 98 100 100 2.1-3.5 10274=57, 1.8/9526=55...(51) HD3 PRO 129 + HB2 ASN 128 OK 92 92 100 100 1.9-3.9 9507/1.8=64, 9526=54...(50) Violated in 0 structures by 0.00 A. Peak 9507 from aliabs.peaks (3.94, 3.00, 39.64 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 129 + HB3 ASN 128 OK 97 97 100 100 2.6-3.6 9525=79, 1.8/10275=54...(44) HD2 PRO 129 + HB3 ASN 128 OK 93 93 100 100 1.6-4.1 1.8/9525=63, 10275=54...(45) Violated in 0 structures by 0.00 A. Peak 9515 from aliabs.peaks (2.08, 3.00, 39.64 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 131 + HB3 ASN 128 OK 100 100 100 100 4.7-5.2 9500/7600=72...(25) HB2 PRO 129 + HB3 ASN 128 OK 85 99 85 100 5.1-5.7 3.0/9525=83...(39) Violated in 0 structures by 0.00 A. Peak 9516 from aliabs.peaks (2.28, 3.00, 39.64 ppm; 4.33 A): 2 out of 5 assignments used, quality = 0.97: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 3.4-4.3 2.3/9525=78, 9519/1.8=75...(37) HG2 GLU 131 + HB3 ASN 128 OK 50 100 50 100 2.1-7.0 9499/7600=52...(25) HG3 GLU 120 - HB3 ASN 128 far 0 95 0 - 9.4-10.7 HG2 GLU 120 - HB3 ASN 128 far 0 99 0 - 9.7-12.1 HG2 MET 113 - HB3 ASN 128 far 0 71 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 9517 from aliabs.peaks (2.46, 3.00, 39.64 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.98: HB3 GLU 131 + HB3 ASN 128 OK 89 93 95 100 3.2-6.4 4.0/10357=64...(29) HG3 GLU 131 + HB3 ASN 128 OK 80 100 80 100 3.2-6.7 10396/7600=69...(25) Violated in 0 structures by 0.00 A. Peak 9518 from aliabs.peaks (2.45, 2.80, 39.64 ppm; 5.75 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.93: HG3 GLU 131 + HB2 ASN 128 OK 78 97 80 100 4.6-7.2 10396/7599=78...(29) HB3 GLU 131 + HB2 ASN 128 OK 70 73 95 100 4.4-6.8 4.0/10359=65, ~9512=59...(31) Violated in 0 structures by 0.00 A. Peak 9519 from aliabs.peaks (2.28, 2.80, 39.64 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.86: HG3 PRO 129 + HB2 ASN 128 OK 86 90 95 100 4.0-5.1 2.3/9526=77...(42) HG2 GLU 131 - HB2 ASN 128 far 15 100 15 - 3.7-7.5 HG3 GLU 120 - HB2 ASN 128 far 0 97 0 - 8.9-10.2 HG2 GLU 120 - HB2 ASN 128 far 0 100 0 - 9.4-11.7 Violated in 3 structures by 0.08 A. Peak 9520 from aliabs.peaks (0.90, 3.84, 64.70 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB2 SER 127 OK 100 100 100 100 2.0-3.3 8747=100, 9991/1.8=83...(16) Violated in 0 structures by 0.00 A. Peak 9521 from aliabs.peaks (0.91, 4.00, 64.70 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 SER 127 OK 100 100 100 100 1.8-3.5 9951=98, 8747/1.8=84...(16) Violated in 0 structures by 0.00 A. Peak 9525 from aliabs.peaks (2.97, 3.95, 50.80 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.76: HB3 ASN 128 + HD3 PRO 129 OK 76 76 100 100 2.6-3.6 1.8/9526=88, 4.8=84...(44) Violated in 0 structures by 0.00 A. Peak 9526 from aliabs.peaks (2.80, 3.95, 50.80 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASN 128 + HD3 PRO 129 OK 100 100 100 100 1.9-3.9 1.8/9525=87, 3.0/4349=69...(50) HB2 ASN 130 - HD3 PRO 129 far 0 78 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 9527 from aliabs.peaks (2.97, 2.26, 27.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.60: HB3 ASN 128 + HG3 PRO 129 OK 60 60 100 100 3.4-4.3 9525/2.3=99, 3.0/9528=98...(37) Violated in 0 structures by 0.00 A. Peak 9528 from aliabs.peaks (5.26, 2.26, 27.79 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.93: HA ASN 128 + HG3 PRO 129 OK 93 93 100 100 4.6-4.7 4347/2.3=93, 4349/2.3=92...(31) Violated in 0 structures by 0.00 A. Peak 9529 from aliabs.peaks (5.26, 2.17, 27.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.85: HA ASN 128 + HG2 PRO 129 OK 85 85 100 100 4.5-4.7 9528/1.8=99...(34) Violated in 0 structures by 0.00 A. Peak 9530 from aliabs.peaks (6.55, 2.60, 31.98 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + HB3 PRO 129 OK 99 99 100 99 2.9-3.2 10613/1.8=75...(8) Violated in 0 structures by 0.00 A. Peak 9531 from aliabs.peaks (6.55, 2.17, 27.79 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 117 + HG2 PRO 129 OK 94 95 100 100 4.9-5.2 9530/2.3=84...(6) Violated in 0 structures by 0.00 A. Peak 9532 from aliabs.peaks (6.56, 2.26, 27.79 ppm; 5.81 A increased from 5.16 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + HG3 PRO 129 OK 100 100 100 100 5.2-5.7 9530/2.3=94...(8) Violated in 0 structures by 0.00 A. Peak 9539 from aliabs.peaks (2.44, 2.82, 37.39 ppm; 5.62 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 131 + HB2 ASN 130 OK 81 81 100 100 5.1-5.6 9542/1.8=77, 5.0/4423=71...(16) HG2 GLN 133 - HB2 ASN 130 far 0 92 0 - 7.0-8.5 HG3 GLN 133 - HB2 ASN 130 far 0 90 0 - 7.8-9.3 Violated in 1 structures by 0.00 A. Peak 9540 from aliabs.peaks (2.26, 2.82, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 129 + HB2 ASN 130 OK 100 100 100 100 3.8-5.3 7620/4417=97...(6) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 4.7-6.8 1.8/9539=99, 2.9/9539=99...(16) Violated in 0 structures by 0.00 A. Peak 9541 from aliabs.peaks (2.11, 2.82, 37.39 ppm; 5.95 A): 2 out of 2 assignments used, quality = 0.92: HB2 PRO 129 + HB2 ASN 130 OK 73 73 100 99 5.2-6.2 4.1/4417=92, ~9543=64...(5) HB2 GLU 131 + HB2 ASN 130 OK 71 71 100 100 4.5-6.0 1.8/9539=100...(14) Violated in 0 structures by 0.00 A. Peak 9542 from aliabs.peaks (2.44, 2.94, 37.39 ppm; 5.84 A increased from 5.19 A): 1 out of 3 assignments used, quality = 0.90: HG3 GLU 131 + HB3 ASN 130 OK 90 90 100 100 5.4-6.2 9539/1.8=87...(14) HG2 GLN 133 - HB3 ASN 130 far 0 83 0 - 7.0-8.7 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 8.0-9.4 Violated in 3 structures by 0.03 A. Peak 9543 from aliabs.peaks (2.27, 2.94, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 131 + HB3 ASN 130 OK 100 100 100 100 4.4-7.2 7652/7646=100...(13) HG3 PRO 129 + HB3 ASN 130 OK 98 98 100 100 3.6-5.4 7620/7625=97...(4) Violated in 0 structures by 0.00 A. Peak 9544 from aliabs.peaks (2.11, 2.94, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HB2 PRO 129 + HB3 ASN 130 OK 85 85 100 100 4.9-6.3 4.1/7625=100...(6) HB2 GLU 131 + HB3 ASN 130 OK 83 83 100 100 4.1-6.2 4.0/7646=99, 9541/1.8=97...(15) Violated in 0 structures by 0.00 A. Peak 9554 from aliabs.peaks (0.80, 4.14, 58.26 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 80 + HA GLU 131 OK 99 99 100 100 3.8-4.7 8759/3.0=83, 2.1/9555=75...(22) QD1 ILE 136 - HA GLU 131 far 0 71 0 - 6.2-6.4 QD1 LEU 79 - HA GLU 131 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9555 from aliabs.peaks (0.90, 4.14, 58.26 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 80 + HA GLU 131 OK 97 97 100 100 4.4-4.9 2.1/9554=89, 8763/3.6=80...(21) QG2 ILE 136 - HA GLU 131 far 0 100 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 9556 from aliabs.peaks (1.51, 2.47, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.73: QB ALA 134 + HB3 GLU 131 OK 73 73 100 100 3.6-5.0 9550/4447=88...(10) Violated in 0 structures by 0.00 A. Peak 9557 from aliabs.peaks (0.80, 2.47, 30.00 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 3.7-4.6 10290/1.8=100...(27) QD1 ILE 136 - HB3 GLU 131 poor 14 68 20 - 7.0-7.7 QD1 LEU 79 - HB3 GLU 131 far 0 100 0 - 9.3-10.5 QD2 LEU 126 - HB3 GLU 131 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9558 from aliabs.peaks (0.91, 2.47, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 GLU 131 OK 100 100 100 100 3.5-4.8 2.1/9557=100...(32) Violated in 0 structures by 0.00 A. Peak 9559 from aliabs.peaks (0.79, 2.27, 36.81 ppm; 5.02 A): 7 out of 29 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 131 OK 83 83 100 100 1.7-4.2 2.1/8751=90, 8759/2.9=64...(26) QG2 THR 74 + HG2 GLU 120 OK 77 85 100 91 1.9-5.1 8618/3.8=65, 9438/4.9=36...(11) QD2 LEU 72 + HG3 GLU 75 OK 68 68 100 100 3.5-3.8 ~8633=73, 11608/3.0=70...(22) QD2 LEU 126 + HG2 GLU 120 OK 64 73 95 94 4.9-7.0 2.1/9494=48, ~9494=42...(11) QG2 THR 74 + HG3 GLU 120 OK 61 68 100 90 2.9-4.5 8618/3.8=65, 9438/4.9=36...(11) QD1 LEU 72 + HG3 GLU 75 OK 55 55 100 100 1.8-2.1 8633/1.8=91, 8637/3.0=53...(21) QD2 LEU 126 + HG3 GLU 120 OK 51 56 95 96 4.3-5.7 2.1/9494=46...(13) QD1 LEU 79 - HG2 GLU 120 far 4 86 5 - 5.5-7.4 QG2 VAL 73 - HG2 GLU 120 far 4 83 5 - 5.2-7.6 QG2 VAL 73 - HG3 GLU 75 far 0 59 0 - 5.8-6.2 QD1 ILE 136 - HG2 GLU 131 far 0 97 0 - 5.8-7.5 QG2 THR 74 - HG3 GLU 75 far 0 60 0 - 6.0-6.6 QD1 LEU 79 - HG3 GLU 120 far 0 69 0 - 6.6-7.7 QG2 VAL 73 - HG3 GLU 120 far 0 66 0 - 6.7-7.9 QD2 LEU 95 - HG3 GLU 75 far 0 64 0 - 6.9-7.2 QD2 LEU 126 - HG3 GLU 75 far 0 50 0 - 7.5-8.1 QD1 LEU 79 - HG2 GLU 131 far 0 96 0 - 7.9-9.6 QG1 VAL 80 - HG2 GLU 120 far 0 73 0 - 8.3-9.8 QG1 VAL 80 - HG3 GLU 120 far 0 56 0 - 8.3-9.0 QD1 LEU 108 - HG3 GLU 75 far 0 46 0 - 8.8-9.3 QD1 LEU 79 - HG3 GLU 75 far 0 61 0 - 9.1-10.0 QD2 LEU 108 - HG3 GLU 75 far 0 36 0 - 9.2-10.8 QD1 ILE 136 - HG2 GLU 120 far 0 87 0 - 9.3-11.1 QD2 LEU 72 - HG2 GLU 120 far 0 93 0 - 9.5-12.3 QD2 LEU 126 - HG2 GLU 131 far 0 83 0 - 9.6-10.1 QD1 LEU 72 - HG2 GLU 120 far 0 78 0 - 9.7-12.6 QD1 ILE 136 - HG3 GLU 142 far 0 81 0 - 9.8-12.8 QD2 LEU 95 - HG2 GLU 120 far 0 88 0 - 9.9-12.4 QD1 ILE 136 - HG3 GLU 120 far 0 70 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9560 from aliabs.peaks (0.89, 2.27, 36.81 ppm; 6.80 A): 1 out of 7 assignments used, quality = 0.92: QG2 VAL 80 + HG2 GLU 131 OK 92 92 100 100 2.2-4.4 9552/7652=93...(28) QG2 ILE 83 - HG2 GLU 131 lone 7 68 65 16 6.9-9.4 10319/9927=14 QG2 ILE 83 - HG3 GLU 142 far 3 53 5 - 7.2-10.1 QG2 VAL 80 - HG3 GLU 120 lone 2 65 100 3 6.1-6.9 QG2 VAL 80 - HG2 GLU 120 lone 2 82 85 2 6.1-7.7 QG2 ILE 136 - HG3 GLU 142 far 0 87 0 - 7.5-10.7 QG2 ILE 136 - HG2 GLU 131 far 0 100 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 9561 from aliabs.peaks (1.48, 2.46, 36.81 ppm; 5.34 A increased from 5.02 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 134 + HG3 GLU 131 OK 100 100 100 100 3.4-5.1 9639/1.8=96...(9) Violated in 0 structures by 0.00 A. Peak 9562 from aliabs.peaks (0.81, 2.46, 36.81 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 2.5-4.3 8759/2.9=88, 2.1/9563=79...(27) QD1 LEU 79 - HG3 GLU 131 far 0 99 0 - 7.9-10.6 QD2 LEU 126 - HG3 GLU 131 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 9563 from aliabs.peaks (0.90, 2.46, 36.81 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HG3 GLU 131 OK 100 100 100 100 2.1-5.3 8751/1.8=96, 8752/2.9=77...(30) QG2 ILE 136 - HG3 GLU 131 far 0 99 0 - 9.6-10.5 Violated in 3 structures by 0.02 A. Peak 9565 from aliabs.peaks (2.80, 2.46, 36.81 ppm; 5.49 A): 2 out of 3 assignments used, quality = 0.96: HB2 ASN 128 + HG3 GLU 131 OK 80 100 80 100 4.6-7.2 7599/10396=77...(30) HB2 ASN 130 + HG3 GLU 131 OK 78 78 100 100 5.1-5.6 1.8/9566=80, 4.0/9545=80...(17) HB3 ASN 84 - HG3 GLU 131 far 0 99 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 9566 from aliabs.peaks (2.96, 2.46, 36.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.85: HB3 ASN 130 + HG3 GLU 131 OK 85 85 100 100 5.4-6.2 4.0/9545=96, 4.7/4461=96...(14) Violated in 0 structures by 0.00 A. Peak 9567 from aliabs.peaks (2.75, 2.27, 36.81 ppm; 6.80 A): 6 out of 16 assignments used, quality = 0.98: HE2 LYS 76 + HG3 GLU 75 OK 68 68 100 100 3.7-5.5 3.9/11553=74...(17) HE3 LYS 76 + HG3 GLU 75 OK 65 65 100 99 3.4-5.8 3.9/11553=74...(15) HB3 GLU 120 + HG2 GLU 120 OK 54 54 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 41 41 100 100 2.4-3.0 3.0=100 HB3 TYR 70 + HG2 GLU 120 OK 31 61 95 54 5.7-7.7 ~4606=17, ~5606=17...(6) HB3 TYR 119 + HG2 GLU 120 OK 25 54 100 46 6.0-7.3 11093/10697=41, 789/3.8=6 HB3 TYR 119 - HG3 GLU 120 poor 12 41 30 - 7.2-7.7 HB2 ASN 84 - HG2 GLU 131 poor 9 60 50 28 6.9-10.1 8757/9559=25, 10043/9927=3 HB3 TYR 70 - HG3 GLU 120 far 7 47 15 - 7.0-8.6 HG3 MET 113 - HG2 GLU 120 far 0 92 0 - 7.6-12.1 HB3 ASP 137 - HG3 GLU 142 far 0 86 0 - 8.2-11.2 HG3 MET 113 - HG3 GLU 120 far 0 75 0 - 8.3-12.6 HG3 MET 113 - HG2 GLU 131 far 0 100 0 - 9.1-14.6 HB3 TYR 70 - HG3 GLU 75 far 0 41 0 - 9.5-10.1 HB3 GLU 120 - HG2 GLU 131 far 0 63 0 - 9.6-12.1 HB3 ASP 137 - HG2 GLU 131 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9569 from aliabs.peaks (2.95, 2.47, 30.00 ppm; 5.03 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASN 130 + HB3 GLU 131 OK 93 93 100 100 4.5-5.2 1.8/9539=74...(16) Violated in 1 structures by 0.01 A. Peak 9570 from aliabs.peaks (7.16, 0.41, 25.33 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 117 + QD2 LEU 132 OK 81 81 100 100 2.3-3.2 2.2/9571=85...(15) QE TYR 115 - QD2 LEU 132 far 0 90 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 9571 from aliabs.peaks (6.57, 0.41, 25.33 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + QD2 LEU 132 OK 99 100 100 99 1.7-2.5 2.2/9570=59, 9411=53...(10) Violated in 0 structures by 0.00 A. Peak 9572 from aliabs.peaks (3.83, 0.41, 25.33 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 133 + QD2 LEU 132 OK 99 99 100 100 4.0-4.7 9666/9686=85...(17) HB2 SER 127 - QD2 LEU 132 far 5 97 5 - 5.3-7.2 HA THR 110 - QD2 LEU 132 far 0 89 0 - 5.3-6.7 HD2 PRO 118 - QD2 LEU 132 far 0 81 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 9573 from aliabs.peaks (3.15, 0.41, 25.33 ppm; 5.63 A): 2 out of 2 assignments used, quality = 0.96: HA VAL 80 + QD2 LEU 132 OK 81 81 100 100 4.6-5.1 3.2/9596=97, ~8755=78...(32) HA LEU 79 + QD2 LEU 132 OK 80 95 85 100 5.6-6.4 3.8/8738=92, 3.0/9599=90...(11) Violated in 0 structures by 0.00 A. Peak 9575 from aliabs.peaks (2.73, 0.41, 25.33 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.95: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.9-4.3 9328=89, 3.3/9330=81...(26) HB3 CYS 121 - QD2 LEU 132 far 0 68 0 - 5.5-8.6 HB3 GLU 120 - QD2 LEU 132 far 0 97 0 - 5.7-7.3 HE2 LYS 114 - QD2 LEU 132 far 0 63 0 - 8.4-10.3 HB3 ASP 137 - QD2 LEU 132 far 0 76 0 - 8.6-9.6 HB2 ASN 84 - QD2 LEU 132 far 0 97 0 - 9.1-10.7 HB3 TYR 70 - QD2 LEU 132 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 9576 from aliabs.peaks (2.25, 0.41, 25.33 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 132 OK 100 100 100 100 1.8-4.0 9325=77, 3.3/9330=67...(26) HB3 MET 113 + QD2 LEU 132 OK 85 85 100 100 2.2-4.4 1.8/10301=57...(18) HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 5.7-6.5 HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 9577 from aliabs.peaks (1.99, 0.41, 25.33 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.96: QE MET 113 + QD2 LEU 132 OK 96 96 100 100 2.2-3.1 9330=93, 9329/2.1=54...(19) HB3 ARG 124 - QD2 LEU 132 far 0 100 0 - 9.0-10.2 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 9578 from aliabs.peaks (2.26, 0.60, 23.67 ppm; 4.93 A): 3 out of 5 assignments used, quality = 1.00: HG2 MET 113 + QD1 LEU 132 OK 99 99 100 100 2.2-5.4 9325/2.1=90, 3.3/9329=87...(30) HB3 MET 113 + QD1 LEU 132 OK 84 93 90 100 3.1-5.8 4.2/9329=75, 9324/2.1=72...(23) HG2 GLU 131 + QD1 LEU 132 OK 54 89 65 93 4.8-7.0 8751/8755=79...(6) HG2 GLU 120 - QD1 LEU 132 far 0 68 0 - 7.0-8.8 HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 9581 from aliabs.peaks (3.13, 0.60, 23.67 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: HA VAL 80 + QD1 LEU 132 OK 100 100 100 100 2.4-2.7 9945=100, 2426/8755=80...(32) HD2 ARG 109 + QD1 LEU 132 OK 71 87 100 82 2.6-4.2 10029/10004=30...(16) HA LEU 79 - QD1 LEU 132 far 0 98 0 - 4.7-5.1 HA ALA 105 - QD1 LEU 132 far 0 68 0 - 9.1-9.8 HB3 PHE 106 - QD1 LEU 132 far 0 99 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 9582 from aliabs.peaks (3.72, 0.60, 23.67 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.90: HA ILE 136 + QD1 LEU 132 OK 90 90 100 100 4.8-5.0 9681=85, 4636/9685=83...(16) HA LEU 108 - QD1 LEU 132 far 0 97 0 - 8.6-9.4 HA THR 107 - QD1 LEU 132 far 0 96 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 9583 from aliabs.peaks (3.84, 0.60, 23.67 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 133 + QD1 LEU 132 OK 100 100 100 100 3.6-4.0 9620=98, 9666/9685=92...(23) HB2 SER 127 + QD1 LEU 132 OK 42 100 45 93 5.0-6.6 8747/8755=86...(5) HA THR 110 - QD1 LEU 132 far 3 65 5 - 5.1-6.6 HD2 PRO 118 - QD1 LEU 132 far 0 97 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 9584 from aliabs.peaks (4.62, 1.94, 40.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 129 + HB3 LEU 132 OK 97 97 100 100 2.5-3.0 9591/3.2=100...(11) Violated in 0 structures by 0.00 A. Peak 9585 from aliabs.peaks (4.61, 1.26, 40.08 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.85: HA PRO 129 + HB2 LEU 132 OK 85 85 100 100 3.1-3.8 9591/3.2=87, 9584/1.8=82...(10) Violated in 0 structures by 0.00 A. Peak 9587 from aliabs.peaks (4.59, 4.08, 57.69 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HA ASN 130 + HA LEU 132 OK 92 92 100 100 6.5-6.6 7658/2.8=92, 7674/3.6=90...(8) Violated in 0 structures by 0.00 A. Peak 9591 from aliabs.peaks (4.60, 0.41, 25.33 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 9593 from aliabs.peaks (0.89, 1.26, 40.08 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.83: QG2 VAL 80 + HB2 LEU 132 OK 83 83 100 100 1.7-1.9 9594/1.8=80, 8754=74...(29) QG2 ILE 83 - HB2 LEU 132 far 0 81 0 - 6.1-6.6 QG2 ILE 136 - HB2 LEU 132 far 0 99 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 9594 from aliabs.peaks (0.89, 1.94, 40.08 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 80 + HB3 LEU 132 OK 93 93 100 100 2.9-3.1 9947=90, 8754/1.8=88...(32) QG2 ILE 83 - HB3 LEU 132 far 0 65 0 - 6.7-7.1 QG2 ILE 136 - HB3 LEU 132 far 0 100 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 9595 from aliabs.peaks (0.77, 0.41, 25.33 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.98: QD1 ILE 136 + QD2 LEU 132 OK 98 98 100 100 2.9-3.2 9686=92, 9685/2.1=74...(28) QG2 VAL 73 - QD2 LEU 132 far 0 99 0 - 6.9-7.6 QD1 LEU 108 - QD2 LEU 132 far 0 100 0 - 9.1-9.9 QD2 LEU 108 - QD2 LEU 132 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9596 from aliabs.peaks (0.90, 0.41, 25.33 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 80 + QD2 LEU 132 OK 100 100 100 100 3.0-3.5 8756=92, 8755/2.1=79...(30) QG2 ILE 136 - QD2 LEU 132 far 0 98 0 - 5.5-5.9 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 9.2-10.5 Violated in 4 structures by 0.01 A. Peak 9597 from aliabs.peaks (0.10, 0.60, 23.67 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.67: QG1 VAL 73 + QD1 LEU 132 OK 67 68 100 98 5.3-5.5 10019/10004=90...(5) Violated in 0 structures by 0.00 A. Peak 9598 from aliabs.peaks (0.12, 0.41, 25.33 ppm; 6.27 A increased from 5.57 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QD2 LEU 132 OK 99 99 100 100 5.9-6.4 9597/2.1=89...(6) Violated in 3 structures by 0.02 A. Peak 9599 from aliabs.peaks (1.54, 0.41, 25.33 ppm; 4.38 A increased from 4.12 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 79 + QD2 LEU 132 OK 100 100 100 100 3.5-4.3 3.1/8738=78...(23) HG2 ARG 109 - QD2 LEU 132 far 4 89 5 - 4.7-6.4 QB ALA 135 - QD2 LEU 132 far 0 99 0 - 5.0-5.2 HB2 LEU 126 - QD2 LEU 132 far 0 76 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 9600 from aliabs.peaks (0.90, 0.60, 23.67 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 80 + QD1 LEU 132 OK 100 100 100 100 2.0-2.4 8755=100, 9596/2.1=53...(28) QG2 ILE 136 - QD1 LEU 132 far 0 98 0 - 4.4-4.7 HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 9602 from aliabs.peaks (4.19, 2.42, 33.16 ppm; 4.96 A increased from 3.97 A): 3 out of 8 assignments used, quality = 0.80: HA PHE 45 + HG3 GLN 47 OK 60 68 100 89 4.2-5.3 4.9/8178=38, 6431/4.9=37...(15) HA ALA 134 + HG3 GLN 133 OK 29 83 35 100 3.6-5.9 2.8/4566=87, ~9638=53...(21) HA ALA 134 + HG2 GLN 133 OK 29 83 35 100 4.8-5.8 ~4566=63, ~4557=63...(22) HA LEU 64 - HG3 GLN 25 far 5 46 10 - 5.4-7.3 HA PHE 45 - HG2 GLN 47 far 3 68 5 - 5.2-6.9 HA PHE 43 - HG2 GLN 47 far 0 98 0 - 5.9-7.6 HA PHE 43 - HG3 GLN 47 far 0 98 0 - 6.3-7.0 HA PHE 67 - HG3 GLN 25 far 0 50 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 9613 from aliabs.peaks (1.66, 3.84, 58.15 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 4.0-4.2 2.1/9666=94, 2.9/4528=76...(13) HG2 ARG 140 - HA GLN 133 far 0 99 0 - 6.9-7.3 HG3 ARG 141 - HA GLN 133 far 0 78 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9614 from aliabs.peaks (1.49, 3.84, 58.15 ppm; 5.19 A increased from 4.61 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 134 + HA GLN 133 OK 100 100 100 100 5.0-5.0 11045=97, 7723/3.6=97...(20) Violated in 0 structures by 0.00 A. Peak 9615 from aliabs.peaks (1.16, 3.84, 58.15 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9616 from aliabs.peaks (0.98, 3.84, 58.15 ppm; 4.75 A increased from 4.47 A): 1 out of 1 assignment used, quality = 0.78: HG12 ILE 136 + HA GLN 133 OK 78 78 100 100 4.6-4.7 2.1/9666=99, 1.8/9613=89...(13) Violated in 0 structures by 0.00 A. Peak 9617 from aliabs.peaks (0.90, 3.84, 58.15 ppm; 4.50 A increased from 3.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 136 + HA GLN 133 OK 100 100 100 100 4.3-4.4 2.1/4528=92, 3.0/9666=86...(17) QG2 VAL 80 - HA GLN 133 far 0 99 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 9618 from aliabs.peaks (0.77, 3.84, 58.15 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 136 + HA GLN 133 OK 99 99 100 100 1.8-1.9 9666=98, 2.5/4528=61...(22) Violated in 0 structures by 0.00 A. Peak 9619 from aliabs.peaks (0.39, 3.84, 58.15 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 132 + HA GLN 133 OK 85 85 100 100 4.0-4.7 2.1/9620=93...(17) Violated in 0 structures by 0.00 A. Peak 9620 from aliabs.peaks (0.59, 3.84, 58.15 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 132 + HA GLN 133 OK 98 98 100 100 3.6-4.0 9685/9666=95...(24) Violated in 0 structures by 0.00 A. Peak 9624 from aliabs.peaks (0.84, 1.48, 17.85 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - QB ALA 134 far 0 71 0 - 5.7-6.0 Violated in 20 structures by 1.85 A. Peak 9626 from aliabs.peaks (1.28, 1.54, 18.21 ppm; 3.52 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 132 - QB ALA 135 far 0 93 0 - 4.6-4.8 Violated in 20 structures by 1.13 A. Peak 9627 from aliabs.peaks (0.81, 1.54, 18.21 ppm; 2.69 A): 1 out of 4 assignments used, quality = 0.92: QG1 VAL 80 + QB ALA 135 OK 92 100 100 92 1.7-1.9 8765/8848=30...(23) QD1 LEU 79 - QB ALA 135 far 0 99 0 - 4.9-5.3 QD2 LEU 126 - QB ALA 135 far 0 100 0 - 9.1-9.7 QG2 THR 74 - QB ALA 135 far 0 99 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 9628 from aliabs.peaks (0.60, 1.54, 18.21 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + QB ALA 135 OK 100 100 100 100 2.6-3.0 10421=53, 10004/10317=51...(22) Violated in 0 structures by 0.00 A. Peak 9632 from aliabs.peaks (0.62, 4.28, 54.31 ppm; 5.82 A increased from 5.48 A): 1 out of 4 assignments used, quality = 0.62: QD1 LEU 132 + HA ALA 135 OK 62 62 100 100 5.3-5.7 9628/2.1=96, 9631/2.8=90...(13) QG1 VAL 71 - HA LEU 95 far 0 71 0 - 7.3-7.7 QD1 LEU 66 - HA LEU 95 far 0 89 0 - 8.0-8.6 QD2 LEU 79 - HA ALA 135 far 0 61 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9637 from aliabs.peaks (1.66, 1.48, 17.85 ppm; 3.38 A): 0 out of 3 assignments used, quality = 0.00: HG3 ARG 141 - QB ALA 134 far 0 83 0 - 7.2-9.6 HG13 ILE 136 - QB ALA 134 far 0 100 0 - 7.5-7.6 HG2 ARG 140 - QB ALA 134 far 0 99 0 - 7.7-8.2 Violated in 20 structures by 3.18 A. Peak 9638 from aliabs.peaks (2.13, 1.48, 17.85 ppm; 4.22 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.96: HB3 GLN 133 + QB ALA 134 OK 96 96 100 100 3.9-4.2 4.5/7723=61, 9649/2.1=57...(24) HB2 GLN 133 - QB ALA 134 far 0 97 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 9639 from aliabs.peaks (2.27, 1.48, 17.85 ppm; 4.49 A increased from 3.99 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLU 131 + QB ALA 134 OK 85 100 85 99 4.0-5.5 4455/4574=80...(8) HG3 PRO 129 - QB ALA 134 far 0 97 0 - 8.4-8.9 HG2 MET 113 - QB ALA 134 far 0 76 0 - 9.2-11.3 HG3 GLU 81 - QB ALA 134 far 0 85 0 - 9.3-9.7 HG3 GLU 142 - QB ALA 134 far 0 100 0 - 9.8-12.2 HB3 MET 113 - QB ALA 134 far 0 100 0 - 9.8-11.9 Violated in 3 structures by 0.16 A. Peak 9640 from aliabs.peaks (2.43, 1.48, 17.85 ppm; 3.60 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 131 - QB ALA 134 poor 16 78 20 - 3.4-5.1 HG3 GLN 133 - QB ALA 134 far 0 92 0 - 4.6-6.2 HG2 GLN 133 - QB ALA 134 far 0 93 0 - 5.2-6.0 Violated in 16 structures by 0.70 A. Peak 9641 from aliabs.peaks (2.76, 1.48, 17.85 ppm; 4.53 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 137 + QB ALA 134 OK 100 100 100 100 4.3-4.4 4573/2.1=94, 9707=80...(13) HG3 MET 113 - QB ALA 134 far 0 95 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 9643 from aliabs.peaks (1.76, 1.54, 18.21 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: HB ILE 83 + QB ALA 135 OK 100 100 100 100 1.8-1.9 2.1/10319=84...(21) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 6.2-6.4 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 9644 from aliabs.peaks (1.92, 1.54, 18.21 ppm; 4.06 A increased from 3.61 A): 2 out of 7 assignments used, quality = 0.97: HG13 ILE 83 + QB ALA 135 OK 96 96 100 100 3.8-4.2 2.1/10317=91...(21) HB ILE 136 + QB ALA 135 OK 22 87 25 100 4.6-4.7 2.5/9689=80...(19) HB3 LEU 132 - QB ALA 135 far 0 81 0 - 5.1-5.3 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 7.9-8.7 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 8.1-8.4 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.4-9.0 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 9645 from aliabs.peaks (2.80, 1.54, 18.21 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.94: HB3 ASN 84 + QB ALA 135 OK 94 95 100 100 2.9-4.3 3.5/8848=75, 3.5/8845=71...(13) HB2 ASN 139 - QB ALA 135 far 0 78 0 - 5.5-5.8 HB3 ASN 139 - QB ALA 135 far 0 100 0 - 6.5-6.9 HB2 ASN 130 - QB ALA 135 far 0 89 0 - 8.2-8.9 HB2 ASN 128 - QB ALA 135 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9646 from aliabs.peaks (3.14, 1.54, 18.21 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.98: HA VAL 80 + QB ALA 135 OK 98 99 100 100 2.6-2.8 3.2/9627=67...(20) HD2 ARG 109 - QB ALA 135 far 0 65 0 - 5.1-6.0 HA LEU 79 - QB ALA 135 far 0 100 0 - 6.3-6.6 HB3 PHE 106 - QB ALA 135 far 0 89 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 9648 from aliabs.peaks (2.42, 4.21, 54.28 ppm; 5.80 A increased from 4.64 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 133 + HA ALA 134 OK 100 100 100 100 3.6-5.9 4566/2.8=98, 2.9/9649=86...(21) HG2 GLN 133 + HA ALA 134 OK 100 100 100 100 4.8-5.8 2.9/9649=86, ~4566=79...(22) Violated in 0 structures by 0.00 A. Peak 9649 from aliabs.peaks (2.15, 4.21, 54.28 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HA ALA 134 OK 99 99 100 100 4.0-4.4 9638/2.1=78, 7717/2.8=53...(21) HB2 GLN 133 + HA ALA 134 OK 40 99 40 100 5.5-5.6 ~9638=67, ~9638=66...(23) Violated in 0 structures by 0.00 A. Peak 9650 from aliabs.peaks (1.18, 4.21, 54.28 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9651 from aliabs.peaks (0.85, 4.21, 54.28 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - HA ALA 134 far 0 98 0 - 6.3-6.5 Violated in 20 structures by 2.00 A. Peak 9653 from aliabs.peaks (3.83, 1.54, 18.21 ppm; 5.05 A increased from 4.25 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 133 + QB ALA 135 OK 99 99 100 100 4.7-4.9 9666/9689=89...(15) HB2 SER 127 - QB ALA 135 far 0 97 0 - 5.9-6.3 HA THR 110 - QB ALA 135 far 0 89 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 9654 from aliabs.peaks (3.69, 1.54, 18.21 ppm; 4.08 A increased from 3.84 A): 2 out of 2 assignments used, quality = 0.99: HA ILE 136 + QB ALA 135 OK 90 90 100 100 3.7-3.9 9693=85, 2.9/7745=80...(19) HA ILE 83 + QB ALA 135 OK 89 89 100 100 4.1-4.3 3.2/10319=82...(18) Violated in 0 structures by 0.00 A. Peak 9655 from aliabs.peaks (2.14, 1.54, 18.21 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLN 133 - QB ALA 135 far 0 100 0 - 6.1-6.2 HB2 GLN 133 - QB ALA 135 far 0 100 0 - 6.3-6.5 HG2 GLU 81 - QB ALA 135 far 0 98 0 - 7.3-7.7 HB VAL 73 - QB ALA 135 far 0 76 0 - 10.0-10.3 Violated in 20 structures by 1.41 A. Peak 9666 from aliabs.peaks (3.84, 0.78, 13.00 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 133 + QD1 ILE 136 OK 100 100 100 100 1.8-1.9 9618=72, 4528/2.5=49...(22) HA THR 110 - QD1 ILE 136 far 0 76 0 - 5.6-6.5 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 7.2-7.8 HD2 PRO 118 - QD1 ILE 136 far 0 92 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 9667 from aliabs.peaks (4.09, 0.78, 13.00 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 132 + QD1 ILE 136 OK 93 93 100 100 3.2-3.5 4511/9685=73...(14) HB THR 110 - QD1 ILE 136 far 0 90 0 - 7.5-8.8 HD3 PRO 118 - QD1 ILE 136 far 0 100 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 9668 from aliabs.peaks (3.33, 0.78, 13.00 ppm; 4.40 A increased from 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 136 OK 100 100 100 100 2.3-4.3 1.8/9669=94, 9275=55...(28) HB2 TRP 88 - QD1 ILE 136 far 0 97 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9669 from aliabs.peaks (3.09, 0.78, 13.00 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.64: HD2 ARG 109 + QD1 ILE 136 OK 64 65 100 98 2.5-3.5 1.8/9668=51...(25) HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 7.6-8.1 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 7.8-9.5 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.7-9.1 HA ALA 105 - QD1 ILE 136 far 0 85 0 - 9.2-10.0 HB3 TRP 88 - QD1 ILE 136 far 0 95 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 9670 from aliabs.peaks (2.73, 0.78, 13.00 ppm; 5.34 A increased from 4.75 A): 2 out of 6 assignments used, quality = 0.98: HG3 MET 113 + QD1 ILE 136 OK 91 96 95 100 3.9-6.0 3.3/10341=98...(15) HB3 ASP 137 + QD1 ILE 136 OK 78 78 100 100 5.0-5.9 3.8/7765=82...(19) HB2 ASN 84 - QD1 ILE 136 far 0 96 0 - 7.2-8.1 HB3 GLU 120 - QD1 ILE 136 far 0 97 0 - 9.1-10.4 HB3 CYS 121 - QD1 ILE 136 far 0 65 0 - 9.2-11.9 HE2 LYS 114 - QD1 ILE 136 far 0 65 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 9671 from aliabs.peaks (2.42, 0.78, 13.00 ppm; 4.30 A increased from 4.04 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.8-4.2 10306=98, 4.0/9666=66...(18) HG2 GLN 133 - QD1 ILE 136 far 0 100 0 - 5.0-5.2 HB3 PRO 118 - QD1 ILE 136 far 0 99 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 9672 from aliabs.peaks (2.17, 0.78, 13.00 ppm; 4.09 A increased from 3.85 A): 2 out of 5 assignments used, quality = 0.85: HB3 GLN 133 + QD1 ILE 136 OK 63 63 100 100 4.3-4.5 3.0/9666=77...(27) HB2 GLN 133 + QD1 ILE 136 OK 60 60 100 100 3.9-4.1 3.0/9666=77...(27) HB2 MET 113 - QD1 ILE 136 far 0 83 0 - 4.8-5.9 HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 9.0-9.4 HB3 LYS 86 - QD1 ILE 136 far 0 93 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 9673 from aliabs.peaks (2.40, 1.67, 28.66 ppm; 4.77 A): 4 out of 13 assignments used, quality = 0.95: HG3 GLN 47 + HD2 LYS 48 OK 64 66 100 98 2.0-3.9 10305/3.0=62...(18) HG3 GLN 47 + HD3 LYS 48 OK 60 62 100 98 1.9-5.2 10305/3.0=62...(18) HG2 GLN 47 + HD2 LYS 48 OK 58 66 90 98 2.7-5.4 ~10305=56, ~9822=48...(19) HG2 GLN 47 + HD3 LYS 48 OK 21 62 35 98 3.3-6.7 ~10305=56, ~9822=48...(19) HG3 GLN 133 - HG13 ILE 136 far 13 85 15 - 5.3-6.5 HG2 MET 46 - HD2 LYS 48 far 0 95 0 - 6.3-8.8 HG2 MET 46 - HD3 LYS 48 far 0 92 0 - 6.6-7.9 HG2 GLN 133 - HG13 ILE 136 far 0 83 0 - 7.0-7.7 QE MET 46 - HD2 LYS 48 far 0 73 0 - 7.4-9.8 QE MET 46 - HD3 LYS 48 far 0 69 0 - 7.8-8.8 HB3 PRO 118 - HD3 LYS 48 far 0 82 0 - 8.6-11.5 HB ILE 91 - HD3 LYS 93 far 0 94 0 - 9.2-9.5 HB3 PRO 118 - HD2 LYS 48 far 0 86 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 9676 from aliabs.peaks (2.71, 0.89, 16.73 ppm; 4.66 A increased from 4.39 A): 1 out of 7 assignments used, quality = 0.89: HB2 ASP 137 + QG2 ILE 136 OK 89 93 95 100 4.4-5.5 3.0/9679=84...(18) HB3 TYR 115 - QG2 ILE 56 far 0 45 0 - 6.3-7.1 HB3 ASP 13 - QG2 ILE 101 far 0 62 0 - 7.9-12.9 HB2 PHE 43 - QG2 ILE 56 far 0 39 0 - 8.9-9.7 HB3 ASP 13 - QG2 ILE 56 far 0 54 0 - 9.0-13.0 HB2 ASN 84 - QG2 ILE 136 far 0 92 0 - 9.1-10.0 HB3 TYR 70 - QG2 ILE 56 far 0 45 0 - 9.4-10.7 Violated in 1 structures by 0.04 A. Peak 9677 from aliabs.peaks (2.14, 0.89, 16.73 ppm; 4.39 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 111 - QG2 ILE 56 far 0 54 0 - 5.2-7.1 HB2 GLN 133 - QG2 ILE 136 far 0 100 0 - 5.8-6.3 HB3 GLN 133 - QG2 ILE 136 far 0 100 0 - 6.3-6.5 HB VAL 53 - QG2 ILE 56 far 0 56 0 - 6.4-7.5 HG2 GLN 111 - QG2 ILE 101 far 0 62 0 - 6.8-7.5 HG LEU 29 - QG2 ILE 56 far 0 48 0 - 6.8-7.4 HG2 GLN 111 - QG2 ILE 136 far 0 96 0 - 9.4-11.5 Violated in 20 structures by 0.35 A. Peak 9679 from aliabs.peaks (4.46, 0.89, 16.73 ppm; 3.50 A): 2 out of 7 assignments used, quality = 0.99: HA ASP 137 + QG2 ILE 136 OK 97 97 100 100 3.3-3.6 9705=81, 2.9/7762=56...(31) HA SER 103 + QG2 ILE 101 OK 47 66 80 90 3.8-4.9 3.6/9193=41...(16) HA ILE 58 - QG2 ILE 56 poor 15 35 95 47 3.3-4.1 4.1/10135=16, 8270=11...(7) HA ILE 58 - QG2 ILE 101 far 0 40 0 - 7.1-8.1 HA ASN 84 - QG2 ILE 136 far 0 65 0 - 7.4-8.0 HB THR 18 - QG2 ILE 56 far 0 35 0 - 8.8-12.9 HA SER 103 - QG2 ILE 136 far 0 99 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 9681 from aliabs.peaks (0.60, 3.71, 64.37 ppm; 5.00 A increased from 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HA ILE 136 OK 100 100 100 100 4.8-5.0 9685/4597=93, 9582=85...(16) Violated in 0 structures by 0.00 A. Peak 9682 from aliabs.peaks (0.60, 1.93, 37.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HB ILE 136 OK 100 100 100 100 4.4-4.5 9684/2.9=100...(24) Violated in 0 structures by 0.00 A. Peak 9683 from aliabs.peaks (0.60, 0.89, 16.73 ppm; 4.10 A increased from 3.45 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 132 + QG2 ILE 136 OK 100 100 100 100 4.4-4.7 9685/3.0=82...(23) QD1 LEU 66 + QG2 ILE 56 OK 61 61 100 100 3.6-4.5 2.1/9901=79...(20) QD1 LEU 66 - QG2 ILE 101 far 0 69 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9684 from aliabs.peaks (0.60, 1.67, 28.66 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG13 ILE 136 OK 100 100 100 100 3.1-3.4 10299=100, 9685/2.1=96...(25) Violated in 0 structures by 0.00 A. Peak 9685 from aliabs.peaks (0.59, 0.78, 13.00 ppm; 2.73 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.6-1.6 10420=55, 2.1/9688=48...(26) Violated in 0 structures by 0.00 A. Peak 9686 from aliabs.peaks (0.41, 0.78, 13.00 ppm; 3.28 A increased from 3.09 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 2.9-3.2 9595=97, 2.1/9685=79...(29) QG2 VAL 82 - QD1 ILE 136 far 0 57 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 9687 from aliabs.peaks (0.39, 0.89, 16.73 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 132 - QG2 ILE 136 far 0 76 0 - 5.5-5.9 Violated in 20 structures by 1.48 A. Peak 9688 from aliabs.peaks (1.37, 0.78, 13.00 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.9-2.3 2.1/9685=73, 2.1/9686=60...(23) HB2 ARG 109 - QD1 ILE 136 far 0 83 0 - 5.2-6.1 HB VAL 82 - QD1 ILE 136 far 0 78 0 - 7.0-7.3 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 9689 from aliabs.peaks (1.53, 0.78, 13.00 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 135 + QD1 ILE 136 OK 99 99 100 100 2.5-2.8 9628/9685=60...(22) HB3 LEU 79 - QD1 ILE 136 far 0 87 0 - 5.5-6.3 HG3 LYS 85 - QD1 ILE 136 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 9692 from aliabs.peaks (1.33, 3.71, 64.37 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 83 + HA ILE 136 OK 99 99 100 100 4.1-4.9 3.2/10658=75...(13) HG LEU 79 - HA ILE 136 far 0 85 0 - 7.2-7.8 HG2 LYS 85 - HA ILE 136 far 0 99 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9693 from aliabs.peaks (1.52, 3.71, 64.37 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 135 + HA ILE 136 OK 95 95 100 100 3.7-3.9 7745/2.9=83...(19) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9703 from aliabs.peaks (1.75, 4.47, 56.38 ppm; 4.33 A increased from 4.07 A): 1 out of 3 assignments used, quality = 0.90: HG3 ARG 140 + HA ASP 137 OK 90 90 100 100 2.0-4.3 10498=84, 1.8/9704=67...(16) HB3 ARG 144 - HA ASP 137 far 0 68 0 - 7.7-16.7 HB ILE 83 - HA ASP 137 far 0 92 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 9704 from aliabs.peaks (1.66, 4.47, 56.38 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.99: HG2 ARG 140 + HA ASP 137 OK 99 99 100 100 1.8-2.7 10372=74, 1.8/10498=71...(18) HG3 ARG 141 + HA ASP 137 OK 23 81 45 64 3.8-7.2 10468/4.9=30, 10372=21...(8) HG13 ILE 136 - HA ASP 137 far 0 100 0 - 6.5-6.6 HB2 ARG 145 - HA ASP 137 far 0 99 0 - 8.5-19.0 Violated in 0 structures by 0.00 A. Peak 9705 from aliabs.peaks (0.89, 4.47, 56.38 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 136 + HA ASP 137 OK 99 99 100 100 3.3-3.6 9679=97, 7762/2.9=60...(32) QG2 ILE 83 - HA ASP 137 far 0 81 0 - 5.8-6.0 QG2 VAL 80 - HA ASP 137 far 0 83 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9706 from aliabs.peaks (1.91, 2.76, 40.38 ppm; 5.32 A increased from 5.01 A): 3 out of 8 assignments used, quality = 0.96: HB ILE 136 + HB3 ASP 137 OK 81 81 100 100 4.2-5.3 4.6/7768=80, 2.1/9708=77...(19) HB2 ARG 140 + HB3 ASP 137 OK 71 95 75 100 5.1-7.1 4712/3.0=80, ~4650=52...(19) HB3 ARG 141 + HB3 ASP 137 OK 21 68 40 77 5.1-6.3 9717/10470=29...(8) HB3 LYS 24 - HB3 ASP 16 poor 8 41 20 - 4.6-17.7 HB3 ARG 140 - HB3 ASP 137 far 0 78 0 - 6.8-7.2 HB2 GLN 62 - HB3 ASP 16 far 0 40 0 - 6.9-14.4 HG3 PRO 12 - HB3 ASP 16 far 0 48 0 - 9.0-14.3 HB3 LEU 132 - HB3 ASP 137 far 0 73 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 9707 from aliabs.peaks (1.50, 2.76, 40.38 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 134 + HB3 ASP 137 OK 90 90 100 100 4.3-4.4 2.1/4573=95, 9641=85...(13) HG3 PRO 57 - HB3 ASP 16 far 0 36 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 9708 from aliabs.peaks (0.89, 2.76, 40.38 ppm; 5.44 A increased from 5.12 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 136 + HB3 ASP 137 OK 100 100 100 100 4.6-5.4 7762/7768=96...(19) QG2 ILE 56 - HB3 ASP 16 far 3 51 5 - 5.8-11.4 QG2 ILE 83 - HB3 ASP 137 far 0 71 0 - 6.2-6.5 QG2 VAL 80 - HB3 ASP 137 far 0 90 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 9709 from aliabs.peaks (1.90, 2.69, 40.38 ppm; 6.45 A increased from 5.16 A): 3 out of 3 assignments used, quality = 0.99: HB3 ARG 140 + HB2 ASP 137 OK 97 97 100 100 6.4-6.7 ~4712=85, ~4712=85...(17) HB2 ARG 140 + HB2 ASP 137 OK 73 73 100 100 4.8-6.8 ~10498=70, ~4650=69...(19) HB3 ARG 141 + HB2 ASP 137 OK 39 92 45 93 4.7-7.3 9717/9716=67...(9) Violated in 0 structures by 0.00 A. Peak 9710 from aliabs.peaks (1.47, 2.69, 40.38 ppm; 5.10 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.92: QB ALA 134 + HB2 ASP 137 OK 92 92 100 100 4.8-5.0 2.1/4651=99, ~4573=81...(11) Violated in 0 structures by 0.00 A. Peak 9711 from aliabs.peaks (0.88, 2.69, 40.38 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.90: QG2 ILE 136 + HB2 ASP 137 OK 90 90 100 100 4.4-5.5 9705/4645=86...(18) QG2 ILE 83 - HB2 ASP 137 far 0 95 0 - 6.3-7.0 QG2 VAL 80 - HB2 ASP 137 far 0 63 0 - 8.8-9.8 Violated in 1 structures by 0.02 A. Peak 9713 from aliabs.peaks (3.23, 4.47, 56.38 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.89: HD3 ARG 140 + HA ASP 137 OK 77 97 80 99 2.6-5.2 10499=51, 2.9/10498=49...(15) HD2 ARG 140 + HA ASP 137 OK 53 97 55 99 2.4-5.1 2.9/10498=49, 10499=48...(15) HD2 ARG 141 - HA ASP 137 far 11 71 15 - 3.9-7.0 HD3 ARG 141 - HA ASP 137 far 0 81 0 - 4.6-7.7 Violated in 9 structures by 0.04 A. Peak 9715 from aliabs.peaks (3.19, 4.27, 60.21 ppm; 4.39 A increased from 4.13 A): 2 out of 6 assignments used, quality = 0.96: HD2 ARG 141 + HA SER 138 OK 92 93 100 98 2.8-4.3 3.5/9717=68...(10) HD3 ARG 141 + HA SER 138 OK 51 87 60 99 2.0-5.5 3.5/9717=68...(11) HD2 ARG 140 - HA SER 138 far 0 63 0 - 6.3-8.8 HD3 ARG 140 - HA SER 138 far 0 63 0 - 7.0-8.9 HD3 ARG 144 - HA SER 138 far 0 100 0 - 7.4-16.3 HD2 ARG 144 - HA SER 138 far 0 100 0 - 8.0-16.6 Violated in 0 structures by 0.00 A. Peak 9716 from aliabs.peaks (2.68, 4.27, 60.21 ppm; 5.83 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.96: HB2 ASP 137 + HA SER 138 OK 96 96 100 100 4.0-5.6 1.8/10470=99...(12) Violated in 0 structures by 0.00 A. Peak 9717 from aliabs.peaks (1.89, 4.27, 60.21 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 141 + HA SER 138 OK 97 99 100 98 2.6-3.1 1.8/10469=50...(15) HB3 ARG 140 - HA SER 138 far 0 100 0 - 6.9-7.3 HB2 ARG 144 - HA SER 138 far 0 78 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 9718 from aliabs.peaks (1.61, 4.27, 60.21 ppm; 5.54 A increased from 4.67 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 141 + HA SER 138 OK 99 99 100 100 4.9-5.3 2.8/9717=98...(12) HG3 ARG 144 - HA SER 138 far 0 100 0 - 8.1-15.0 HG2 ARG 144 - HA SER 138 far 0 97 0 - 8.2-15.2 Violated in 0 structures by 0.00 A. Peak 9719 from aliabs.peaks (2.77, 4.00, 62.89 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.96: HB3 ASP 137 + HB3 SER 138 OK 96 96 100 99 4.3-5.0 7779/4.0=72...(12) HB3 ASN 84 - HB2 SER 138 far 8 76 10 - 5.1-7.2 HB3 ASN 84 - HB3 SER 138 far 8 76 10 - 4.7-6.8 HB3 ASP 137 - HB2 SER 138 far 0 97 0 - 5.6-6.5 HG3 GLN 111 - HB2 SER 103 far 0 39 0 - 7.1-9.9 Violated in 1 structures by 0.01 A. Peak 9720 from aliabs.peaks (2.66, 4.00, 62.89 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.82: HB2 ASP 137 + HB2 SER 138 OK 57 57 100 100 6.0-7.2 ~9719=95, ~9719=92...(8) HB2 ASP 137 + HB3 SER 138 OK 57 57 100 100 4.8-5.9 1.8/9719=100...(11) Violated in 0 structures by 0.00 A. Peak 9721 from aliabs.peaks (1.51, 4.00, 62.89 ppm; 4.50 A increased from 3.79 A): 2 out of 8 assignments used, quality = 0.76: QB ALA 135 + HB3 SER 138 OK 60 63 100 96 4.2-4.6 2.1/4584=47, ~4585=29...(12) QB ALA 134 + HB3 SER 138 OK 40 65 100 62 4.6-5.1 9707/9719=37...(3) QB ALA 135 - HB2 SER 138 far 3 63 5 - 4.9-5.6 HG13 ILE 101 - HB3 SER 100 far 0 60 0 - 5.3-6.3 QB ALA 134 - HB2 SER 138 far 0 65 0 - 6.0-6.5 HG13 ILE 101 - HB2 SER 103 far 0 36 0 - 8.3-8.8 HG3 LYS 85 - HB2 SER 138 far 0 85 0 - 9.8-10.9 HG3 LYS 85 - HB3 SER 138 far 0 85 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9722 from aliabs.peaks (1.89, 4.00, 62.89 ppm; 5.44 A increased from 5.12 A): 2 out of 12 assignments used, quality = 1.00: HB3 ARG 141 + HB2 SER 138 OK 100 100 100 100 4.7-5.3 9717/3.0=94, ~10469=60...(14) HB3 ARG 141 + HB3 SER 138 OK 100 100 100 100 5.1-5.9 9717/3.0=94, ~10469=60...(14) HB ILE 101 - HB2 SER 103 far 6 41 15 - 6.0-6.7 HB ILE 101 - HB3 SER 100 far 0 68 0 - 6.2-6.9 HB2 MET 59 - HB2 SER 103 far 0 33 0 - 6.8-10.2 HB3 ARG 89 - HB3 SER 100 far 0 73 0 - 7.0-9.0 HB3 ARG 140 - HB3 SER 138 far 0 100 0 - 8.4-8.9 HB3 ARG 140 - HB2 SER 138 far 0 100 0 - 8.6-9.1 HB2 ARG 144 - HB2 SER 103 far 0 35 0 - 8.8-19.4 HB3 LYS 93 - HB3 SER 100 far 0 77 0 - 9.4-11.4 HB3 LYS 85 - HB2 SER 138 far 0 71 0 - 9.5-11.1 HB2 ARG 144 - HB2 SER 138 far 0 85 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 9723 from aliabs.peaks (0.87, 4.00, 62.89 ppm; 4.48 A increased from 4.22 A): 3 out of 15 assignments used, quality = 0.89: QG2 ILE 83 + HB3 SER 138 OK 80 98 95 86 4.3-5.1 10017/9721=46...(8) QG2 ILE 101 + HB2 SER 103 OK 27 36 100 76 3.9-4.5 10604/4.6=49...(10) QG2 ILE 83 + HB2 SER 138 OK 26 98 35 76 4.9-5.7 10363/10486=33...(6) QD1 ILE 101 - HB3 SER 100 far 9 57 15 - 4.7-6.3 QG2 ILE 136 - HB3 SER 138 far 0 83 0 - 6.1-6.5 QG2 ILE 101 - HB3 SER 100 far 0 60 0 - 6.6-7.1 QD1 ILE 101 - HB2 SER 103 far 0 34 0 - 6.7-7.5 QG2 ILE 136 - HB2 SER 138 far 0 83 0 - 6.8-7.4 QD1 LEU 97 - HB2 SER 103 far 0 33 0 - 7.5-8.6 QD1 LEU 97 - HB3 SER 100 far 0 55 0 - 7.6-9.9 QD2 LEU 97 - HB3 SER 100 far 0 51 0 - 8.2-10.4 QG2 ILE 136 - HB2 SER 103 far 0 34 0 - 8.5-9.6 QG2 ILE 83 - HB2 SER 103 far 0 45 0 - 9.3-10.0 QD1 LEU 64 - HB2 SER 103 far 0 46 0 - 9.5-10.6 QD2 LEU 97 - HB2 SER 103 far 0 30 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 9729 from aliabs.peaks (0.86, 2.83, 39.01 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.98: QG2 ILE 83 + HB2 ASN 139 OK 98 99 100 99 3.2-3.5 10026=76, 9733/3.5=53...(11) HB3 LEU 42 - HB2 ASP 40 far 0 76 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 9740 from aliabs.peaks (1.56, 2.83, 39.01 ppm; 5.72 A): 4 out of 8 assignments used, quality = 0.95: QB ALA 135 + HB2 ASN 139 OK 83 83 100 100 5.5-5.8 9998/9729=84...(8) HG3 LYS 36 + HB2 ASP 40 OK 38 52 85 87 4.2-6.5 3.0/10283=77...(6) HG3 ARG 55 + HB3 ASN 54 OK 35 66 85 62 4.0-6.6 10617/4.5=34...(4) HG2 ARG 55 + HB3 ASN 54 OK 27 66 65 62 3.5-7.1 10617/4.5=35...(4) HG2 ARG 109 - HB2 ASN 139 far 10 100 10 - 6.2-7.5 HG3 ARG 109 - HB2 ASN 139 lone 1 83 95 1 4.6-7.2 HB2 LEU 66 - HB2 ASP 40 far 0 56 0 - 9.2-9.7 HG2 ARG 145 - HB2 ASN 139 far 0 99 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 9741 from aliabs.peaks (1.76, 2.83, 39.01 ppm; 5.28 A): 1 out of 7 assignments used, quality = 0.87: HG3 ARG 140 + HB2 ASN 139 OK 87 87 100 100 3.7-5.0 1.8/10365=79...(10) HD2 LYS 36 - HB2 ASP 40 poor 10 50 20 - 4.4-7.2 HB3 ARG 55 - HB3 ASN 54 poor 9 40 75 31 4.7-6.6 ~9860=14, 3.0/9740=12 HB3 ARG 144 - HB2 ASN 139 far 3 63 5 - 5.2-15.5 HB ILE 83 - HB2 ASN 139 far 0 95 0 - 6.1-6.5 HG LEU 39 - HB2 ASP 40 far 0 71 0 - 6.2-6.6 HB3 ARG 35 - HB2 ASP 40 far 0 78 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 9742 from aliabs.peaks (1.92, 2.83, 39.01 ppm; 5.24 A increased from 4.93 A): 4 out of 8 assignments used, quality = 1.00: HB2 ARG 140 + HB2 ASN 139 OK 99 99 100 100 4.4-5.2 7824/4.6=78...(15) HB ILE 136 + HB2 ASN 139 OK 92 92 100 100 5.6-5.8 3.0/4687=78...(17) HB3 PRO 52 + HB3 ASN 54 OK 36 53 90 76 4.5-6.3 ~11659=43, 10447/1.8=31...(8) HG2 PRO 52 + HB3 ASN 54 OK 31 51 75 81 4.7-7.6 ~11659=48, ~10436=33...(7) HB3 ARG 140 - HB2 ASN 139 poor 13 63 20 - 5.8-5.9 HB2 LYS 86 - HB2 ASN 139 far 0 100 0 - 6.9-8.8 HG13 ILE 83 - HB2 ASN 139 far 0 98 0 - 7.0-7.7 HB3 GLN 111 - HB3 ASN 54 far 0 45 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 9754 from aliabs.peaks (4.25, 3.96, 45.14 ppm; 5.02 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 142 + HA3 GLY 143 OK 99 100 100 100 4.4-4.9 7865/3.0=89, 10375=50...(9) HA ARG 141 - HA3 GLY 143 far 5 90 5 - 4.9-7.6 HA SER 138 - HA3 GLY 143 far 0 93 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 9755 from aliabs.peaks (1.88, 3.96, 45.14 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 144 + HA3 GLY 143 OK 100 100 100 100 5.5-6.6 7878/3.5=100...(11) HB3 ARG 141 - HA3 GLY 143 far 10 96 10 - 7.2-8.9 HB3 ARG 140 - HA3 GLY 143 lone 1 90 30 3 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 9756 from aliabs.peaks (1.61, 3.96, 45.14 ppm; 6.09 A): 2 out of 3 assignments used, quality = 1.00: HG2 ARG 144 + HA3 GLY 143 OK 95 96 100 100 4.2-6.7 3.9/10519=76...(10) HG3 ARG 144 + HA3 GLY 143 OK 95 100 95 100 4.0-6.7 3.9/10519=76...(10) HG2 ARG 141 - HA3 GLY 143 far 5 99 5 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 9757 from aliabs.peaks (6.94, 4.58, 55.86 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: * HD2 HIS 10 + HA HIS 10 OK 98 100 100 98 2.1-3.9 4.6=81, 9758/3.0=72, 4.0/9=68 Violated in 0 structures by 0.00 A. Peak 9758 from aliabs.peaks (6.95, 3.04, 30.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.88: HD2 HIS 10 + HB2 HIS 10 OK 88 100 100 88 2.7-3.7 4.0=77, 9757/3.0=47 Violated in 1 structures by 0.00 A. Peak 9759 from aliabs.peaks (6.95, 3.08, 30.34 ppm; 4.07 A increased from 3.83 A): 1 out of 1 assignment used, quality = 0.99: HD2 HIS 10 + HB3 HIS 10 OK 99 99 100 100 3.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 9760 from aliabs.peaks (3.75, 4.67, 52.83 ppm; 4.73 A): 0 out of 2 assignments used, quality = 0.00: HA2 GLY 15 - HA MET 11 far 0 97 0 - 8.5-13.2 HA3 GLY 15 - HA MET 11 far 0 100 0 - 9.8-13.1 Violated in 20 structures by 5.03 A. Peak 9762 from aliabs.peaks (3.02, 2.00, 16.84 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 10 - QE MET 11 far 3 65 5 - 5.0-7.9 HB3 ASP 65 - QE MET 59 far 0 36 0 - 6.7-9.2 Violated in 20 structures by 1.63 A. Peak 9763 from aliabs.peaks (2.71, 2.00, 16.84 ppm; 3.99 A increased from 3.75 A): 1 out of 5 assignments used, quality = 0.84: HB3 ASP 13 + QE MET 11 OK 84 99 100 85 2.5-4.0 1.8/8007=57...(6) HB3 ASP 16 - QE MET 11 far 0 57 0 - 6.0-11.8 HB3 TYR 115 - QE MET 59 far 0 40 0 - 7.5-10.7 HB3 TYR 70 - QE MET 59 far 0 51 0 - 9.4-11.5 HB3 ASP 13 - QE MET 59 far 0 58 0 - 9.8-14.7 Violated in 1 structures by 0.00 A. Peak 9764 from aliabs.peaks (2.91, 2.00, 16.84 ppm; 4.45 A increased from 3.96 A): 2 out of 5 assignments used, quality = 0.92: HE3 LYS 61 + QE MET 11 OK 79 100 95 83 1.9-5.4 10879/43=49...(8) HE2 LYS 61 + QE MET 11 OK 63 99 95 67 2.1-5.4 4.8/44=21, 9858/10590=20...(8) HB3 HIS 14 - QE MET 11 far 9 95 10 - 4.0-7.2 HE2 LYS 61 - QE MET 59 far 0 59 0 - 7.9-12.0 HE3 LYS 61 - QE MET 59 far 0 61 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 9769 from aliabs.peaks (7.30, 1.76, 31.89 ppm; 5.65 A): 1 out of 1 assignment used, quality = 0.97: HZ2 TRP 17 + HB2 PRO 12 OK 97 97 100 100 2.3-4.6 9771/1.8=88...(13) Violated in 0 structures by 0.00 A. Peak 9771 from aliabs.peaks (7.30, 2.24, 31.89 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.92: HZ2 TRP 17 + HB3 PRO 12 OK 92 92 100 100 2.0-4.9 11048/1.8=79...(13) Violated in 0 structures by 0.00 A. Peak 9772 from aliabs.peaks (3.60, 4.53, 53.36 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 61 + HA ASP 13 OK 99 99 100 100 2.1-4.5 3.0/8005=76, 9854=72...(14) HD2 PRO 12 - HA ASP 13 far 5 90 5 - 4.8-6.1 Violated in 1 structures by 0.00 A. Peak 9773 from aliabs.peaks (1.59, 4.53, 53.36 ppm; 4.71 A increased from 4.19 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 61 + HA ASP 13 OK 97 97 100 100 2.0-5.2 3.6/8005=72, 3.6/8006=67...(16) HD3 LYS 61 + HA ASP 13 OK 93 98 95 100 2.5-5.6 3.6/8005=72, 3.6/8006=67...(16) Violated in 0 structures by 0.00 A. Peak 9774 from aliabs.peaks (1.25, 4.53, 53.36 ppm; 4.79 A increased from 4.51 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 61 + HA ASP 13 OK 100 100 100 100 1.9-5.3 3.0/8005=84, 3.0/8006=78...(16) HG3 LYS 61 + HA ASP 13 OK 91 96 95 100 2.4-5.5 3.0/8005=84, 3.0/8006=78...(16) HG13 ILE 58 - HA ASP 13 far 5 100 5 - 5.3-9.7 HG12 ILE 58 - HA ASP 13 far 0 98 0 - 6.9-10.9 HG12 ILE 101 - HA ASP 13 far 0 87 0 - 8.6-11.2 QG2 THR 102 - HA ASP 13 far 0 85 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 9775 from aliabs.peaks (2.29, 4.63, 54.27 ppm; 4.87 A): 3 out of 6 assignments used, quality = 0.94: HG3 GLU 120 + HA ARG 124 OK 71 100 90 79 4.3-5.8 9494/10342=35...(11) HG2 GLU 90 + HA LEU 87 OK 62 63 100 98 3.5-4.3 ~10973=57, 4.6/11690=49...(16) HG2 GLU 120 + HA ARG 124 OK 50 99 70 72 5.0-7.1 9494/10342=30, ~4854=20...(11) HG3 GLU 142 - HA ASN 139 poor 12 39 30 - 2.5-6.1 HG3 GLU 81 - HA LEU 87 far 0 79 0 - 9.2-10.1 HG3 GLU 75 - HA LEU 87 far 0 79 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 9776 from aliabs.peaks (4.04, 1.86, 29.45 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.70: HA GLN 25 + HB3 GLU 28 OK 70 81 100 87 2.9-4.5 8052/1.8=56...(5) HA LYS 24 - HB3 GLU 28 poor 19 90 35 59 4.7-6.9 8053/3.0=30, 8052/1.8=20...(4) HA LEU 26 - HB3 GLU 28 far 0 68 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 9777 from aliabs.peaks (4.04, 2.16, 26.52 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.88: HA LEU 26 + HG LEU 29 OK 88 89 100 100 1.9-2.4 8060/2.1=82, 10917=57...(18) HA GLN 25 - HG LEU 29 far 10 96 10 - 4.9-5.8 HA LYS 24 - HG LEU 29 far 0 99 0 - 7.1-7.7 HA VAL 63 - HG LEU 29 far 0 76 0 - 9.4-9.9 HA LYS 34 - HG LEU 29 far 0 60 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 9778 from aliabs.peaks (2.37, 0.98, 25.10 ppm; 4.97 A increased from 4.19 A): 2 out of 5 assignments used, quality = 0.78: HG3 GLN 25 + QD1 LEU 29 OK 57 60 95 100 4.4-6.0 ~8073=49, ~10532=46...(21) HG2 GLN 25 + QD1 LEU 29 OK 50 100 50 100 4.9-6.2 10532/2.1=57, ~8066=49...(21) HG3 MET 59 - QD1 LEU 29 far 0 60 0 - 8.1-11.3 HG3 GLU 37 - QD1 LEU 29 far 0 97 0 - 8.5-10.5 HG2 MET 59 - QD1 LEU 29 far 0 68 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 9779 from aliabs.peaks (1.81, 0.98, 25.10 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.94: HB3 MET 68 + QD1 LEU 29 OK 94 98 100 95 3.4-4.1 11481/8065=43...(10) HB3 LEU 72 - QD1 LEU 29 far 0 100 0 - 7.9-8.7 HD3 LYS 36 - QD1 LEU 29 far 0 99 0 - 8.0-9.4 HG2 PRO 57 - QD1 LEU 29 far 0 93 0 - 8.2-9.0 HB2 LYS 24 - QD1 LEU 29 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 9781 from aliabs.peaks (2.44, 4.64, 52.22 ppm; 5.79 A increased from 5.15 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 33 + HA ASP 32 OK 100 100 100 100 5.5-5.6 3.0/423=100, 3.0/425=100...(11) HG3 GLU 28 - HA ASP 32 far 0 85 0 - 9.2-11.5 HG2 MET 68 - HA ASP 32 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 9782 from aliabs.peaks (2.09, 4.64, 52.22 ppm; 4.58 A increased from 3.85 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 33 + HA ASP 32 OK 100 100 100 100 4.4-4.5 2.3/423=97, 2.3/425=96...(13) HG2 PRO 33 + HA ASP 32 OK 97 97 100 100 4.3-4.6 2.3/423=97, 2.3/425=96...(12) HA ARG 35 - HA ASP 32 far 0 85 0 - 6.8-7.6 HB3 LYS 36 - HA ASP 32 far 0 96 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 9783 from aliabs.peaks (2.03, 4.64, 52.22 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 33 + HA ASP 32 OK 100 100 100 100 4.8-4.9 3.0/423=94, 3.0/425=94...(12) HB3 LYS 34 - HA ASP 32 far 0 100 0 - 6.8-7.3 HB2 GLU 37 - HA ASP 32 far 0 99 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9784 from aliabs.peaks (2.07, 2.89, 42.22 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 35 + HB3 ASP 32 OK 100 100 100 100 4.4-6.2 ~10796=93, 3.0/11169=93...(11) HG3 PRO 33 + HB3 ASP 32 OK 83 83 100 100 5.3-6.7 ~423=93, ~425=93...(22) HB2 PRO 33 + HB3 ASP 32 OK 60 60 100 100 5.8-7.1 4.3/10819=87, ~423=86...(18) Violated in 0 structures by 0.00 A. Peak 9785 from aliabs.peaks (2.07, 2.69, 42.22 ppm; 5.24 A increased from 4.66 A): 3 out of 4 assignments used, quality = 1.00: HA ARG 35 + HB2 ASP 32 OK 100 100 100 100 4.6-5.4 2.8/10813=66...(11) HG3 PRO 33 + HB2 ASP 32 OK 68 90 75 100 5.1-6.6 ~423=66, ~425=66...(22) HG2 PRO 33 + HB2 ASP 32 OK 62 65 95 100 4.1-5.9 ~423=66, ~425=66...(23) HB3 LYS 36 - HB2 ASP 32 far 0 60 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 9786 from aliabs.peaks (2.69, 4.05, 51.07 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.5-3.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 9787 from aliabs.peaks (2.91, 4.05, 51.07 ppm; 6.39 A): 1 out of 1 assignment used, quality = 0.87: HB3 ASP 32 + HD2 PRO 33 OK 87 87 100 100 2.8-4.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 9788 from aliabs.peaks (2.69, 4.09, 51.07 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD3 PRO 33 OK 100 100 100 100 3.9-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9789 from aliabs.peaks (2.90, 4.09, 51.07 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.96: HB3 ASP 32 + HD3 PRO 33 OK 96 96 100 100 4.1-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 9790 from aliabs.peaks (1.82, 4.41, 64.61 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.95: HD3 LYS 36 + HA PRO 33 OK 95 100 100 95 2.0-4.8 6208/10787=63...(9) HD2 LYS 34 - HA PRO 33 far 0 60 0 - 5.8-6.4 HD3 LYS 34 - HA PRO 33 far 0 78 0 - 6.5-7.2 Violated in 1 structures by 0.00 A. Peak 9791 from aliabs.peaks (4.63, 4.41, 64.61 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.97: HA ASP 32 + HA PRO 33 OK 97 97 100 100 4.4-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 9792 from aliabs.peaks (1.49, 2.09, 27.24 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.97: HG2 LYS 34 + HG3 PRO 33 OK 89 89 100 100 4.0-4.6 ~10968=74, ~10995=69...(20) HG2 LYS 34 + HG2 PRO 33 OK 74 74 100 100 2.2-3.0 1.8/10968=81...(20) Violated in 0 structures by 0.00 A. Peak 9793 from aliabs.peaks (1.65, 2.09, 27.24 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.74: HG3 LYS 34 + HG2 PRO 33 OK 64 64 100 100 3.5-4.6 6167/6160=68, 10968=58...(22) HG3 LYS 34 + HG3 PRO 33 OK 27 78 35 100 5.1-6.1 10968/1.8=62...(20) Violated in 0 structures by 0.00 A. Peak 9794 from aliabs.peaks (6.97, 1.51, 25.32 ppm; 4.77 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - HG2 LYS 34 far 0 100 0 - 7.5-7.9 Violated in 20 structures by 2.99 A. Peak 9795 from aliabs.peaks (7.07, 1.51, 25.32 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.90: QE PHE 67 + HG2 LYS 34 OK 90 97 100 92 4.9-5.5 9796/2.9=71...(3) Violated in 2 structures by 0.00 A. Peak 9796 from aliabs.peaks (7.06, 1.96, 31.69 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.92: QE PHE 67 + HB2 LYS 34 OK 92 100 100 93 2.5-3.1 10804/6164=69...(5) QD TYR 70 - HB2 LYS 34 far 0 83 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 9797 from aliabs.peaks (6.97, 1.63, 25.32 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - HG3 LYS 34 far 0 99 0 - 6.7-7.6 Violated in 20 structures by 2.28 A. Peak 9798 from aliabs.peaks (7.10, 1.63, 25.32 ppm; 5.20 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 45 - HG3 LYS 48 poor 17 67 25 - 4.3-8.5 QD TYR 70 - HG3 LYS 34 far 0 89 0 - 9.3-12.0 Violated in 16 structures by 1.30 A. Peak 9799 from aliabs.peaks (2.38, 4.07, 57.19 ppm; 4.25 A): 3 out of 3 assignments used, quality = 0.89: HG3 GLN 25 + HA LEU 26 OK 66 72 95 97 3.2-5.1 227=29, 10844/8060=23...(24) HG2 GLN 25 + HA LEU 26 OK 44 77 60 96 3.9-5.6 1.8/227=29, 219=25...(23) HG3 GLU 37 + HA LYS 34 OK 43 100 45 95 1.9-5.5 1.8/10582=78...(6) Violated in 0 structures by 0.00 A. Peak 9800 from aliabs.peaks (7.08, 1.79, 28.26 ppm; 4.49 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 67 - HD3 LYS 34 far 0 81 0 - 5.1-6.5 QE PHE 67 - HD2 LYS 34 far 0 87 0 - 5.9-6.7 QD TYR 70 - HD3 LYS 34 far 0 96 0 - 9.7-13.3 Violated in 20 structures by 0.78 A. Peak 9801 from aliabs.peaks (7.09, 2.07, 58.34 ppm; 6.80 A increased from 6.27 A): 1 out of 2 assignments used, quality = 0.88: H MET 68 + HA ARG 35 OK 88 97 100 90 6.4-6.8 4.8/9778=76...(4) QD TYR 70 - HA ARG 35 far 0 98 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 9802 from aliabs.peaks (6.98, 2.07, 58.34 ppm; 5.90 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 38 + HA ARG 35 OK 99 99 100 100 3.6-4.2 6260/6252=83...(14) QE PHE 43 - HA ARG 35 far 0 100 0 - 7.6-8.2 HE21 GLN 25 - HA ARG 35 far 0 85 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 9803 from aliabs.peaks (6.84, 2.07, 58.34 ppm; 6.07 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 67 + HA ARG 35 OK 97 97 100 100 1.9-2.3 2.2/9776=97...(10) Violated in 0 structures by 0.00 A. Peak 9804 from aliabs.peaks (7.08, 3.86, 59.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.63: QE PHE 67 + HA LYS 36 OK 63 83 100 76 6.7-7.2 9776/4.9=47...(5) H MET 68 - HA LYS 36 far 0 76 0 - 9.3-9.8 Violated in 18 structures by 0.17 A. Peak 9805 from aliabs.peaks (6.66, 1.40, 25.32 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.78: QE TYR 27 + HG2 LYS 36 OK 78 78 100 100 2.8-5.1 2.2/10794=76...(24) Violated in 0 structures by 0.00 A. Peak 9806 from aliabs.peaks (6.64, 1.58, 25.32 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 9807 from aliabs.peaks (0.72, 2.26, 36.00 ppm; 3.74 A increased from 3.15 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + HG3 GLU 90 OK 98 99 100 99 2.5-3.9 3.1/10973=50...(27) QD1 LEU 87 + HG3 GLU 90 OK 94 99 95 99 3.3-4.4 3.2/10973=50...(29) QD2 LEU 87 - HG2 GLU 90 poor 18 71 25 - 3.7-4.5 QD1 LEU 87 - HG2 GLU 90 far 0 71 0 - 4.4-5.2 Violated in 0 structures by 0.00 A. Peak 9808 from aliabs.peaks (0.34, 2.26, 36.00 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HG3 GLU 90 OK 99 99 100 100 2.9-4.3 10077/3.0=56...(14) QD1 ILE 91 + HG2 GLU 90 OK 70 71 100 97 2.0-5.0 10077/3.0=56...(11) Violated in 0 structures by 0.00 A. Peak 9809 from aliabs.peaks (6.29, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 38 + HA PHE 38 OK 99 99 100 100 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 3 53 100 6 6.0-7.0 4765=2, 804/4007=2 Violated in 0 structures by 0.00 A. Peak 9810 from aliabs.peaks (7.06, 2.77, 39.24 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 67 + HB2 PHE 38 OK 100 100 100 100 2.1-3.8 2.2/8108=84, 8109/1.8=82...(9) QD TYR 70 - HB2 PHE 38 far 0 78 0 - 6.9-7.5 QE PHE 67 - HB3 ASP 40 far 0 80 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 9811 from aliabs.peaks (3.85, 0.03, 26.33 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 36 + QD1 LEU 39 OK 99 99 100 100 3.3-4.1 8104=97, 6253/6267=58...(22) HA LEU 66 + QD1 LEU 39 OK 51 92 55 100 5.3-5.8 8117/2.1=76, ~11496=52...(24) HA MET 68 - QD1 LEU 39 far 0 99 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 9812 from aliabs.peaks (7.03, 0.03, 26.33 ppm; 5.67 A increased from 5.34 A): 1 out of 2 assignments used, quality = 0.72: QE PHE 67 + QD1 LEU 39 OK 72 76 100 95 5.2-5.6 9776/8100=52...(8) HZ PHE 67 - QD1 LEU 39 far 0 83 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 9813 from aliabs.peaks (2.40, 4.16, 62.77 ppm; 4.98 A increased from 4.43 A): 2 out of 9 assignments used, quality = 0.89: HG3 GLN 47 + HB3 SER 44 OK 85 85 100 100 4.4-5.0 9817/3.0=50, ~1099=39...(21) HG3 GLN 47 + HB2 SER 44 OK 25 85 30 100 5.3-6.0 9817/3.0=50, ~1099=39...(21) HG2 GLN 47 - HB3 SER 44 far 13 85 15 - 3.7-6.4 HG2 GLN 47 - HB2 SER 44 far 13 85 15 - 4.8-7.5 HG2 MET 46 - HB2 SER 44 far 0 99 0 - 6.8-7.4 HG2 MET 46 - HB3 SER 44 far 0 99 0 - 7.2-7.7 QE MET 46 - HB2 SER 44 far 0 90 0 - 8.1-8.4 QE MET 46 - HB3 SER 44 far 0 90 0 - 8.5-8.9 HG3 GLU 37 - HB2 SER 44 far 0 76 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 9814 from aliabs.peaks (2.75, 4.16, 62.77 ppm; 6.01 A): 4 out of 8 assignments used, quality = 0.97: HB3 PHE 43 + HB2 SER 44 OK 70 100 100 70 5.9-6.2 4.5/6353=46...(4) HB2 ASP 41 + HB2 SER 44 OK 68 68 100 100 4.4-5.4 3.8/10730=53, 3.0/896=48...(17) HB3 ASP 40 + HB2 SER 44 OK 57 99 100 57 5.9-6.5 4.4/10730=49, 891/896=5...(4) HB2 ASP 41 + HB3 SER 44 OK 24 68 35 100 6.0-7.1 3.0/895=50, ~903=41...(16) HB3 PHE 43 - HB3 SER 44 far 10 100 10 - 5.6-6.9 HB3 ASP 40 - HB3 SER 44 far 5 99 5 - 6.5-7.9 HB3 MET 46 - HB2 SER 44 far 0 78 0 - 7.2-8.5 HB3 MET 46 - HB3 SER 44 far 0 78 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 9815 from aliabs.peaks (2.95, 4.16, 62.77 ppm; 5.14 A increased from 4.84 A): 2 out of 4 assignments used, quality = 0.93: HE2 LYS 48 + HB3 SER 44 OK 91 100 100 91 3.5-5.1 10982=66, ~10461=28...(9) HE2 LYS 48 + HB2 SER 44 OK 30 100 35 86 4.5-6.3 10982/1.8=54, ~10461=28...(8) HE3 LYS 48 - HB3 SER 44 poor 20 100 20 - 4.4-6.6 HE3 LYS 48 - HB2 SER 44 far 0 100 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 9816 from aliabs.peaks (3.49, 4.16, 62.77 ppm; 5.59 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.75: HA LEU 42 + HB2 SER 44 OK 75 90 100 83 5.1-5.4 6343/3.9=50, 917/4.6=48...(4) HA LEU 42 - HB3 SER 44 far 0 90 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 9817 from aliabs.peaks (2.40, 4.46, 61.36 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.87: HG3 GLN 47 + HA SER 44 OK 75 76 100 98 3.0-3.6 3.0/1099=47, 3.0/1109=44...(15) HG2 GLN 47 + HA SER 44 OK 48 76 65 98 2.0-4.8 1.8/8178=54, 3.0/1099=47...(15) HG2 MET 46 - HA SER 44 far 0 100 0 - 5.1-5.7 QE MET 46 - HA SER 44 far 0 83 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 9818 from aliabs.peaks (6.26, 4.22, 60.96 ppm; 5.27 A increased from 4.96 A): 1 out of 3 assignments used, quality = 0.71: QE TYR 119 + HA PHE 45 OK 71 73 100 97 4.6-5.2 11502/3.0=47...(7) QE TYR 119 - HA PHE 43 far 0 35 0 - 6.6-7.6 QE PHE 38 - HA PHE 43 far 0 29 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 9819 from aliabs.peaks (6.26, 3.53, 38.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 119 + HB2 PHE 45 OK 89 89 100 100 2.4-3.3 9818/3.0=92...(8) HZ PHE 38 - HB2 PHE 45 far 0 73 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9820 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HG3 MET 46 + HA MET 46 OK 99 99 100 100 3.6-3.8 4.1=100 HB3 TYR 117 - HA MET 46 far 0 99 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 9821 from aliabs.peaks (2.42, 3.96, 59.08 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HA LYS 48 OK 99 99 100 100 3.1-3.7 10305/3.8=54, 10439=52...(26) HG2 GLN 47 + HA LYS 48 OK 94 99 95 99 3.2-5.0 10439=47, 1.8/10439=42...(26) HG2 MET 46 - HA LYS 48 far 0 87 0 - 7.1-7.6 QE MET 46 - HA LYS 48 far 0 100 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 9822 from aliabs.peaks (2.41, 1.44, 25.35 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.86: HG3 GLN 47 + HG2 LYS 48 OK 86 96 90 100 3.8-5.4 10304/1.8=64...(21) HG2 GLN 47 - HG2 LYS 48 poor 19 96 20 - 4.4-6.9 HG2 MET 46 - HG2 LYS 48 far 0 95 0 - 6.5-9.3 QE MET 46 - HG2 LYS 48 far 0 98 0 - 7.1-10.0 HB3 PRO 118 - HG2 LYS 48 far 0 100 0 - 8.6-12.4 Violated in 4 structures by 0.13 A. Peak 9823 from aliabs.peaks (2.40, 1.61, 25.35 ppm; 5.86 A): 2 out of 6 assignments used, quality = 0.83: HG3 GLN 47 + HG3 LYS 48 OK 60 60 100 100 2.9-5.4 9822/1.8=76, 4.9/1183=73...(19) HG2 GLN 47 + HG3 LYS 48 OK 57 60 95 100 3.7-6.7 ~10305=92, ~9822=83...(21) HG3 GLU 37 - HG3 LYS 34 far 11 71 15 - 5.6-9.5 HG2 MET 46 - HG3 LYS 48 far 0 100 0 - 7.0-9.1 QE MET 46 - HG3 LYS 48 far 0 68 0 - 7.6-9.8 HB3 PRO 118 - HG3 LYS 48 far 0 85 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 9824 from aliabs.peaks (3.92, 1.74, 30.11 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.93: HA MET 46 + HB2 ARG 49 OK 93 93 100 100 2.1-4.4 11506/3.0=73...(14) HA LYS 86 - HB3 ARG 109 far 0 23 0 - 6.1-8.4 HA TYR 112 - HB3 ARG 109 far 0 39 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 9825 from aliabs.peaks (3.91, 1.61, 26.78 ppm; 4.73 A): 3 out of 6 assignments used, quality = 1.00: HA MET 46 + HG3 ARG 49 OK 100 100 100 100 2.3-4.1 11505=100, 11506/1.8=91...(16) HA2 GLY 143 + HG3 ARG 144 OK 50 63 80 99 3.4-6.2 7875/4.9=57...(12) HA2 GLY 143 + HG2 ARG 144 OK 31 49 65 99 3.2-6.4 7875/4.9=57...(12) HA2 GLY 143 - HG2 ARG 141 far 0 56 0 - 6.8-9.4 HA TYR 112 - HG LEU 108 far 0 82 0 - 7.6-8.4 HD3 PRO 98 - HG LEU 108 far 0 75 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 9826 from aliabs.peaks (7.19, 2.08, 44.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: QD PHE 45 + HD2 ARG 49 OK 76 76 100 100 3.9-5.5 2.2/9804=100...(10) QE TYR 115 - HD2 ARG 49 far 0 89 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 9827 from aliabs.peaks (7.12, 2.08, 44.13 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 45 + HD2 ARG 49 OK 100 100 100 100 3.0-4.7 9828/1.8=79...(13) QD TYR 117 - HD2 ARG 49 far 4 81 5 - 5.6-9.5 Violated in 0 structures by 0.00 A. Peak 9828 from aliabs.peaks (7.11, 3.08, 44.13 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HD3 ARG 49 OK 98 98 100 100 2.6-3.9 9804/1.8=72...(16) QD TYR 70 - HD3 ARG 49 far 0 73 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 9829 from aliabs.peaks (6.97, 3.08, 44.13 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 43 - HD3 ARG 49 far 0 97 0 - 9.7-11.1 Violated in 20 structures by 3.66 A. Peak 9831 from aliabs.peaks (3.54, 4.25, 44.44 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 52 + HA2 GLY 50 OK 99 99 100 100 4.0-4.8 8205/3.6=75, 1.8/8230=67...(12) Violated in 0 structures by 0.00 A. Peak 9832 from aliabs.peaks (7.18, 4.08, 62.29 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HA VAL 53 OK 100 100 100 100 1.9-4.7 9356/3.2=85...(16) Violated in 0 structures by 0.00 A. Peak 9833 from aliabs.peaks (7.40, 0.94, 22.18 ppm; 5.78 A): 0 out of 2 assignments used, quality = 0.00: H LYS 114 - QG1 VAL 53 far 0 85 0 - 7.8-9.0 H ASP 41 - QG1 VAL 53 far 0 71 0 - 8.5-9.2 Violated in 20 structures by 1.86 A. Peak 9834 from aliabs.peaks (7.31, 0.94, 22.18 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: QD TYR 115 + QG1 VAL 53 OK 100 100 100 100 2.2-3.7 2.2/9356=84, 8236/2.1=82...(23) HZ2 TRP 17 - QG1 VAL 63 far 0 29 0 - 5.3-12.2 H PHE 67 - QG1 VAL 53 far 0 99 0 - 7.6-8.1 H PHE 67 - QG1 VAL 63 far 0 55 0 - 7.9-8.5 QD TYR 115 - QG1 VAL 63 far 0 57 0 - 8.8-9.4 H ASP 30 - QG1 VAL 63 far 0 54 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 9835 from aliabs.peaks (7.18, 0.94, 22.18 ppm; 3.67 A increased from 3.45 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 115 + QG1 VAL 53 OK 100 100 100 100 1.9-3.6 9356=100, 9808/2.1=67...(17) QD TYR 27 - QG1 VAL 63 far 0 54 0 - 6.9-8.5 QD TYR 27 - QG1 VAL 53 far 0 98 0 - 7.8-9.2 QE TYR 115 - QG1 VAL 63 far 0 58 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 9836 from aliabs.peaks (7.05, 0.94, 22.18 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 70 - QG1 VAL 53 far 0 63 0 - 8.4-10.2 Violated in 20 structures by 5.76 A. Peak 9837 from aliabs.peaks (6.66, 0.94, 22.18 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 27 - QG1 VAL 53 far 0 90 0 - 7.3-10.3 QE TYR 27 - QG1 VAL 63 far 0 47 0 - 8.2-10.3 Violated in 20 structures by 2.37 A. Peak 9838 from aliabs.peaks (6.83, 0.94, 22.18 ppm; 5.17 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 67 - QG1 VAL 63 far 0 58 0 - 9.2-10.0 QD PHE 67 - QG1 VAL 53 far 0 100 0 - 9.4-10.0 Violated in 20 structures by 3.44 A. Peak 9839 from aliabs.peaks (3.80, 4.08, 62.29 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 47 - HA VAL 53 far 0 99 0 - 6.2-6.7 HA3 GLY 50 - HA VAL 53 far 0 73 0 - 9.2-9.9 Violated in 20 structures by 1.77 A. Peak 9840 from aliabs.peaks (3.93, 4.08, 62.29 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA MET 46 - HA VAL 53 far 0 73 0 - 8.4-8.8 HA TYR 112 - HA VAL 53 far 0 99 0 - 9.9-10.9 Violated in 20 structures by 4.51 A. Peak 9843 from aliabs.peaks (2.40, 4.08, 62.29 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 46 + HA VAL 53 OK 100 100 100 100 4.8-5.4 10707/1397=98...(38) QE MET 46 + HA VAL 53 OK 83 83 100 100 2.9-4.1 10492/3.2=75...(24) HG2 GLN 47 - HA VAL 53 far 0 76 0 - 8.8-9.5 HG3 GLN 47 - HA VAL 53 far 0 76 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 9845 from aliabs.peaks (2.01, 4.08, 62.29 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.77: HG3 PRO 52 + HA VAL 53 OK 77 98 100 79 5.3-6.9 ~6494=28, ~6493=28...(6) HB ILE 56 - HA VAL 53 far 0 78 0 - 7.5-9.2 Violated in 4 structures by 0.01 A. Peak 9846 from aliabs.peaks (1.90, 4.08, 62.29 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLN 111 - HA VAL 53 far 0 100 0 - 8.4-9.9 Violated in 20 structures by 2.19 A. Peak 9847 from aliabs.peaks (2.42, 0.94, 22.18 ppm; 4.52 A): 2 out of 11 assignments used, quality = 1.00: QE MET 46 + QG1 VAL 53 OK 100 100 100 100 3.9-4.5 10699/2.1=99, 10493=77...(22) HG3 GLN 25 + QG1 VAL 63 OK 45 45 100 100 2.0-3.3 ~9867=49, ~9830=45...(25) HG2 MET 46 - QG1 VAL 53 far 4 87 5 - 5.1-5.7 HG2 MET 11 - QG1 VAL 63 far 0 38 0 - 5.9-14.7 HG2 MET 59 - QG1 VAL 63 far 0 41 0 - 6.1-8.6 HG3 MET 59 - QG1 VAL 63 far 0 45 0 - 6.4-8.8 HG2 GLN 47 - QG1 VAL 53 far 0 99 0 - 8.2-9.3 HG3 GLN 47 - QG1 VAL 53 far 0 99 0 - 8.7-9.4 HG2 MET 68 - QG1 VAL 63 far 0 50 0 - 8.7-9.4 HG3 GLN 25 - QG1 VAL 53 far 0 89 0 - 9.1-10.5 HG2 MET 59 - QG1 VAL 53 far 0 83 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 9848 from aliabs.peaks (7.17, 1.03, 20.95 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.95: QE TYR 115 + QG2 VAL 53 OK 95 96 100 100 2.4-3.6 2.2/8236=78, 9356/2.1=72...(16) QE TYR 115 - QG2 THR 110 far 3 66 5 - 4.1-6.4 QD TYR 117 - QG2 THR 110 far 0 44 0 - 7.1-7.9 QD TYR 117 - QG2 VAL 53 far 0 71 0 - 7.7-9.6 QD TYR 27 - QG2 VAL 53 far 0 83 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 9849 from aliabs.peaks (7.04, 1.03, 20.95 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 9850 from aliabs.peaks (1.98, 0.54, 10.83 ppm; 4.45 A): 2 out of 7 assignments used, quality = 0.98: HB ILE 56 + QD1 ILE 58 OK 92 99 100 92 2.7-3.3 2.1/10135=85...(4) HB VAL 63 + QD1 ILE 58 OK 76 76 100 100 1.9-2.1 2.1/8350=95, 2.1/8351=93...(21) QE MET 11 - QD1 ILE 58 far 5 93 5 - 4.9-9.0 HB2 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.2-6.8 QE MET 59 - QD1 ILE 58 far 0 65 0 - 6.8-7.7 HB3 MET 11 - QD1 ILE 58 far 0 87 0 - 8.3-13.3 HB2 GLN 111 - QD1 ILE 58 far 0 95 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 9851 from aliabs.peaks (4.21, 1.34, 16.46 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.94: HA ILE 101 + QB ALA 60 OK 94 100 100 94 3.9-4.8 3361/8319=82...(8) HB THR 102 - QB ALA 60 far 0 76 0 - 7.2-8.4 HA THR 102 - QB ALA 60 far 0 100 0 - 7.6-8.4 HA LYS 93 - QB ALA 60 far 0 95 0 - 7.7-8.0 Violated in 2 structures by 0.01 A. Peak 9852 from aliabs.peaks (2.26, 1.34, 16.46 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLN 62 + QB ALA 60 OK 88 100 100 89 2.3-3.1 4.9/8315=37, 9828=32...(10) HG3 GLN 62 + QB ALA 60 OK 88 100 100 88 3.1-4.0 4.9/8315=37, 9828=32...(10) HB3 PRO 12 - QB ALA 60 far 0 87 0 - 7.4-11.8 Violated in 0 structures by 0.00 A. Peak 9853 from aliabs.peaks (2.91, 3.60, 57.58 ppm; 5.26 A increased from 4.67 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.4-5.4 5.8=72, 1739/3.0=48...(32) HE2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-5.7 5.8=72, 3.8/1653=41...(32) HB3 HIS 14 - HA LYS 61 poor 19 97 20 - 4.8-7.9 Violated in 0 structures by 0.00 A. Peak 9854 from aliabs.peaks (4.52, 3.60, 57.58 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 13 + HA LYS 61 OK 100 100 100 100 2.1-4.5 9772=98, 8005/3.0=84...(14) HA HIS 14 - HA LYS 61 lone 7 99 70 10 3.7-8.0 8293/8279=8 Violated in 0 structures by 0.00 A. Peak 9855 from aliabs.peaks (4.52, 2.08, 30.20 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 13 + HB3 LYS 61 OK 99 99 100 100 3.4-4.5 8005/1.8=95, 8006=92...(13) HA HIS 14 - HB3 LYS 61 far 0 100 0 - 5.6-9.2 HA PRO 98 - HB3 LYS 61 far 0 65 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 9856 from aliabs.peaks (4.51, 1.96, 30.20 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 13 + HB2 LYS 61 OK 96 96 100 100 2.0-3.7 8005=93, 8006/1.8=70...(13) HA HIS 14 - HB2 LYS 61 far 10 100 10 - 4.0-7.6 Violated in 0 structures by 0.00 A. Peak 9857 from aliabs.peaks (4.52, 1.59, 28.90 ppm; 4.73 A increased from 4.21 A): 2 out of 6 assignments used, quality = 1.00: HA ASP 13 + HD2 LYS 61 OK 99 99 100 100 2.0-5.2 8005/3.6=72, 8006/3.6=67...(16) HA ASP 13 + HD3 LYS 61 OK 94 99 95 100 2.5-5.6 8005/3.6=72, 8006/3.6=67...(16) HA HIS 14 - HD2 LYS 61 far 5 100 5 - 5.2-9.3 HA HIS 14 - HD3 LYS 61 far 0 100 0 - 6.0-10.3 HA PRO 98 - HD2 LYS 61 far 0 65 0 - 9.2-12.9 HA PRO 98 - HD3 LYS 61 far 0 65 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 9858 from aliabs.peaks (4.53, 2.91, 41.80 ppm; 5.26 A increased from 4.67 A): 2 out of 8 assignments used, quality = 1.00: HA ASP 13 + HE3 LYS 61 OK 99 99 100 100 2.0-5.7 8005/4.8=67, 8006/4.8=63...(13) HA ASP 13 + HE2 LYS 61 OK 98 98 100 100 2.1-5.8 8005/4.8=67, 8006/4.8=63...(13) HA HIS 14 - HE2 LYS 61 far 9 90 10 - 3.8-10.5 HA HIS 14 - HE3 LYS 61 far 5 92 5 - 3.7-10.0 HA LEU 97 - HE3 LYS 61 far 0 60 0 - 7.0-11.5 HA PRO 98 - HE3 LYS 61 far 0 92 0 - 7.2-12.7 HA LEU 97 - HE2 LYS 61 far 0 58 0 - 7.4-12.2 HA PRO 98 - HE2 LYS 61 far 0 90 0 - 7.9-13.0 Violated in 0 structures by 0.00 A. Peak 9859 from aliabs.peaks (3.19, 4.71, 54.66 ppm; 5.01 A): 3 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HA ARG 55 OK 99 100 100 100 2.6-4.9 5.3=87, 1430/2.9=51...(11) HD2 ARG 55 + HA ARG 55 OK 97 97 100 100 3.2-4.9 5.3=87, 1.8/1436=45...(11) HB3 TYR 117 + HA LEU 116 OK 41 55 95 78 4.8-5.7 ~9380=23, ~3908=21...(10) HB2 TRP 17 - HA ARG 55 far 3 57 5 - 4.2-16.5 HG3 MET 46 - HA LEU 116 far 0 57 0 - 6.6-7.9 HA LEU 39 - HA LEU 116 far 0 80 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 9860 from aliabs.peaks (2.73, 1.56, 26.43 ppm; 6.12 A increased from 5.15 A): 3 out of 14 assignments used, quality = 0.93: HG3 MET 113 + HG2 ARG 109 OK 67 67 100 100 3.7-6.6 3.3/9336=99, ~9338=63...(16) HB2 ASN 54 + HG2 ARG 55 OK 54 98 95 58 3.5-7.8 4.5/10617=38, ~9740=14...(4) HB2 ASN 54 + HG3 ARG 55 OK 51 98 90 58 3.2-7.0 4.5/10617=38...(4) HB3 ASP 16 - HG2 ARG 55 poor 20 99 20 - 3.1-14.8 HG3 MET 113 - HG3 ARG 109 poor 19 35 55 - 3.7-7.6 HB3 ASP 16 - HG3 ARG 55 far 15 98 15 - 3.5-14.9 HE2 LYS 114 - HG2 ARG 55 far 0 63 0 - 7.1-12.3 HE2 LYS 114 - HG3 ARG 55 far 0 62 0 - 7.9-12.4 HB2 ASN 84 - HG3 ARG 109 far 0 36 0 - 8.8-10.3 HB2 ASN 84 - HG2 ARG 109 far 0 70 0 - 9.0-10.4 HE2 LYS 114 - HG2 ARG 109 far 0 40 0 - 9.1-12.8 HB3 ASP 137 - HG3 ARG 109 far 0 25 0 - 9.2-11.1 HB3 PHE 43 - HG2 ARG 55 far 0 97 0 - 9.3-12.9 HB3 GLU 120 - HG2 ARG 109 far 0 71 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 9861 from aliabs.peaks (1.35, 1.56, 26.43 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.38: HG12 ILE 83 + HG2 ARG 109 OK 38 38 100 100 1.7-2.2 8921/8920=40, ~10030=36...(32) HG LEU 132 - HG2 ARG 109 far 0 44 0 - 5.6-7.4 HG LEU 132 - HG3 ARG 109 far 0 22 0 - 6.3-7.5 HG2 LYS 85 - HG2 ARG 109 far 0 63 0 - 9.7-11.0 HG2 LYS 85 - HG3 ARG 109 far 0 32 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9862 from aliabs.peaks (7.14, 3.36, 49.79 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9863 from aliabs.peaks (1.61, 0.57, 16.74 ppm; 4.01 A): 0 out of 6 assignments used, quality = 0.00: HD3 LYS 61 - QG2 ILE 58 far 9 90 10 - 3.9-6.8 HD2 LYS 61 - QG2 ILE 58 far 0 92 0 - 4.8-6.8 HB3 LEU 64 - QG2 ILE 58 far 0 89 0 - 5.8-6.0 HB2 LEU 97 - QG2 ILE 58 far 0 99 0 - 7.4-8.2 HD2 LYS 24 - QG2 ILE 58 far 0 89 0 - 9.5-13.5 HG LEU 108 - QG2 ILE 58 far 0 100 0 - 9.8-11.1 Violated in 19 structures by 0.81 A. Peak 9864 from aliabs.peaks (2.88, 0.57, 16.74 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 9865 from aliabs.peaks (1.23, 4.57, 54.70 ppm; 5.61 A): 2 out of 6 assignments used, quality = 1.00: HG12 ILE 101 + HA MET 59 OK 100 100 100 100 3.6-5.0 3340/10140=92...(18) QG2 THR 107 + HA MET 59 OK 78 89 100 88 3.5-4.6 10567/1634=43...(9) HG2 LYS 61 - HA MET 59 poor 20 78 25 - 5.9-8.2 HG3 LYS 61 - HA MET 59 far 9 60 15 - 5.9-8.1 HG12 ILE 58 - HA MET 59 far 0 99 0 - 6.5-6.7 HG13 ILE 58 - HA MET 59 far 0 93 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 9866 from aliabs.peaks (0.63, 0.95, 20.53 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.90: QD1 ILE 56 + QG2 VAL 63 OK 90 92 100 98 1.8-2.7 10597/8352=37...(26) QD2 LEU 64 - QG2 VAL 63 far 0 83 0 - 4.6-5.1 Violated in 0 structures by 0.00 A. Peak 9867 from aliabs.peaks (2.12, 0.95, 20.53 ppm; 3.75 A increased from 3.34 A): 1 out of 4 assignments used, quality = 0.87: HB3 GLN 25 + QG2 VAL 63 OK 87 87 100 100 2.7-4.0 1.8/9830=64, 9872/2.1=48...(26) HG2 GLN 111 - QG2 VAL 63 far 0 98 0 - 7.0-8.8 HB VAL 53 - QG2 VAL 63 far 0 97 0 - 7.8-9.1 HB3 LYS 36 - QG2 VAL 63 far 0 89 0 - 9.6-11.1 Violated in 3 structures by 0.02 A. Peak 9868 from aliabs.peaks (2.22, 0.95, 20.53 ppm; 3.49 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 12 - QG2 VAL 63 far 0 81 0 - 6.3-16.0 HB3 PRO 57 - QG2 VAL 63 far 0 63 0 - 6.7-7.0 HB2 GLU 28 - QG2 VAL 63 far 0 99 0 - 7.1-8.8 HG2 GLU 28 - QG2 VAL 63 far 0 100 0 - 9.1-10.0 Violated in 20 structures by 2.70 A. Peak 9869 from aliabs.peaks (0.66, 0.93, 21.61 ppm; 3.64 A): 3 out of 8 assignments used, quality = 0.91: QD1 ILE 56 + QG1 VAL 63 OK 78 92 90 94 3.5-4.9 10597/9870=28...(20) QD1 ILE 56 + QG1 VAL 53 OK 39 48 100 82 2.5-4.1 4.2/9876=34, 2.1/9871=29...(12) QD2 LEU 66 + QG1 VAL 53 OK 29 35 100 83 2.5-4.1 9862/2.1=23...(15) QD2 LEU 66 - QG1 VAL 63 far 0 73 0 - 5.4-7.4 QD2 LEU 64 - QG1 VAL 53 far 0 53 0 - 5.6-6.6 QD2 LEU 64 - QG1 VAL 63 far 0 97 0 - 6.6-6.9 HB3 LEU 116 - QG1 VAL 53 far 0 54 0 - 8.6-9.3 QD2 LEU 79 - QG1 VAL 53 far 0 31 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 9870 from aliabs.peaks (1.68, 0.93, 21.61 ppm; 4.46 A increased from 3.57 A): 1 out of 9 assignments used, quality = 0.94: HG LEU 26 + QG1 VAL 63 OK 94 95 100 100 4.1-4.5 8352/2.1=86, ~10919=47...(20) HG LEU 26 - QG1 VAL 53 far 3 50 5 - 5.0-6.1 HB2 LYS 114 - QG1 VAL 53 far 0 32 0 - 6.3-7.4 HB2 LEU 95 - QG1 VAL 63 far 0 97 0 - 6.8-7.7 HB3 LEU 95 - QG1 VAL 63 far 0 68 0 - 7.0-7.9 HB2 PRO 57 - QG1 VAL 53 far 0 43 0 - 7.3-8.0 HB2 PRO 57 - QG1 VAL 63 far 0 85 0 - 7.7-8.0 HG LEU 97 - QG1 VAL 63 far 0 99 0 - 8.2-9.2 HB2 MET 68 - QG1 VAL 63 far 0 100 0 - 9.7-10.4 Violated in 1 structures by 0.00 A. Peak 9871 from aliabs.peaks (1.18, 0.93, 21.61 ppm; 3.44 A increased from 3.24 A): 0 out of 13 assignments used, quality = 0.00: HG13 ILE 56 - QG1 VAL 53 poor 18 35 100 49 2.6-3.4 3.8/9876=33, 2.1/9869=16...(4) HG12 ILE 56 - QG1 VAL 53 poor 17 52 70 47 2.4-4.4 3.8/9876=33, 2.1/9869=16 QD1 LEU 26 - QG1 VAL 53 poor 10 40 80 30 3.6-4.1 9932/9876=12...(7) QG2 THR 18 - QG1 VAL 63 far 0 99 0 - 5.1-10.7 HG12 ILE 56 - QG1 VAL 63 far 0 97 0 - 5.1-5.9 QD1 LEU 26 - QG1 VAL 63 far 0 81 0 - 5.1-5.3 QG2 THR 18 - QG1 VAL 53 far 0 55 0 - 5.8-13.2 HG13 ILE 56 - QG1 VAL 63 far 0 73 0 - 6.0-6.4 HG LEU 64 - QG1 VAL 53 far 0 32 0 - 6.4-7.4 HG LEU 64 - QG1 VAL 63 far 0 68 0 - 6.4-6.9 QD1 LEU 69 - QG1 VAL 63 far 0 100 0 - 8.1-8.6 QD1 LEU 69 - QG1 VAL 53 far 0 57 0 - 8.7-9.5 QG2 THR 92 - QG1 VAL 63 far 0 87 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 9872 from aliabs.peaks (2.12, 0.93, 21.61 ppm; 3.56 A): 2 out of 8 assignments used, quality = 0.96: HB3 GLN 25 + QG1 VAL 63 OK 92 92 100 100 1.9-2.5 1.8/9873=71, 9867/2.1=63...(22) HB VAL 53 + QG1 VAL 53 OK 49 49 100 100 2.1-2.1 2.1=100 HG2 GLN 111 - QG1 VAL 53 far 0 51 0 - 7.4-9.3 HB3 GLN 25 - QG1 VAL 53 far 0 48 0 - 8.4-10.6 HG2 PRO 118 - QG1 VAL 53 far 0 55 0 - 8.7-9.8 HG3 PRO 118 - QG1 VAL 53 far 0 28 0 - 8.8-10.0 HG2 GLN 111 - QG1 VAL 63 far 0 96 0 - 9.0-10.7 HB VAL 53 - QG1 VAL 63 far 0 93 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9873 from aliabs.peaks (2.19, 0.93, 21.61 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.86: HB2 GLN 25 + QG1 VAL 63 OK 86 87 100 100 1.9-2.8 9830/2.1=55, 1.8/9872=48...(22) HB2 MET 46 - QG1 VAL 53 far 0 58 0 - 6.2-7.0 HB3 PRO 57 - QG1 VAL 53 far 0 57 0 - 6.5-7.2 HB2 GLN 25 - QG1 VAL 53 far 0 44 0 - 8.3-10.7 HB3 PRO 57 - QG1 VAL 63 far 0 100 0 - 8.5-8.7 HG2 GLU 28 - QG1 VAL 63 far 0 65 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 9874 from aliabs.peaks (2.88, 0.95, 20.53 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 9875 from aliabs.peaks (4.15, 0.93, 21.61 ppm; 5.33 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.71: HA LEU 64 + QG1 VAL 63 OK 71 71 100 100 4.8-5.2 9831/2.1=73, ~1807=65...(10) HB2 SER 44 - QG1 VAL 53 far 0 56 0 - 8.3-9.2 HB3 SER 44 - QG1 VAL 53 far 0 57 0 - 8.5-9.8 HA LEU 64 - QG1 VAL 53 far 0 34 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 9876 from aliabs.peaks (4.36, 0.93, 21.61 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.44: HA ILE 56 + QG1 VAL 53 OK 44 48 100 91 3.3-4.0 11305=55, 3.8/9871=26...(10) HA ASP 65 - QG1 VAL 63 far 0 100 0 - 5.2-5.6 HA PRO 12 - QG1 VAL 63 far 0 71 0 - 6.0-13.0 HA ILE 56 - QG1 VAL 63 far 0 92 0 - 6.6-6.9 HA ASP 65 - QG1 VAL 53 far 0 57 0 - 7.7-8.5 HB THR 51 - QG1 VAL 53 far 0 58 0 - 7.9-8.6 HA ASN 96 - QG1 VAL 63 far 0 87 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 9877 from aliabs.peaks (4.43, 0.93, 21.61 ppm; 4.40 A increased from 3.91 A): 1 out of 7 assignments used, quality = 1.00: HA ILE 58 + QG1 VAL 63 OK 100 100 100 100 4.2-4.5 1586/8350=80...(17) HB THR 18 - QG1 VAL 63 far 0 100 0 - 6.3-12.2 HA ASP 40 - QG1 VAL 53 far 0 57 0 - 6.4-7.2 HA PRO 57 - QG1 VAL 53 far 0 49 0 - 6.6-7.5 HA PRO 57 - QG1 VAL 63 far 0 93 0 - 7.3-7.6 HB THR 18 - QG1 VAL 53 far 0 57 0 - 8.2-14.7 HA ILE 58 - QG1 VAL 53 far 0 57 0 - 8.3-9.1 Violated in 3 structures by 0.01 A. Peak 9878 from aliabs.peaks (0.78, 4.18, 53.78 ppm; 5.10 A increased from 4.53 A): 2 out of 5 assignments used, quality = 0.79: QD2 LEU 95 + HA LEU 64 OK 66 83 100 80 5.1-5.5 9853/6622=62...(4) QD2 LEU 108 + HA LEU 64 OK 38 87 95 46 4.8-5.7 9266=26, 10170/11023=20...(4) QD1 LEU 108 - HA LEU 64 far 0 96 0 - 7.0-7.5 QD2 LEU 72 - HA LEU 64 far 0 93 0 - 8.9-9.4 QG2 VAL 73 - HA LEU 64 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 9879 from aliabs.peaks (1.79, 0.65, 25.42 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.99: HG2 PRO 57 + QD2 LEU 64 OK 99 99 100 100 2.2-2.5 8267=73, 1.8/11012=61...(25) HB3 MET 59 - QD2 LEU 64 far 0 90 0 - 4.0-5.7 HB3 MET 68 - QD2 LEU 64 far 0 60 0 - 6.5-7.1 HB3 ARG 55 - QD2 LEU 64 far 0 97 0 - 8.0-8.7 HB3 LEU 72 - QD2 LEU 64 far 0 92 0 - 8.4-8.7 HG LEU 39 - QD2 LEU 64 far 0 81 0 - 9.0-9.6 HG LEU 72 - QD2 LEU 64 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9880 from aliabs.peaks (1.99, 0.65, 25.42 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 111 + QD2 LEU 64 OK 99 100 100 99 2.2-2.8 1.8/11014=71...(15) QE MET 59 + QD2 LEU 64 OK 75 85 95 93 2.6-4.1 10409=41, 10634/3.1=34...(20) HB ILE 56 - QD2 LEU 64 far 0 100 0 - 5.7-6.7 HB VAL 63 - QD2 LEU 64 far 0 92 0 - 6.5-7.0 QE MET 113 - QD2 LEU 64 far 0 92 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 9881 from aliabs.peaks (3.07, 0.87, 22.38 ppm; 5.31 A): 0 out of 4 assignments used, quality = 0.00: HB3 TRP 88 - QD1 LEU 64 far 0 100 0 - 7.4-9.1 HB3 TRP 88 - QD2 LEU 97 far 0 68 0 - 8.1-10.0 HB3 ASP 30 - QD1 LEU 64 far 0 100 0 - 8.8-9.7 HB3 ASP 30 - QD2 LEU 97 far 0 68 0 - 9.1-10.1 Violated in 20 structures by 1.78 A. Peak 9882 from aliabs.peaks (4.02, 0.65, 25.42 ppm; 5.50 A increased from 4.89 A): 3 out of 6 assignments used, quality = 1.00: HB THR 107 + QD2 LEU 64 OK 99 99 100 100 4.9-5.4 2.1/10916=100...(14) HA VAL 63 + QD2 LEU 64 OK 99 100 100 99 5.5-5.9 3.6/9845=82, ~8353=59...(10) HA LEU 69 + QD2 LEU 64 OK 93 93 100 100 5.8-6.0 3.9/11015=93...(8) HA MET 113 - QD2 LEU 64 far 0 73 0 - 7.3-8.3 HA LYS 114 - QD2 LEU 64 far 0 78 0 - 7.9-8.7 HB2 SER 103 - QD2 LEU 64 far 0 97 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 9883 from aliabs.peaks (7.31, 0.65, 25.42 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 115 + QD2 LEU 64 OK 90 100 100 90 3.8-4.8 2.2/9884=72...(9) H PHE 67 - QD2 LEU 64 far 0 100 0 - 6.3-6.7 QE PHE 106 - QD2 LEU 64 far 0 71 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 9884 from aliabs.peaks (7.18, 0.65, 25.42 ppm; 4.95 A increased from 4.66 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + QD2 LEU 64 OK 99 99 100 100 3.5-4.9 2.2/9848=81, 10282=67...(13) Violated in 0 structures by 0.00 A. Peak 9885 from aliabs.peaks (0.61, 4.36, 52.38 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 66 + HA ASP 65 OK 96 96 100 100 4.7-5.3 1906/6634=84...(8) QG1 VAL 71 - HA ASP 65 far 0 83 0 - 9.4-9.7 Violated in 1 structures by 0.00 A. Peak 9886 from aliabs.peaks (0.81, 4.36, 52.38 ppm; 5.15 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 95 + HA ASP 65 OK 93 93 100 100 4.5-4.9 9853/3.0=85, 8730/3.0=82...(13) QD1 LEU 95 + HA ASP 65 OK 85 85 100 100 4.6-5.0 ~9931=60, ~9853=59...(17) QD2 LEU 72 - HA ASP 65 far 0 83 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 9887 from aliabs.peaks (1.83, 3.04, 38.87 ppm; 5.35 A): 2 out of 10 assignments used, quality = 1.00: HB3 MET 68 + HB3 ASP 65 OK 100 100 100 100 1.9-3.1 11480=100, 11481/1.8=92...(15) HB2 LYS 24 + HB2 TYR 27 OK 55 56 100 100 3.6-5.3 3.0/11314=77...(8) HB3 MET 68 - HB2 PHE 67 far 0 41 0 - 6.1-6.3 HD3 LYS 36 - HB2 TYR 27 far 0 60 0 - 6.4-10.1 HB3 LEU 72 - HB3 ASP 65 far 0 87 0 - 7.0-8.8 HD3 LYS 36 - HB2 PHE 67 far 0 40 0 - 8.3-9.4 HB2 LYS 93 - HB3 ASP 65 far 0 90 0 - 9.3-11.2 HG2 PRO 57 - HB3 ASP 65 far 0 65 0 - 9.5-10.7 HD3 LYS 34 - HB2 PHE 67 far 0 22 0 - 9.8-11.1 HB3 LEU 72 - HB2 PHE 67 far 0 31 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 9888 from aliabs.peaks (7.68, 4.36, 52.38 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: H LEU 97 - HA ASP 65 far 0 87 0 - 8.1-8.4 Violated in 20 structures by 3.97 A. Peak 9889 from aliabs.peaks (1.02, 0.60, 21.23 ppm; 2.95 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + QD1 LEU 66 OK 97 97 100 99 1.9-2.8 9393=67, 10690/3.1=29...(31) QD2 LEU 69 + QD1 LEU 66 OK 95 100 100 95 2.2-2.6 8478=63, 8462/1907=29...(21) QD2 LEU 116 + QD1 LEU 66 OK 85 87 100 98 1.9-3.3 2.1/9393=51, 2.1/9865=28...(32) QG2 VAL 53 - QD1 LEU 66 far 0 96 0 - 3.7-5.3 QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 9890 from aliabs.peaks (1.91, 0.60, 21.23 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.99: HB3 LEU 69 + QD1 LEU 66 OK 98 100 100 98 3.5-4.0 3.2/8478=54...(17) HB3 GLN 111 + QD1 LEU 66 OK 43 97 100 44 3.0-3.8 2047/8478=20...(7) HB2 MET 59 - QD1 LEU 66 far 0 100 0 - 6.4-8.6 QE MET 68 - QD1 LEU 66 far 0 99 0 - 7.6-7.8 HB2 PRO 118 - QD1 LEU 66 far 0 81 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 9891 from aliabs.peaks (1.16, 0.60, 21.23 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.76: HG LEU 64 + QD1 LEU 66 OK 76 96 100 79 2.1-3.2 2.1/9892=39...(10) QD1 LEU 69 - QD1 LEU 66 far 0 87 0 - 4.2-4.6 HG12 ILE 56 - QD1 LEU 66 far 0 71 0 - 4.5-7.1 QG2 THR 92 - QD1 LEU 66 far 0 100 0 - 7.2-7.7 QG2 THR 18 - QD1 LEU 66 far 0 78 0 - 9.1-15.7 HB2 LEU 72 - QD1 LEU 66 far 0 83 0 - 9.4-9.9 QB ALA 105 - QD1 LEU 66 far 0 60 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9892 from aliabs.peaks (0.89, 0.60, 21.23 ppm; 3.25 A): 2 out of 7 assignments used, quality = 0.78: QD1 LEU 64 + QD1 LEU 66 OK 61 78 100 78 2.7-3.3 2.1/9857=62...(10) QG2 ILE 56 + QD1 LEU 66 OK 43 100 45 95 3.6-4.5 9901/2.1=52...(19) HB2 LEU 64 - QD1 LEU 66 far 0 60 0 - 4.7-5.5 QD1 LEU 97 - QD1 LEU 66 far 0 100 0 - 5.7-6.8 HB3 LEU 42 - QD1 LEU 66 far 0 81 0 - 5.9-7.0 QD1 ILE 101 - QD1 LEU 66 far 0 100 0 - 8.4-9.1 QG2 ILE 101 - QD1 LEU 66 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9893 from aliabs.peaks (0.36, 0.60, 21.23 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 42 + QD1 LEU 66 OK 96 99 100 97 3.0-3.9 8405/2.1=73, 8154/3.1=38...(14) QD1 ILE 91 - QD1 LEU 66 far 0 92 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 9894 from aliabs.peaks (2.11, 0.59, 20.28 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.80: HB2 GLU 75 + QG1 VAL 71 OK 80 81 100 100 3.2-3.4 1.8/8638=69, 3.0/8512=68...(12) HB VAL 73 - QG1 VAL 71 far 0 96 0 - 6.2-6.4 HG2 PRO 33 - QG1 VAL 71 far 0 98 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 9895 from aliabs.peaks (1.80, 0.59, 20.28 ppm; 4.52 A increased from 3.80 A): 2 out of 7 assignments used, quality = 0.99: HB3 LEU 72 + QG1 VAL 71 OK 99 99 100 100 4.3-4.4 3.4/2103=75...(32) HG LEU 72 + QG1 VAL 71 OK 49 89 55 100 4.9-5.2 2.1/10171=85, ~8516=55...(21) HB3 MET 68 - QG1 VAL 71 far 0 78 0 - 6.0-6.1 HD3 LYS 34 - QG1 VAL 71 far 0 100 0 - 8.4-9.6 HB2 ARG 124 - QG1 VAL 71 far 0 97 0 - 8.7-9.8 HG LEU 39 - QG1 VAL 71 far 0 63 0 - 8.7-9.2 HD2 LYS 34 - QG1 VAL 71 far 0 99 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 9896 from aliabs.peaks (0.99, 0.59, 20.28 ppm; 5.38 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 116 - QG1 VAL 71 far 0 90 0 - 6.4-6.9 QD1 LEU 29 - QG1 VAL 71 far 0 96 0 - 6.6-7.4 HG3 ARG 35 - QG1 VAL 71 far 0 65 0 - 7.1-10.2 Violated in 20 structures by 0.48 A. Peak 9897 from aliabs.peaks (2.71, 0.60, 21.23 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.85: HB3 TYR 115 + QD1 LEU 66 OK 85 85 100 100 1.9-3.9 1.8/9898=78, 8404/2.1=46...(24) HB3 TYR 70 - QD1 LEU 66 far 0 85 0 - 5.0-5.5 HB3 MET 46 - QD1 LEU 66 far 0 92 0 - 7.0-8.3 HB3 GLU 120 - QD1 LEU 66 far 0 90 0 - 7.7-10.4 HB2 PHE 43 - QD1 LEU 66 far 0 76 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 9898 from aliabs.peaks (2.98, 0.60, 21.23 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.76: HB2 TYR 115 + QD1 LEU 66 OK 76 76 100 100 1.9-3.7 1.8/9897=75, 8403/2.1=44...(25) HB3 PHE 67 - QD1 LEU 66 far 0 78 0 - 6.4-6.7 HA VAL 71 - QD1 LEU 66 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 9899 from aliabs.peaks (1.17, 0.69, 24.82 ppm; 3.80 A): 4 out of 8 assignments used, quality = 0.93: QD1 LEU 26 + QD2 LEU 66 OK 73 73 100 99 1.9-2.9 11467/2.1=47, ~11466=42...(27) HG13 ILE 56 + QD2 LEU 66 OK 59 65 100 90 2.7-4.2 3.2/9901=55, 3.8/8400=36...(11) HG LEU 64 + QD2 LEU 66 OK 21 76 30 93 1.9-4.7 9891/2.1=74, ~9892=28...(8) HG12 ILE 56 + QD2 LEU 66 OK 21 93 25 90 2.8-5.6 3.2/9901=55, 3.8/8400=36...(12) QD1 LEU 69 - QD2 LEU 66 far 0 99 0 - 4.9-6.6 QG2 THR 92 - QD2 LEU 66 far 0 92 0 - 7.6-9.6 QG2 THR 18 - QD2 LEU 66 far 0 97 0 - 8.0-14.9 HB3 LEU 108 - QD2 LEU 66 far 0 85 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 9900 from aliabs.peaks (1.06, 0.69, 24.82 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.74: QD2 LEU 116 + QD2 LEU 66 OK 55 65 85 99 2.4-4.0 ~9393=36, ~9393=36...(34) QD2 LEU 26 + QD2 LEU 66 OK 43 73 60 98 2.1-4.2 11466/2.1=44...(21) HB2 LEU 116 - QD2 LEU 66 far 0 99 0 - 5.3-6.9 QG2 THR 110 - QD2 LEU 66 far 0 89 0 - 7.7-8.9 HG2 ARG 35 - QD2 LEU 66 far 0 100 0 - 7.8-10.5 HG3 LYS 114 - QD2 LEU 66 far 0 99 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 9901 from aliabs.peaks (0.89, 0.69, 24.82 ppm; 3.77 A increased from 3.55 A): 1 out of 7 assignments used, quality = 0.95: QG2 ILE 56 + QD2 LEU 66 OK 95 100 100 95 2.6-3.7 3.2/8400=40, 9864/2.1=34...(18) QD1 LEU 64 - QD2 LEU 66 far 12 78 15 - 2.7-5.2 HB3 LEU 42 - QD2 LEU 66 far 8 81 10 - 3.9-6.9 HB2 LEU 64 - QD2 LEU 66 far 0 60 0 - 4.5-7.1 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 5.6-8.4 QD1 ILE 101 - QD2 LEU 66 far 0 100 0 - 8.5-10.9 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 9902 from aliabs.peaks (7.32, 0.60, 21.23 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 115 + QD1 LEU 66 OK 99 99 100 100 1.8-3.3 2.5/9898=84, 2.2/9903=83...(24) H PHE 67 + QD1 LEU 66 OK 98 98 100 100 4.5-4.6 3.6/1907=85, 6651=79...(16) QD PHE 43 - QD1 LEU 66 poor 17 57 30 - 4.6-5.9 Violated in 0 structures by 0.00 A. Peak 9903 from aliabs.peaks (7.17, 0.60, 21.23 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + QD1 LEU 66 OK 100 100 100 100 2.9-4.3 11522/2.1=62...(22) QD TYR 27 - QD1 LEU 66 far 0 96 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 9904 from aliabs.peaks (6.96, 0.60, 21.23 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.78: QE PHE 43 + QD1 LEU 66 OK 78 78 100 100 3.4-4.6 8394/2.1=93, ~8395=66...(13) QD PHE 38 - QD1 LEU 66 far 0 97 0 - 6.5-6.9 QD PHE 23 - QD1 LEU 66 far 0 83 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 9905 from aliabs.peaks (7.68, 0.60, 21.23 ppm; 4.08 A): 0 out of 1 assignment used, quality = 0.00: H LEU 97 - QD1 LEU 66 far 0 87 0 - 9.4-10.1 Violated in 20 structures by 5.61 A. Peak 9906 from aliabs.peaks (7.51, 0.60, 21.23 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QD1 LEU 66 OK 100 100 100 100 4.4-4.9 8482=99, 9399/9393=81...(15) Violated in 0 structures by 0.00 A. Peak 9907 from aliabs.peaks (7.17, 0.69, 24.82 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 115 + QD2 LEU 66 OK 99 99 100 100 3.1-4.6 9903/2.1=93, 4.5/8403=61...(21) QD TYR 27 - QD2 LEU 66 far 0 92 0 - 7.3-8.8 H LYS 36 - QD2 LEU 66 far 0 87 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9908 from aliabs.peaks (7.04, 0.69, 24.82 ppm; 5.43 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 67 - QD2 LEU 66 far 0 78 0 - 8.4-8.8 HZ PHE 45 - QD2 LEU 66 far 0 63 0 - 9.2-13.2 Violated in 20 structures by 2.83 A. Peak 9909 from aliabs.peaks (6.79, 0.69, 24.82 ppm; 5.61 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 112 - QD2 LEU 66 far 0 68 0 - 6.6-7.5 Violated in 20 structures by 1.51 A. Peak 9910 from aliabs.peaks (7.33, 0.69, 24.82 ppm; 4.96 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 43 + QD2 LEU 66 OK 94 95 100 100 3.1-5.4 2.2/8394=87, 3.8/8395=67...(15) QD TYR 115 + QD2 LEU 66 OK 76 76 100 100 1.8-4.2 2.2/11522=77...(31) H PHE 67 + QD2 LEU 66 OK 67 68 100 99 3.9-4.7 4.6/1914=60, 6650/2.1=43...(14) H ASP 30 - QD2 LEU 66 far 0 65 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 9911 from aliabs.peaks (6.98, 4.20, 58.65 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 38 + HA PHE 67 OK 99 100 100 99 3.0-3.4 2.2/8396=84, 9867/2.8=62...(13) QE PHE 43 - HA PHE 67 far 0 99 0 - 6.1-7.1 HE21 GLN 25 - HA PHE 67 far 0 81 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 9913 from aliabs.peaks (0.58, 2.43, 31.81 ppm; 5.82 A increased from 5.17 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 71 + HG2 MET 68 OK 97 97 100 100 5.6-5.8 8425/3.3=99, 8438/3.7=89...(15) QG2 ILE 58 - HG2 MET 11 far 0 81 0 - 6.9-11.1 QD1 LEU 66 - HG2 MET 68 far 0 87 0 - 7.6-8.0 Violated in 2 structures by 0.00 A. Peak 9914 from aliabs.peaks (1.17, 2.54, 31.81 ppm; 6.01 A increased from 5.06 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 69 + HG3 MET 68 OK 98 98 100 100 5.6-5.8 9916/1.8=79...(10) QG2 THR 92 - HG3 MET 68 far 0 95 0 - 8.0-8.4 HB2 LEU 72 - HG3 MET 68 far 0 97 0 - 8.1-8.3 QD1 LEU 26 - HG3 MET 68 far 0 68 0 - 8.1-8.7 HG LEU 64 - HG3 MET 68 far 0 81 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 9915 from aliabs.peaks (0.96, 2.43, 31.81 ppm; 5.10 A): 1 out of 7 assignments used, quality = 0.94: QD1 LEU 29 + HG2 MET 68 OK 94 95 100 100 2.6-3.8 10992/1.8=77...(15) HG3 ARG 35 - HG2 MET 68 poor 6 100 25 23 4.7-8.7 11527/8447=8...(5) HG3 ARG 35 - HB3 PRO 33 far 0 100 0 - 6.4-9.9 QG2 ILE 91 - HG2 MET 68 far 0 83 0 - 6.6-6.7 QG2 VAL 63 - HG2 MET 68 far 0 97 0 - 7.4-8.0 QG2 VAL 63 - HG2 MET 11 far 0 86 0 - 8.4-16.5 HB2 LEU 39 - HG2 MET 68 far 0 92 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9916 from aliabs.peaks (1.18, 2.43, 31.81 ppm; 6.14 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 69 + HG2 MET 68 OK 100 100 100 100 5.9-6.1 9914/1.8=85...(12) QD1 LEU 26 - HG2 MET 68 far 0 85 0 - 7.1-7.8 HG LEU 64 - HG2 MET 68 far 0 63 0 - 8.0-8.9 HB2 LEU 72 - HG2 MET 68 far 0 100 0 - 8.7-8.8 QG2 THR 92 - HG2 MET 68 far 0 83 0 - 8.9-9.3 Violated in 1 structures by 0.00 A. Peak 9918 from aliabs.peaks (8.58, 3.86, 55.29 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 72 + HA MET 68 OK 97 97 100 100 3.7-3.9 3.4/6719=85...(14) Violated in 0 structures by 0.00 A. Peak 9919 from aliabs.peaks (9.20, 1.02, 26.03 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.98: H TYR 112 + QD2 LEU 69 OK 98 98 100 100 2.9-3.5 9297=93, 4.5/8459=77...(17) Violated in 0 structures by 0.00 A. Peak 9920 from aliabs.peaks (7.32, 4.01, 58.18 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.97: H PHE 67 + HA LEU 69 OK 92 92 100 100 6.8-7.0 6681/2.9=91...(10) QD TYR 115 + HA LYS 114 OK 61 61 100 100 3.8-4.5 10199/3.0=99...(24) QD PHE 43 - HA GLU 37 poor 13 26 50 - 7.2-7.9 QD TYR 115 - HA LEU 69 far 0 96 0 - 9.1-9.9 QD PHE 43 - HA LYS 114 far 0 42 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 9921 from aliabs.peaks (7.13, 4.01, 58.18 ppm; 5.17 A): 2 out of 5 assignments used, quality = 0.81: H MET 68 + HA LEU 69 OK 62 63 100 99 5.2-5.3 6683/2.9=58...(14) QD TYR 117 + HA LYS 114 OK 51 61 100 84 3.8-5.5 2.7/9413=34, 2.7/9412=34...(7) QE PHE 45 - HA GLU 122 far 4 89 5 - 5.6-6.5 QE PHE 45 - HA LYS 114 far 0 58 0 - 7.4-9.9 QD TYR 117 - HA GLU 122 far 0 92 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 9922 from aliabs.peaks (8.02, 1.18, 23.77 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: H VAL 73 + QD1 LEU 69 OK 97 97 100 100 4.4-4.6 2179/8595=86...(15) H GLN 47 - QD1 LEU 26 far 0 31 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 9923 from aliabs.peaks (7.51, 1.18, 23.77 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: H TYR 70 + QD1 LEU 69 OK 100 100 100 100 4.4-4.4 6708=97, 3.6/2037=78...(16) H TYR 70 - QD1 LEU 26 far 0 57 0 - 7.0-7.8 HD1 TRP 88 - QD1 LEU 69 far 0 65 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 9926 from aliabs.peaks (7.52, 1.02, 26.03 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.96: H TYR 70 + QD2 LEU 69 OK 96 96 100 100 4.3-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 9927 from aliabs.peaks (6.84, 1.02, 26.03 ppm; 6.10 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.97: HZ2 TRP 88 + QD2 LEU 69 OK 97 100 100 97 5.7-6.0 ~9888=74, 8940/2.1=67...(6) QD PHE 67 - QD2 LEU 69 far 0 100 0 - 7.3-7.6 H LYS 76 - QD2 LEU 69 far 0 76 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9928 from aliabs.peaks (3.71, 1.18, 23.77 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.99: HA ILE 91 + QD1 LEU 69 OK 99 100 100 99 4.0-4.2 2987/9895=55...(16) HA LEU 108 + QD1 LEU 69 OK 62 65 100 95 3.7-4.3 8369/11376=44...(15) HA THR 107 - QD1 LEU 69 far 0 100 0 - 7.7-8.1 HB THR 74 - QD1 LEU 69 far 0 99 0 - 9.5-9.8 HA LEU 108 - QD1 LEU 26 far 0 31 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9929 from aliabs.peaks (3.23, 1.18, 23.77 ppm; 4.98 A): 3 out of 11 assignments used, quality = 0.87: HB2 TYR 112 + QD1 LEU 69 OK 63 63 100 100 3.7-4.3 2.7/8457=91, 8463/2.1=65...(16) HA VAL 73 + QD1 LEU 69 OK 53 71 75 100 5.5-5.7 3.2/8595=92, 3.0/9922=71...(19) HA LEU 39 + QD1 LEU 26 OK 28 32 100 86 4.0-4.9 3.8/8112=54, 3.0/2038=23...(10) HD3 ARG 55 - QD1 LEU 26 far 0 28 0 - 7.9-10.8 HG3 MET 46 - QD1 LEU 26 far 0 52 0 - 7.9-8.5 HD2 ARG 55 - QD1 LEU 26 far 0 35 0 - 8.2-11.2 HB2 TYR 112 - QD1 LEU 26 far 0 29 0 - 8.9-9.6 HB3 TYR 117 - QD1 LEU 69 far 0 97 0 - 9.4-10.0 HD3 ARG 89 - QD1 LEU 69 far 0 98 0 - 9.5-10.7 HD2 ARG 89 - QD1 LEU 69 far 0 76 0 - 9.7-10.7 HA LEU 39 - QD1 LEU 69 far 0 68 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 9930 from aliabs.peaks (2.42, 1.18, 23.77 ppm; 4.84 A): 1 out of 12 assignments used, quality = 0.96: HB ILE 91 + QD1 LEU 69 OK 96 97 100 99 2.6-2.8 3.2/9895=69, 2.1/9894=54...(17) HG3 GLN 25 - QD1 LEU 26 far 5 47 10 - 5.2-6.6 HG2 MET 59 - QD1 LEU 69 far 0 85 0 - 5.5-6.9 HG3 MET 59 - QD1 LEU 69 far 0 90 0 - 5.7-7.5 HG2 MET 68 - QD1 LEU 69 far 0 93 0 - 5.9-6.1 QE MET 46 - QD1 LEU 26 far 0 57 0 - 6.5-7.2 HG2 MET 68 - QD1 LEU 26 far 0 49 0 - 7.1-7.8 HG2 MET 46 - QD1 LEU 26 far 0 45 0 - 8.2-9.0 HG2 MET 59 - QD1 LEU 26 far 0 43 0 - 8.3-10.5 HG3 GLN 25 - QD1 LEU 69 far 0 90 0 - 8.5-9.7 HG3 MET 59 - QD1 LEU 26 far 0 47 0 - 8.7-11.3 QE MET 46 - QD1 LEU 69 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 9931 from aliabs.peaks (2.13, 1.18, 23.77 ppm; 4.77 A increased from 4.24 A): 2 out of 7 assignments used, quality = 0.96: HB VAL 73 + QD1 LEU 69 OK 93 93 100 100 5.0-5.2 2.1/8595=99, ~8597=64...(21) HG LEU 29 + QD1 LEU 26 OK 38 38 100 100 4.3-5.0 2.1/8075=93, 2.1/8074=86...(20) HB VAL 53 - QD1 LEU 26 far 0 57 0 - 5.5-6.1 HG2 GLN 111 - QD1 LEU 69 far 0 99 0 - 6.1-7.0 HG2 GLN 111 - QD1 LEU 26 far 0 56 0 - 8.2-10.1 HG LEU 29 - QD1 LEU 69 far 0 78 0 - 8.4-8.9 HB2 GLU 75 - QD1 LEU 69 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 9932 from aliabs.peaks (4.35, 1.18, 23.77 ppm; 4.96 A): 2 out of 7 assignments used, quality = 0.76: HA ILE 56 + QD1 LEU 26 OK 53 56 100 95 4.3-5.5 1479/10917=26...(17) HA ASP 65 + QD1 LEU 26 OK 49 49 100 100 3.8-4.3 10901/2.1=88...(21) HA ASP 65 - QD1 LEU 69 far 5 93 5 - 5.4-5.9 HA TYR 70 - QD1 LEU 69 far 0 100 0 - 5.6-5.7 HA ASN 96 - QD1 LEU 69 far 0 65 0 - 7.9-8.2 HA TYR 70 - QD1 LEU 26 far 0 57 0 - 9.0-9.9 HA ILE 56 - QD1 LEU 69 far 0 99 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 9933 from aliabs.peaks (4.22, 1.18, 23.77 ppm; 5.75 A increased from 4.84 A): 2 out of 5 assignments used, quality = 0.78: HA TRP 88 + QD1 LEU 69 OK 57 57 100 99 4.7-5.6 5.1/9880=64, 7.2/8458=44...(13) HA PHE 67 + QD1 LEU 26 OK 49 49 100 99 5.1-6.0 ~11233=72, ~10557=60...(13) HA PHE 43 - QD1 LEU 26 far 0 43 0 - 6.5-6.9 HA PHE 67 - QD1 LEU 69 far 0 93 0 - 6.6-6.8 HA LYS 93 - QD1 LEU 69 far 0 99 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 9934 from aliabs.peaks (1.67, 1.18, 23.77 ppm; 3.93 A): 5 out of 18 assignments used, quality = 1.00: HB2 LEU 95 + QD1 LEU 69 OK 98 100 100 98 4.0-4.2 3.1/9074=36, 3.0/9063=32...(25) HB2 MET 68 + QD1 LEU 69 OK 93 100 100 93 4.0-4.2 6685/6694=49...(14) HG LEU 26 + QD1 LEU 26 OK 41 41 100 100 2.1-2.1 2.1=100 HB3 LEU 26 + QD1 LEU 26 OK 37 37 100 100 1.9-2.2 3.2=100 HG LEU 97 + QD1 LEU 69 OK 28 93 50 59 4.3-4.7 2.1/9130=18...(11) HB VAL 71 - QD1 LEU 69 far 0 100 0 - 5.9-6.0 HB2 PRO 57 - QD1 LEU 69 far 0 96 0 - 7.0-7.4 HB2 LEU 95 - QD1 LEU 26 far 0 57 0 - 7.4-7.7 HB2 PRO 57 - QD1 LEU 26 far 0 51 0 - 7.5-8.5 HB2 MET 68 - QD1 LEU 26 far 0 58 0 - 8.3-8.9 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.8-9.6 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 8.8-10.1 HB2 LYS 114 - QD1 LEU 26 far 0 43 0 - 8.8-10.0 HD3 LYS 93 - QD1 LEU 69 far 0 100 0 - 8.9-9.7 HG LEU 26 - QD1 LEU 69 far 0 83 0 - 9.0-9.6 HB3 LEU 26 - QD1 LEU 69 far 0 76 0 - 9.5-10.0 HB VAL 71 - QD1 LEU 26 far 0 57 0 - 9.6-10.3 HG LEU 97 - QD1 LEU 26 far 0 49 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9935 from aliabs.peaks (0.33, 1.18, 23.77 ppm; 4.42 A increased from 3.93 A): 2 out of 3 assignments used, quality = 0.92: QD1 ILE 91 + QD1 LEU 69 OK 90 90 100 100 4.1-4.3 8593/8595=78...(17) QD2 LEU 42 + QD1 LEU 26 OK 23 37 100 62 3.7-4.4 8405/9899=24...(8) QD2 LEU 42 - QD1 LEU 69 far 0 76 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 9936 from aliabs.peaks (0.10, 1.18, 23.77 ppm; 5.62 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 73 + QD1 LEU 69 OK 81 81 100 100 5.2-5.4 2.1/8595=100...(21) QG1 VAL 73 - QD1 LEU 26 far 0 40 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9937 from aliabs.peaks (2.24, 4.35, 62.26 ppm; 4.85 A): 0 out of 1 assignment used, quality = 0.00: HG2 MET 113 - HA TYR 70 far 0 96 0 - 9.2-11.9 Violated in 20 structures by 5.57 A. Peak 9938 from aliabs.peaks (0.76, 1.67, 31.76 ppm; 5.03 A increased from 4.47 A): 1 out of 8 assignments used, quality = 0.96: QD1 LEU 72 + HB VAL 71 OK 96 96 100 100 4.5-4.8 10171/2.1=95...(18) QD2 LEU 108 - HB2 PRO 57 far 10 95 10 - 5.0-6.4 QG2 VAL 73 - HB VAL 71 far 0 92 0 - 6.0-6.1 QD1 LEU 108 - HB2 PRO 57 far 0 93 0 - 7.6-8.5 QD2 LEU 108 - HB VAL 71 far 0 100 0 - 8.3-10.1 QD1 LEU 108 - HB VAL 71 far 0 99 0 - 9.0-9.5 QD1 ILE 136 - HB2 ARG 145 far 0 43 0 - 9.7-20.3 QG2 VAL 73 - HB2 PRO 57 far 0 84 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9939 from aliabs.peaks (1.81, 0.25, 22.30 ppm; 3.63 A): 0 out of 7 assignments used, quality = 0.00: HB3 MET 68 - QG2 VAL 71 far 0 97 0 - 5.0-5.1 HB3 LEU 72 - QG2 VAL 71 far 0 100 0 - 5.3-5.5 HG LEU 72 - QG2 VAL 71 far 0 60 0 - 6.6-6.8 HD3 LYS 34 - QG2 VAL 71 far 0 96 0 - 7.4-8.5 HB2 ARG 124 - QG2 VAL 71 far 0 100 0 - 8.0-9.1 HD2 LYS 34 - QG2 VAL 71 far 0 85 0 - 8.1-9.0 HD3 LYS 36 - QG2 VAL 71 far 0 98 0 - 9.7-10.9 Violated in 20 structures by 0.85 A. Peak 9940 from aliabs.peaks (8.01, 0.59, 20.28 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QG1 VAL 71 OK 100 100 100 100 4.8-5.0 3.0/2103=97, 9905/2.1=80...(23) Violated in 0 structures by 0.00 A. Peak 9942 from aliabs.peaks (8.01, 1.18, 42.88 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + HB2 LEU 72 OK 100 100 100 100 2.9-3.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 9943 from aliabs.peaks (1.92, 0.77, 26.47 ppm; 3.76 A increased from 3.54 A): 1 out of 15 assignments used, quality = 0.98: QE MET 68 + QD1 LEU 72 OK 98 100 100 98 3.5-3.6 8425/10171=56...(13) HB ILE 101 - QD1 LEU 108 far 0 88 0 - 5.1-5.9 HB3 ARG 89 - QD1 LEU 108 far 0 81 0 - 5.4-6.1 HB2 ARG 89 - QD1 LEU 108 far 0 90 0 - 5.4-6.3 HB3 LYS 93 - QD1 LEU 72 far 0 63 0 - 5.6-6.1 HB2 MET 59 - QD1 LEU 108 far 0 97 0 - 6.2-6.9 HB3 LEU 69 - QD1 LEU 108 far 0 90 0 - 6.2-6.8 HG13 ILE 83 - QD1 LEU 108 far 0 94 0 - 6.2-7.6 HB3 LYS 93 - QD1 LEU 108 far 0 59 0 - 6.8-7.0 QE MET 68 - QD1 LEU 108 far 0 98 0 - 7.1-7.5 HB3 GLN 111 - QD1 LEU 108 far 0 77 0 - 7.3-7.8 HB2 LYS 86 - QD1 LEU 108 far 0 98 0 - 7.3-8.6 HB2 ARG 89 - QD1 LEU 72 far 0 93 0 - 7.6-8.9 HB3 LEU 69 - QD1 LEU 72 far 0 93 0 - 8.0-8.1 HB3 ARG 89 - QD1 LEU 72 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 9944 from aliabs.peaks (2.43, 0.77, 26.47 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.68: HB ILE 91 + QD1 LEU 108 OK 68 72 100 95 2.2-2.7 3.0/10173=52...(14) HG3 MET 59 - QD1 LEU 108 far 0 59 0 - 5.4-6.6 HB ILE 91 - QD1 LEU 72 far 0 76 0 - 5.6-5.8 HG2 MET 68 - QD1 LEU 72 far 0 100 0 - 7.4-7.6 HG2 MET 68 - QD1 LEU 108 far 0 98 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9945 from aliabs.peaks (2.54, 0.77, 26.47 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: HG3 MET 68 - QD1 LEU 72 far 0 100 0 - 6.8-7.1 HG3 MET 68 - QD1 LEU 108 far 0 98 0 - 8.7-9.3 Violated in 20 structures by 2.57 A. Peak 9947 from aliabs.peaks (0.61, 0.79, 22.25 ppm; 3.18 A): 4 out of 19 assignments used, quality = 0.99: QG1 VAL 71 + QD2 LEU 72 OK 88 89 100 99 2.4-2.7 2.1/8516=42, 8515=38...(24) QD1 LEU 132 + QD1 LEU 79 OK 70 71 100 98 2.9-3.4 10420=39, ~8738=32...(28) QD1 LEU 132 + QG1 VAL 80 OK 45 45 100 100 3.0-3.4 8755/2.1=72...(35) QD2 LEU 79 + QD1 LEU 79 OK 44 44 100 100 1.9-2.1 2.1=100 QG1 VAL 71 - QG2 THR 74 far 0 79 0 - 5.1-5.2 QD2 LEU 79 - QG1 VAL 80 far 0 26 0 - 5.2-5.8 QG1 VAL 71 - QD2 LEU 95 far 0 45 0 - 5.3-5.5 QD1 LEU 66 - QD2 LEU 95 far 0 54 0 - 5.4-5.7 QD2 LEU 79 - QG2 THR 74 far 0 59 0 - 5.8-6.3 QD1 LEU 66 - QD1 LEU 79 far 0 71 0 - 6.5-6.9 QG1 VAL 71 - QD2 LEU 126 far 0 53 0 - 7.3-7.7 QD1 LEU 66 - QG2 THR 74 far 0 90 0 - 7.4-8.0 QD1 LEU 132 - QG2 THR 74 far 0 90 0 - 7.7-8.0 QD2 LEU 79 - QD2 LEU 126 far 0 38 0 - 7.9-8.5 QD1 LEU 66 - QD2 LEU 72 far 0 98 0 - 8.0-8.3 QD1 LEU 132 - QD2 LEU 126 far 0 62 0 - 8.7-9.1 QD2 LEU 79 - QD2 LEU 95 far 0 32 0 - 8.8-9.3 QG1 VAL 71 - QD1 LEU 79 far 0 61 0 - 9.1-9.7 QD2 LEU 79 - QD2 LEU 72 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9948 from aliabs.peaks (0.11, 0.79, 22.25 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.93: QG1 VAL 73 + QG2 THR 74 OK 81 84 100 97 2.7-2.9 6778/6782=39...(20) QG1 VAL 73 + QD1 LEU 79 OK 63 65 100 97 2.2-3.0 8739/2.1=36, 8715/4.0=36...(22) QG1 VAL 73 - QD2 LEU 126 far 0 57 0 - 5.2-5.7 QG1 VAL 73 - QG1 VAL 80 far 0 41 0 - 6.3-6.5 QG1 VAL 73 - QD2 LEU 95 far 0 49 0 - 6.5-6.9 QG1 VAL 73 - QD2 LEU 72 far 0 93 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 9949 from aliabs.peaks (1.92, 0.79, 22.25 ppm; 3.14 A): 3 out of 32 assignments used, quality = 1.00: QE MET 68 + QD2 LEU 72 OK 98 100 100 98 1.6-1.7 8424=51, 9943/2.1=49...(19) HG13 ILE 83 + QD1 LEU 79 OK 60 70 100 86 2.3-2.8 1.8/2401=25, 2534/2.1=16...(20) QE MET 68 + QD2 LEU 95 OK 56 57 100 99 2.5-2.7 8424=47, 1996/8427=47...(29) HB3 LEU 132 - QG1 VAL 80 far 0 35 0 - 4.3-4.7 HG13 ILE 83 - QG1 VAL 80 far 0 44 0 - 4.4-5.5 HB3 LEU 69 - QD2 LEU 95 far 0 49 0 - 4.5-4.7 HB3 LEU 69 - QD1 LEU 79 far 0 65 0 - 5.7-6.3 HB3 LYS 93 - QD2 LEU 72 far 0 63 0 - 5.8-6.5 HB3 LEU 69 - QG2 THR 74 far 0 84 0 - 5.8-6.2 HB ILE 136 - QG1 VAL 80 far 0 38 0 - 6.2-6.6 HB3 LYS 93 - QD2 LEU 95 far 0 29 0 - 6.2-6.4 HB3 LEU 69 - QD2 LEU 72 far 0 93 0 - 6.3-6.6 HB3 LEU 132 - QD1 LEU 79 far 0 57 0 - 6.4-6.9 QE MET 68 - QG2 THR 74 far 0 93 0 - 6.8-7.2 HB2 MET 59 - QD2 LEU 95 far 0 56 0 - 6.8-8.7 HB ILE 136 - QD1 LEU 79 far 0 62 0 - 7.0-7.5 HB3 GLN 111 - QD1 LEU 79 far 0 54 0 - 7.1-8.0 HB3 GLN 111 - QD2 LEU 95 far 0 40 0 - 8.0-8.9 HG13 ILE 83 - QG2 THR 74 far 0 89 0 - 8.7-9.2 HB3 ARG 89 - QD2 LEU 95 far 0 43 0 - 8.7-9.4 HB2 ARG 89 - QD2 LEU 72 far 0 93 0 - 8.7-10.2 HB2 ARG 89 - QD2 LEU 95 far 0 49 0 - 8.8-9.5 HB3 ARG 89 - QD2 LEU 72 far 0 85 0 - 9.0-10.2 HB2 LYS 86 - QD1 LEU 79 far 0 75 0 - 9.0-10.0 QE MET 68 - QD1 LEU 79 far 0 74 0 - 9.1-9.6 HB ILE 101 - QD2 LEU 95 far 0 48 0 - 9.1-9.7 HB2 PRO 118 - QD1 LEU 79 far 0 69 0 - 9.5-11.1 QE MET 68 - QD2 LEU 126 far 0 65 0 - 9.6-10.1 HB2 GLN 62 - QD2 LEU 95 far 0 38 0 - 9.6-10.3 HB2 PRO 118 - QG2 THR 74 far 0 88 0 - 9.7-10.5 HB2 LYS 86 - QG1 VAL 80 far 0 48 0 - 9.8-10.3 HG13 ILE 83 - QD2 LEU 126 far 0 61 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9952 from aliabs.peaks (2.43, 0.79, 22.25 ppm; 3.76 A): 3 out of 17 assignments used, quality = 0.77: HG2 MET 68 + QD2 LEU 95 OK 58 58 100 100 3.7-3.8 8428=91, 1.8/8427=87...(24) HG3 GLU 131 + QG1 VAL 80 OK 28 28 100 100 2.5-4.3 ~8751=42, 2.9/10290=41...(24) HB ILE 91 + QD2 LEU 95 OK 25 32 100 76 3.7-4.0 2.1/8970=26, 3.0/8962=18...(13) HG2 MET 68 - QD2 LEU 72 far 0 100 0 - 4.9-5.0 HB ILE 91 - QD2 LEU 72 far 0 68 0 - 5.3-5.6 HB ILE 91 - QD1 LEU 79 far 0 44 0 - 6.6-6.9 HG3 GLN 133 - QG1 VAL 80 far 0 42 0 - 7.1-7.9 HG3 GLU 131 - QD1 LEU 79 far 0 46 0 - 7.9-10.6 HG2 GLN 133 - QG1 VAL 80 far 0 43 0 - 7.9-8.5 QE MET 46 - QD1 LEU 79 far 0 70 0 - 8.4-9.2 HB ILE 91 - QG2 THR 74 far 0 59 0 - 8.5-8.9 HG3 GLN 133 - QD1 LEU 79 far 0 68 0 - 8.8-10.0 HB3 PRO 118 - QD1 LEU 79 far 0 61 0 - 9.3-10.9 HG3 GLU 131 - QD2 LEU 126 far 0 39 0 - 9.4-11.4 QE MET 46 - QG2 THR 74 far 0 89 0 - 9.4-10.2 HB3 PRO 118 - QG2 THR 74 far 0 79 0 - 9.6-10.6 HG2 MET 68 - QG2 THR 74 far 0 94 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9953 from aliabs.peaks (2.57, 0.79, 22.25 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.77: HG3 MET 68 + QD2 LEU 72 OK 65 68 100 96 4.2-4.5 3.3/8424=43, ~9910=36...(12) HG3 MET 68 + QD2 LEU 95 OK 32 32 100 100 2.9-3.1 1.8/8428=80, 8427=56...(21) Violated in 0 structures by 0.00 A. Peak 9954 from aliabs.peaks (3.09, 0.79, 22.25 ppm; 4.33 A increased from 3.65 A): 3 out of 21 assignments used, quality = 0.97: HA2 GLY 78 + QG2 THR 74 OK 88 88 100 100 4.4-4.5 8705=73, 8607/3.2=58...(14) HA2 GLY 78 + QD2 LEU 126 OK 60 60 100 100 3.7-4.3 10256/2.1=88, ~10253=64...(18) HD2 ARG 109 + QD1 LEU 79 OK 43 50 90 96 2.3-5.2 5.2/9271=41, 1.8/9275=37...(24) HA2 GLY 78 - QD1 LEU 79 far 0 69 0 - 5.9-6.1 HA2 GLY 78 - QG1 VAL 80 far 0 43 0 - 5.9-6.1 HB3 ASN 96 - QD2 LEU 95 far 0 31 0 - 6.0-6.2 HB3 ASP 30 - QD2 LEU 72 far 0 85 0 - 6.1-6.8 HD2 ARG 109 - QG1 VAL 80 far 0 30 0 - 6.3-7.6 HB3 ASP 30 - QD2 LEU 95 far 0 43 0 - 6.4-7.1 HA ALA 105 - QD1 LEU 79 far 0 64 0 - 6.7-7.3 HE2 LYS 86 - QG1 VAL 80 far 0 26 0 - 6.7-7.3 HB3 TRP 88 - QD1 LEU 79 far 0 61 0 - 6.8-7.3 HA TYR 119 - QG2 THR 74 far 0 82 0 - 7.1-7.8 HB3 TRP 88 - QD2 LEU 95 far 0 45 0 - 7.1-8.8 HE3 LYS 86 - QG1 VAL 80 far 0 25 0 - 7.6-8.6 HA ALA 105 - QD2 LEU 95 far 0 48 0 - 8.0-8.7 HB3 ASN 96 - QD2 LEU 72 far 0 65 0 - 8.0-8.6 HB3 TRP 88 - QD2 LEU 72 far 0 89 0 - 8.7-10.1 HE2 LYS 86 - QD1 LEU 79 far 0 44 0 - 8.7-9.3 HE3 LYS 86 - QD1 LEU 79 far 0 42 0 - 9.3-10.7 HA TYR 119 - QD2 LEU 126 far 0 55 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9955 from aliabs.peaks (2.98, 0.79, 22.25 ppm; 4.10 A): 1 out of 27 assignments used, quality = 0.93: HA VAL 71 + QG2 THR 74 OK 93 93 100 100 3.7-3.9 8496=100, 8503/3.0=73...(12) HA VAL 71 - QD2 LEU 72 poor 20 100 20 - 4.7-4.8 HB3 PHE 67 - QD2 LEU 95 far 0 35 0 - 5.6-5.8 HB3 ASN 128 - QG1 VAL 80 far 0 34 0 - 5.6-6.9 HA VAL 82 - QD1 LEU 79 far 0 64 0 - 5.7-6.0 HE2 LYS 85 - QG1 VAL 80 far 0 25 0 - 6.0-9.0 HA VAL 82 - QG1 VAL 80 far 0 40 0 - 6.6-6.9 HB3 PHE 67 - QD2 LEU 72 far 0 73 0 - 6.9-7.4 HA VAL 71 - QD2 LEU 95 far 0 57 0 - 6.9-7.1 HA VAL 71 - QD2 LEU 126 far 0 65 0 - 7.1-7.5 HB2 ASP 30 - QD2 LEU 72 far 0 100 0 - 7.2-8.0 HE2 LYS 93 - QD2 LEU 72 far 0 68 0 - 7.3-9.2 HB2 ASP 30 - QD2 LEU 95 far 0 57 0 - 7.8-8.5 HB2 TYR 115 - QD1 LEU 79 far 0 46 0 - 8.3-9.3 HE2 LYS 85 - QD2 LEU 126 far 0 36 0 - 8.4-10.2 HE2 LYS 93 - QD2 LEU 95 far 0 32 0 - 8.5-9.8 HA VAL 82 - QG2 THR 74 far 0 82 0 - 8.6-8.8 HB2 PHE 106 - QD1 LEU 79 far 0 48 0 - 8.7-9.8 HB2 TYR 115 - QD2 LEU 95 far 0 34 0 - 9.0-10.5 HA VAL 82 - QD2 LEU 126 far 0 55 0 - 9.0-9.5 HE2 LYS 85 - QD1 LEU 79 far 0 42 0 - 9.0-11.0 HB3 PHE 67 - QG2 THR 74 far 0 64 0 - 9.1-9.5 HA VAL 71 - QD1 LEU 79 far 0 74 0 - 9.2-10.0 HA VAL 82 - QD2 LEU 72 far 0 92 0 - 9.4-9.7 HB2 TYR 115 - QG2 THR 74 far 0 61 0 - 9.4-10.5 HB3 ASN 128 - QD1 LEU 79 far 0 55 0 - 9.9-10.8 HA VAL 82 - QD2 LEU 95 far 0 48 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9956 from aliabs.peaks (3.19, 0.79, 22.25 ppm; 4.94 A increased from 3.95 A): 3 out of 15 assignments used, quality = 0.98: HA VAL 73 + QG2 THR 74 OK 89 89 100 100 4.8-4.9 3.6/6782=85, 3.0/8613=52...(18) HA VAL 73 + QD1 LEU 79 OK 70 70 100 100 4.9-5.4 8804/8616=62, ~8739=47...(16) HB3 TYR 117 + QD1 LEU 79 OK 31 46 70 98 4.6-6.1 ~8716=58, ~8716=56...(9) HA VAL 73 - QD2 LEU 72 far 0 97 0 - 6.0-6.0 HA VAL 73 - QD2 LEU 95 far 0 53 0 - 6.6-6.9 HA VAL 73 - QD2 LEU 126 far 0 61 0 - 6.9-7.6 HB3 TYR 117 - QG2 THR 74 far 0 61 0 - 8.2-9.1 HB3 TYR 117 - QG1 VAL 80 far 0 28 0 - 8.6-10.4 HA VAL 73 - QG1 VAL 80 far 0 44 0 - 8.9-9.1 HD2 ARG 140 - QD1 LEU 79 far 0 44 0 - 9.7-12.6 HA LEU 39 - QD2 LEU 95 far 0 54 0 - 9.7-10.0 HD3 ARG 141 - QG1 VAL 80 far 0 38 0 - 9.8-13.0 HA LEU 39 - QG2 THR 74 far 0 90 0 - 9.8-10.2 HD3 ARG 140 - QD1 LEU 79 far 0 44 0 - 9.9-12.0 HD2 ARG 141 - QG1 VAL 80 far 0 42 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 9957 from aliabs.peaks (3.99, 0.77, 26.47 ppm; 4.18 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 69 - QD1 LEU 108 far 0 90 0 - 5.1-5.7 HA GLU 75 - QD1 LEU 72 far 0 95 0 - 5.3-5.5 HA LEU 69 - QD1 LEU 72 far 0 93 0 - 5.9-5.9 HB2 SER 103 - QD1 LEU 108 far 0 83 0 - 6.8-7.4 HB3 SER 100 - QD1 LEU 108 far 0 83 0 - 9.0-9.9 HA MET 113 - QD1 LEU 108 far 0 98 0 - 9.2-9.9 Violated in 20 structures by 0.38 A. Peak 9958 from aliabs.peaks (3.98, 0.79, 22.25 ppm; 3.58 A): 5 out of 26 assignments used, quality = 0.94: HA3 GLY 94 + QD2 LEU 72 OK 65 68 100 96 1.9-2.0 1.8/9053=58, 9258/2.1=57...(12) HB3 SER 127 + QG1 VAL 80 OK 42 42 100 100 3.1-4.0 9991/2.1=68, ~8747=44...(16) HA LEU 69 + QD2 LEU 95 OK 35 35 100 100 2.6-2.8 2.9/8466=61, 9066/2.1=55...(29) HA MET 113 + QD1 LEU 79 OK 32 65 50 97 3.5-4.7 8729/2.1=49, 3.0/9316=43...(21) HA3 GLY 94 + QD2 LEU 95 OK 29 32 100 90 2.9-3.0 3.5/7119=52, 3.0/9049=28...(14) HA LEU 69 - QD2 LEU 72 poor 15 73 20 - 4.1-4.4 HA GLU 75 - QD2 LEU 126 far 0 66 0 - 4.7-5.2 HA GLU 75 - QG2 THR 74 far 0 93 0 - 5.4-5.4 HB3 SER 127 - QD2 LEU 126 far 0 59 0 - 5.9-7.1 HB3 SER 138 - QG1 VAL 80 far 0 41 0 - 6.0-6.4 HA LEU 69 - QG2 THR 74 far 0 64 0 - 6.2-6.6 HA PHE 106 - QD1 LEU 79 far 0 38 0 - 6.5-7.6 HA LEU 69 - QD1 LEU 79 far 0 48 0 - 6.6-7.1 HA GLU 75 - QD2 LEU 72 far 0 100 0 - 6.7-6.9 HB3 SER 127 - QD1 LEU 79 far 0 68 0 - 6.7-8.2 HB2 SER 138 - QG1 VAL 80 far 0 42 0 - 6.9-7.5 HA LYS 114 - QD1 LEU 79 far 0 62 0 - 7.3-8.2 HB3 SER 127 - QG2 THR 74 far 0 86 0 - 7.6-8.4 HA MET 113 - QG2 THR 74 far 0 84 0 - 8.0-8.7 HA MET 113 - QG1 VAL 80 far 0 41 0 - 8.4-9.4 HA GLU 122 - QG2 THR 74 far 0 54 0 - 8.6-9.4 HA GLU 122 - QD2 LEU 126 far 0 34 0 - 8.7-9.8 HB3 SER 138 - QD1 LEU 79 far 0 65 0 - 9.5-10.2 HA3 GLY 94 - QG2 THR 74 far 0 59 0 - 9.7-10.1 HA GLU 75 - QD2 LEU 95 far 0 57 0 - 9.9-10.1 HA GLU 75 - QD1 LEU 79 far 0 75 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9959 from aliabs.peaks (7.22, 0.77, 26.47 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.67: HE3 TRP 88 + QD1 LEU 108 OK 67 67 100 99 1.8-2.1 2.5/9916=62...(24) HE3 TRP 88 - QD1 LEU 72 far 0 71 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 9960 from aliabs.peaks (6.54, 0.77, 26.47 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.87: HZ3 TRP 88 + QD1 LEU 108 OK 87 87 100 100 3.1-3.7 2.5/9914=86, ~10226=53...(24) HZ3 TRP 88 - QD1 LEU 72 far 0 90 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 9961 from aliabs.peaks (8.60, 0.77, 23.82 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: H LEU 72 + QG2 VAL 73 OK 99 99 100 100 4.4-4.5 3.0/2179=95...(20) H LEU 72 - QD2 LEU 108 far 0 78 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 9962 from aliabs.peaks (6.96, 0.80, 22.30 ppm; 4.22 A): 1 out of 11 assignments used, quality = 0.53: QD TYR 112 + QD1 LEU 79 OK 53 53 100 99 1.8-2.9 4.9/9316=39, 8717/2.1=36...(20) QD TYR 112 - QG2 THR 74 far 0 68 0 - 5.3-5.9 QD TYR 112 - QD2 LEU 95 far 0 38 0 - 5.4-5.7 QD PHE 38 - QG2 THR 74 far 0 83 0 - 6.3-6.9 QD TYR 112 - QD2 LEU 72 far 0 59 0 - 7.0-7.5 QD TYR 112 - QG1 VAL 80 far 0 36 0 - 7.9-8.4 QD PHE 38 - QD2 LEU 95 far 0 48 0 - 8.2-8.3 QD PHE 38 - QD2 LEU 72 far 0 73 0 - 8.5-8.7 QD TYR 112 - QD2 LEU 126 far 0 53 0 - 8.7-9.5 QD PHE 38 - QD2 LEU 126 far 0 66 0 - 9.9-10.4 QD PHE 23 - QD2 LEU 95 far 0 61 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9968 from aliabs.peaks (0.79, 3.98, 59.14 ppm; 5.04 A increased from 4.48 A): 3 out of 10 assignments used, quality = 1.00: QG2 THR 74 + HA GLU 75 OK 99 99 100 99 5.4-5.4 2200/6794=84, ~6792=55...(7) QD1 LEU 72 + HA GLU 75 OK 72 73 100 99 5.3-5.5 8633/2205=64, ~11608=48...(12) QD2 LEU 126 + HA GLU 75 OK 38 95 100 41 4.7-5.2 8672/8683=40 QD2 LEU 72 - HA GLU 75 far 0 100 0 - 6.7-6.9 QD1 LEU 79 - HA LYS 114 far 0 36 0 - 7.3-8.2 QG2 VAL 73 - HA GLU 75 far 0 81 0 - 7.6-7.7 QD1 ILE 136 - HA LYS 114 far 0 27 0 - 8.0-9.4 QG2 VAL 73 - HA LYS 114 far 0 24 0 - 9.8-10.4 QD2 LEU 95 - HA GLU 75 far 0 100 0 - 9.9-10.1 QD1 LEU 79 - HA GLU 75 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9969 from aliabs.peaks (0.78, 2.29, 36.56 ppm; 3.97 A): 5 out of 37 assignments used, quality = 1.00: QD1 LEU 72 + HG3 GLU 75 OK 98 98 100 100 1.8-2.1 8633/1.8=73...(22) QD2 LEU 72 + HG3 GLU 75 OK 95 96 100 100 3.5-3.8 ~8633=49, 2.1/8642=44...(20) QG2 THR 74 + HG3 GLU 120 OK 45 67 100 68 2.9-4.5 8618/3.8=33, 9438/4.9=17...(10) QG2 THR 74 + HG2 GLU 120 OK 39 63 95 65 1.9-5.1 8618/3.8=33, 9438/4.9=17...(8) QG1 VAL 80 + HG2 GLU 131 OK 36 36 100 100 1.7-4.2 2.1/8751=42, ~9563=35...(22) QD2 LEU 126 - HG3 GLU 120 poor 18 51 40 86 4.3-5.7 2.1/9494=42, ~9494=25...(12) QD1 LEU 72 - HG2 GLU 90 far 2 36 5 - 4.1-5.9 QD2 LEU 126 - HG2 GLU 120 far 0 48 0 - 4.9-7.0 QG2 VAL 73 - HG2 GLU 120 far 0 84 0 - 5.2-7.6 QG2 VAL 73 - HG2 GLU 90 far 0 38 0 - 5.4-8.3 QD1 LEU 79 - HG2 GLU 120 far 0 65 0 - 5.5-7.4 QD2 LEU 72 - HG2 GLU 90 far 0 34 0 - 5.8-7.9 QG2 VAL 73 - HG3 GLU 75 far 0 99 0 - 5.8-6.2 QD1 ILE 136 - HG2 GLU 131 far 0 68 0 - 5.8-7.5 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 5.9-7.1 QG2 THR 74 - HG3 GLU 75 far 0 81 0 - 6.0-6.6 QD2 LEU 95 - HG2 GLU 90 far 0 29 0 - 6.5-8.7 QD1 LEU 79 - HG3 GLU 120 far 0 69 0 - 6.6-7.7 QG2 VAL 73 - HG3 GLU 120 far 0 89 0 - 6.7-7.9 QD2 LEU 95 - HG3 GLU 75 far 0 87 0 - 6.9-7.2 QD2 LEU 126 - HG3 GLU 75 far 0 63 0 - 7.5-8.1 QD2 LEU 108 - HG2 GLU 90 far 0 27 0 - 7.8-8.8 QD1 LEU 79 - HG2 GLU 131 far 0 50 0 - 7.9-9.6 QG1 VAL 80 - HG2 GLU 120 far 0 48 0 - 8.3-9.8 QG1 VAL 80 - HG3 GLU 120 far 0 51 0 - 8.3-9.0 QD1 LEU 79 - HG2 GLU 90 far 0 27 0 - 8.5-10.8 QD1 LEU 108 - HG3 GLU 75 far 0 93 0 - 8.8-9.3 QD1 LEU 79 - HG3 GLU 75 far 0 83 0 - 9.1-10.0 QD2 LEU 108 - HG3 GLU 75 far 0 83 0 - 9.2-10.8 QG2 THR 74 - HG2 GLU 90 far 0 26 0 - 9.2-12.1 QD1 ILE 136 - HG2 GLU 120 far 0 86 0 - 9.3-11.1 QD2 LEU 72 - HG2 GLU 120 far 0 79 0 - 9.5-12.3 QD2 LEU 126 - HG2 GLU 131 far 0 36 0 - 9.6-10.1 QD1 LEU 72 - HG2 GLU 120 far 0 82 0 - 9.7-12.6 QD1 ILE 136 - HG3 GLU 142 far 0 75 0 - 9.8-12.8 QD2 LEU 95 - HG2 GLU 120 far 0 69 0 - 9.9-12.4 QD1 ILE 136 - HG3 GLU 120 far 0 90 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9970 from aliabs.peaks (1.53, 2.29, 36.56 ppm; 3.93 A): 2 out of 18 assignments used, quality = 0.94: HD2 LYS 76 + HG3 GLU 75 OK 92 93 100 99 3.2-3.8 2295/2237=37...(22) QB ALA 135 + HG2 GLU 131 OK 32 65 65 75 3.9-6.5 4.0/9639=35...(7) HG3 LYS 76 - HG3 GLU 75 far 10 100 10 - 4.5-5.1 HB3 LEU 79 - HG2 GLU 120 far 3 67 5 - 4.3-6.5 HG3 LYS 76 - HG2 GLU 90 far 2 38 5 - 3.0-5.7 HB3 LEU 79 - HG3 GLU 120 far 0 71 0 - 5.0-6.2 HD2 LYS 76 - HG2 GLU 90 far 0 33 0 - 5.1-6.8 HB2 LYS 123 - HG2 GLU 120 far 0 73 0 - 5.8-7.4 HB2 LYS 123 - HG3 GLU 120 far 0 77 0 - 6.0-6.8 HB3 LEU 79 - HG2 GLU 131 far 0 52 0 - 7.1-9.7 HG2 LYS 93 - HG2 GLU 90 far 0 35 0 - 7.2-8.7 HB2 GLU 122 - HG3 GLU 120 far 0 90 0 - 7.8-8.8 HB2 GLU 122 - HG2 GLU 120 far 0 86 0 - 7.8-9.5 HG3 LYS 85 - HG2 GLU 90 far 0 39 0 - 7.9-9.2 QB ALA 135 - HG3 GLU 142 far 0 72 0 - 8.6-11.4 QB ALA 135 - HG2 GLU 120 far 0 83 0 - 9.6-11.2 HG3 LYS 85 - HG3 GLU 75 far 0 100 0 - 9.7-10.3 QB ALA 135 - HG3 GLU 120 far 0 87 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 9971 from aliabs.peaks (0.24, 2.29, 36.56 ppm; 6.62 A increased from 5.30 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 71 + HG3 GLU 75 OK 100 100 100 100 6.2-6.4 2.1/8643=100, ~8631=84...(11) QG2 VAL 71 - HG2 GLU 120 far 0 86 0 - 7.6-10.3 QG2 VAL 71 - HG3 GLU 120 far 0 90 0 - 8.9-10.2 QG2 VAL 71 - HG2 GLU 90 far 0 39 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 9972 from aliabs.peaks (0.25, 2.20, 36.56 ppm; 5.39 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 71 - HG2 GLU 75 far 0 100 0 - 7.3-7.6 Violated in 20 structures by 2.07 A. Peak 9973 from aliabs.peaks (2.30, 4.37, 44.28 ppm; 4.85 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 81 + HA3 GLY 77 OK 100 100 100 100 3.4-3.6 8773=100, 1.8/8768=96...(16) HG3 GLU 75 - HA3 GLY 77 far 0 99 0 - 7.9-8.5 HG2 GLU 120 - HA3 GLY 77 far 0 95 0 - 8.5-11.2 HG3 GLU 120 - HA3 GLY 77 far 0 99 0 - 8.6-10.1 HG2 GLU 90 - HA3 GLY 77 far 0 76 0 - 9.6-11.8 HG2 GLU 131 - HA3 GLY 77 far 0 78 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 9975 from aliabs.peaks (6.44, 0.80, 22.65 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.98: HH2 TRP 88 + QD1 LEU 79 OK 98 99 100 99 1.9-2.5 2.5/8720=70, 2.4/9935=37...(21) HH2 TRP 88 - QG2 THR 74 far 0 85 0 - 6.9-7.2 HH2 TRP 88 - QD2 LEU 95 far 0 96 0 - 7.0-7.5 HH2 TRP 88 - QD2 LEU 72 far 0 73 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 9976 from aliabs.peaks (6.56, 0.80, 22.65 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 117 - QD1 LEU 79 far 0 100 0 - 5.4-6.4 QE TYR 117 - QG2 THR 74 far 0 87 0 - 8.3-9.1 Violated in 20 structures by 1.71 A. Peak 9977 from aliabs.peaks (6.85, 0.80, 22.65 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.91: HZ2 TRP 88 + QD1 LEU 79 OK 91 93 100 98 1.8-2.1 2.5/8721=61, 8718/2.1=41...(21) QD PHE 67 - QD2 LEU 95 far 0 89 0 - 5.0-5.5 QD PHE 67 - QD2 LEU 72 far 0 65 0 - 5.3-5.7 QD PHE 67 - QG2 THR 74 far 0 77 0 - 7.3-8.0 HZ2 TRP 88 - QG2 THR 74 far 0 77 0 - 8.3-8.7 HZ2 TRP 88 - QD2 LEU 95 far 0 89 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 9978 from aliabs.peaks (6.94, 0.80, 22.65 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.97: QD TYR 112 + QD1 LEU 79 OK 97 97 100 99 1.8-2.9 8717/2.1=68...(21) QD TYR 112 - QG2 THR 74 far 0 82 0 - 5.3-5.9 QD TYR 112 - QD2 LEU 95 far 0 94 0 - 5.4-5.7 QD TYR 112 - QD2 LEU 72 far 0 70 0 - 7.0-7.5 QD PHE 23 - QD2 LEU 95 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9979 from aliabs.peaks (7.13, 0.80, 22.65 ppm; 4.04 A): 1 out of 9 assignments used, quality = 0.58: H MET 68 + QD2 LEU 95 OK 58 59 100 99 3.5-3.7 4.3/8466=52, 4.4/8427=50...(17) QD TYR 117 - QD1 LEU 79 far 0 96 0 - 4.7-5.4 H MET 68 - QD2 LEU 72 far 0 40 0 - 5.3-5.7 QD TYR 117 - QG2 THR 74 far 0 80 0 - 7.2-7.9 QD PHE 106 - QD1 LEU 79 far 0 100 0 - 7.6-8.6 H MET 68 - QG2 THR 74 far 0 49 0 - 8.4-8.6 QE PHE 45 - QG2 THR 74 far 0 77 0 - 8.7-9.7 HZ PHE 106 - QD1 LEU 79 far 0 100 0 - 9.5-10.9 QE PHE 45 - QD1 LEU 79 far 0 93 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9980 from aliabs.peaks (7.31, 0.80, 22.65 ppm; 5.43 A increased from 5.11 A): 2 out of 11 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 95 OK 98 98 100 100 5.4-5.6 6659/8443=91, 11231=85...(16) H GLU 81 + QD1 LEU 79 OK 77 78 100 98 5.1-5.4 ~6860=56, 8778/3.1=53...(10) H GLU 81 - QG2 THR 74 far 0 62 0 - 7.0-7.3 QD TYR 115 - QD1 LEU 79 far 0 100 0 - 7.4-8.1 H ASP 30 - QD2 LEU 95 far 0 98 0 - 7.5-8.1 H PHE 67 - QD2 LEU 72 far 0 75 0 - 7.6-7.9 H ASP 30 - QD2 LEU 72 far 0 75 0 - 8.1-8.9 QE PHE 106 - QD1 LEU 79 far 0 76 0 - 8.2-9.2 QD TYR 115 - QD2 LEU 95 far 0 98 0 - 8.4-9.4 H PHE 67 - QG2 THR 74 far 0 87 0 - 9.0-9.2 QD TYR 115 - QG2 THR 74 far 0 87 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9981 from aliabs.peaks (6.56, 0.64, 26.93 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + QD2 LEU 79 OK 99 100 100 99 2.8-4.1 2.2/8716=76...(8) Violated in 0 structures by 0.00 A. Peak 9982 from aliabs.peaks (-1.12, 0.80, 22.65 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 82 + QD1 LEU 79 OK 98 99 100 99 3.7-4.0 8828/8720=51...(17) QG1 VAL 82 - QD2 LEU 95 far 0 96 0 - 6.5-7.0 QG1 VAL 82 - QD2 LEU 72 far 0 72 0 - 7.0-7.3 QG1 VAL 82 - QG2 THR 74 far 0 84 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 9983 from aliabs.peaks (0.60, 3.13, 67.65 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HA VAL 80 OK 100 100 100 100 2.4-2.7 8755/2426=86...(33) Violated in 0 structures by 0.00 A. Peak 9984 from aliabs.peaks (0.69, 0.91, 24.85 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 83 + QG2 VAL 80 OK 99 100 100 99 2.9-3.3 10004/8755=62...(23) QD2 LEU 87 - QG2 VAL 80 far 0 63 0 - 7.6-9.6 HB3 LEU 116 - QG2 VAL 80 far 0 96 0 - 9.0-9.7 Violated in 3 structures by 0.00 A. Peak 9986 from aliabs.peaks (1.36, 0.91, 24.85 ppm; 4.07 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 132 + QG2 VAL 80 OK 97 97 100 100 3.7-3.9 2.1/8755=95, 2.1/9596=86...(23) HB VAL 82 - QG2 VAL 80 far 0 71 0 - 6.4-6.5 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 9987 from aliabs.peaks (1.95, 0.91, 24.85 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 132 + QG2 VAL 80 OK 96 96 100 100 2.9-3.1 1.8/8754=79, 3.2/8755=67...(32) HG13 ILE 83 - QG2 VAL 80 far 0 81 0 - 4.6-5.6 HB ILE 136 - QG2 VAL 80 far 0 92 0 - 6.7-7.0 HB2 PRO 118 - QG2 VAL 80 far 0 83 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 9988 from aliabs.peaks (4.01, 1.83, 30.54 ppm; 4.34 A): 3 out of 7 assignments used, quality = 1.00: HB3 SER 127 + HB VAL 80 OK 96 96 100 100 2.3-3.3 9521/2.1=76...(11) HA LEU 69 + HB3 MET 68 OK 90 90 100 100 4.4-4.5 2.9/6686=69, ~6685=47...(19) HA GLU 81 + HB VAL 80 OK 80 81 100 99 4.0-4.2 2.9/6873=75, 9970/2.1=56...(9) HB2 SER 138 - HB2 ARG 141 far 0 92 0 - 6.2-7.0 HB3 SER 138 - HB2 ARG 141 far 0 93 0 - 6.3-7.6 HA MET 113 - HB VAL 80 far 0 97 0 - 9.3-10.5 HB3 SER 138 - HB VAL 80 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9989 from aliabs.peaks (2.30, 0.81, 21.79 ppm; 3.31 A): 4 out of 19 assignments used, quality = 0.91: HG2 GLU 131 + QG1 VAL 80 OK 68 81 85 99 1.7-4.2 2.9/8759=42...(24) HG3 GLU 75 + QD2 LEU 72 OK 45 47 100 97 3.5-3.8 ~8633=33, 8642/2.1=33...(19) HG3 GLU 120 + QG2 THR 74 OK 31 62 95 53 2.9-4.5 4.9/9438=14...(11) HG2 GLU 120 + QG2 THR 74 OK 26 57 95 47 1.9-5.1 4.9/9438=14, 3.8/8618=12...(9) HG3 GLU 120 - QD2 LEU 126 far 0 95 0 - 4.3-5.7 HG2 GLU 120 - QD2 LEU 126 far 0 89 0 - 4.9-7.0 HG3 GLU 81 - QG1 VAL 80 far 0 100 0 - 5.1-5.3 HG2 GLU 90 - QD2 LEU 72 far 0 31 0 - 5.8-7.9 HG3 GLU 75 - QG2 THR 74 far 0 62 0 - 6.0-6.6 HG3 GLU 81 - QD2 LEU 126 far 0 96 0 - 6.9-7.4 HB3 MET 113 - QG1 VAL 80 far 0 73 0 - 7.4-9.9 HG3 GLU 75 - QD2 LEU 126 far 0 95 0 - 7.5-8.1 HG2 GLU 120 - QG1 VAL 80 far 0 96 0 - 8.3-9.8 HG3 GLU 120 - QG1 VAL 80 far 0 99 0 - 8.3-9.0 HG3 GLU 81 - QG2 THR 74 far 0 64 0 - 9.0-9.2 HG2 GLU 90 - QG2 THR 74 far 0 43 0 - 9.2-12.1 HB3 MET 113 - QG2 THR 74 far 0 40 0 - 9.3-10.9 HG2 GLU 120 - QD2 LEU 72 far 0 42 0 - 9.5-12.3 HG2 GLU 131 - QD2 LEU 126 far 0 74 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9990 from aliabs.peaks (2.45, 0.81, 21.79 ppm; 4.17 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 2.5-4.3 2.9/8759=66, 8750/2.1=54...(27) HB3 GLU 131 + QG1 VAL 80 OK 85 85 100 100 3.7-4.6 1.8/8759=83, 9557=52...(27) HG2 MET 68 - QD2 LEU 72 far 0 33 0 - 4.9-5.0 HB2 ASP 65 - QD2 LEU 72 far 0 25 0 - 5.6-7.3 HG3 GLU 131 - QD2 LEU 126 far 0 95 0 - 9.4-11.4 HG2 MET 68 - QG2 THR 74 far 0 45 0 - 9.7-9.9 HB3 GLU 131 - QD2 LEU 126 far 0 78 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9991 from aliabs.peaks (3.98, 0.91, 24.85 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.94: HB3 SER 127 + QG2 VAL 80 OK 94 95 100 100 1.8-3.5 1.8/8747=73, 9521=68...(16) HA MET 113 - QG2 VAL 80 far 0 92 0 - 6.2-7.3 HB3 SER 138 - QG2 VAL 80 far 0 92 0 - 8.1-8.4 HB2 SER 138 - QG2 VAL 80 far 0 93 0 - 9.2-9.6 HA LYS 114 - QG2 VAL 80 far 0 89 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 9992 from aliabs.peaks (4.63, 0.91, 24.85 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 129 + QG2 VAL 80 OK 100 100 100 100 4.1-4.4 9591/9596=82...(12) HA ARG 124 - QG2 VAL 80 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9993 from aliabs.peaks (4.64, 0.81, 21.79 ppm; 4.34 A increased from 3.66 A): 2 out of 5 assignments used, quality = 0.95: HA ARG 124 + QD2 LEU 126 OK 93 93 100 100 3.9-4.3 10671/2.1=75, 10673=74...(23) HA ARG 124 + QG2 THR 74 OK 35 60 60 98 4.7-5.2 3.0/9481=39, 3.0/9476=34...(14) HA PRO 129 - QG1 VAL 80 far 0 99 0 - 6.1-6.3 HA ASN 139 - QG1 VAL 80 far 0 97 0 - 9.0-9.6 HA LEU 87 - QD2 LEU 72 far 0 48 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 9994 from aliabs.peaks (3.51, 1.74, 29.11 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 77 + HB2 GLU 81 OK 97 97 100 100 3.9-4.1 8769/3.0=67, 8771/3.0=49...(23) HA2 GLY 77 + HB3 GLU 81 OK 82 82 100 100 4.2-4.5 8769/3.0=67, 8771/3.0=49...(23) Violated in 0 structures by 0.00 A. Peak 9995 from aliabs.peaks (0.81, 2.15, 35.27 ppm; 6.48 A increased from 6.10 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 81 OK 100 100 100 100 6.3-6.4 9969/1.8=99...(6) QD2 LEU 126 + HG2 GLU 81 OK 74 100 100 74 6.0-6.5 8761/8768=42...(5) QG2 THR 74 - HG2 GLU 81 far 0 98 0 - 8.0-8.4 QD1 LEU 79 - HG2 GLU 81 far 0 97 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 9996 from aliabs.peaks (0.79, 2.29, 35.27 ppm; 5.73 A): 1 out of 6 assignments used, quality = 0.91: QG1 VAL 80 + HG3 GLU 81 OK 91 92 100 99 5.1-5.3 4.2/6880=79...(8) QD2 LEU 126 - HG3 GLU 81 far 0 92 0 - 6.9-7.4 QD1 LEU 79 - HG3 GLU 81 far 0 99 0 - 8.0-8.2 QG2 VAL 73 - HG3 GLU 81 far 0 85 0 - 8.6-8.8 QG2 THR 74 - HG3 GLU 81 far 0 99 0 - 9.0-9.2 QD1 ILE 136 - HG3 GLU 81 far 0 90 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9997 from aliabs.peaks (0.80, 4.03, 58.92 ppm; 4.68 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 80 + HA GLU 81 OK 100 100 100 100 3.5-3.8 6874/2.9=84, 9953=56...(17) QD1 LEU 79 - HA GLU 81 far 0 100 0 - 6.7-6.9 QD1 ILE 136 - HA GLU 81 far 0 63 0 - 7.4-7.9 QD2 LEU 126 - HA GLU 81 far 0 100 0 - 7.6-8.0 QG2 THR 74 - HA GLU 81 far 0 100 0 - 8.9-9.1 HG LEU 42 - HA GLU 37 far 0 66 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9998 from aliabs.peaks (7.22, -1.11, 18.38 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.78: HE3 TRP 88 + QG1 VAL 82 OK 78 78 100 100 2.7-3.1 2.5/9984=86...(14) Violated in 0 structures by 0.00 A. Peak 9999 from aliabs.peaks (7.30, 0.44, 24.59 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.96: QD TYR 115 + HG2 LYS 114 OK 89 89 100 100 3.4-5.1 10260/2.9=83...(34) H GLU 81 + QG2 VAL 82 OK 65 65 100 100 4.5-4.7 3.4/6896=95, 2.9/8820=63...(19) QE PHE 106 - HG2 LYS 114 far 0 73 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 10000 from aliabs.peaks (7.18, 0.44, 24.59 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.91: QE TYR 115 + HG2 LYS 114 OK 91 91 100 100 3.7-5.0 9358=91, 10265/1.8=83...(27) Violated in 0 structures by 0.00 A. Peak 10001 from aliabs.peaks (8.01, 0.44, 24.59 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QG2 VAL 82 OK 100 100 100 100 4.1-4.3 3.0/8804=83...(16) Violated in 0 structures by 0.00 A. Peak 10002 from aliabs.peaks (8.25, 0.44, 24.59 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.92: H THR 74 + QG2 VAL 82 OK 92 92 100 100 4.7-4.9 3.6/8804=92, 4.4/8585=86...(11) Violated in 0 structures by 0.00 A. Peak 10003 from aliabs.peaks (8.36, 0.44, 24.59 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.83: H GLY 78 + QG2 VAL 82 OK 83 83 100 100 3.4-4.1 8561/8585=82...(10) H LEU 116 - HG2 LYS 114 far 4 75 5 - 5.8-6.9 H LEU 116 - QG2 VAL 82 far 0 89 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10004 from aliabs.peaks (6.52, -1.11, 18.38 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 88 + QG1 VAL 82 OK 99 99 100 100 3.5-4.0 2.5/9975=100...(15) Violated in 0 structures by 0.00 A. Peak 10005 from aliabs.peaks (6.44, -1.11, 18.38 ppm; 5.97 A): 1 out of 1 assignment used, quality = 0.93: HH2 TRP 88 + QG1 VAL 82 OK 93 93 100 100 4.1-4.2 2.5/8828=98, 2.4/9984=95...(16) Violated in 0 structures by 0.00 A. Peak 10006 from aliabs.peaks (3.13, 0.44, 24.59 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 79 + QG2 VAL 82 OK 99 99 100 100 3.3-3.6 8715/8797=68, 8714=66...(11) HA VAL 80 - QG2 VAL 82 far 0 100 0 - 5.8-6.1 HA ALA 105 - QG2 VAL 82 far 0 60 0 - 6.7-7.2 HD2 ARG 109 - HG2 LYS 114 far 0 67 0 - 6.9-8.4 HD2 ARG 109 - QG2 VAL 82 far 0 81 0 - 7.6-9.1 HB2 TYR 70 - QG2 VAL 82 far 0 93 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 10007 from aliabs.peaks (2.39, -1.11, 18.38 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.97: HB ILE 91 + QG1 VAL 82 OK 97 97 100 100 4.0-4.4 3.2/11029=96...(22) HG2 MET 59 - QG1 VAL 82 far 0 100 0 - 9.7-11.8 HG3 MET 59 - QG1 VAL 82 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10008 from aliabs.peaks (2.27, 0.44, 24.59 ppm; 5.28 A increased from 4.69 A): 4 out of 11 assignments used, quality = 1.00: HG3 GLU 90 + QG2 VAL 82 OK 90 93 100 97 4.3-5.5 10972/8800=56...(11) HG3 GLU 75 + QG2 VAL 82 OK 84 87 100 96 5.3-5.9 6810/8823=62...(12) HG3 GLU 81 + QG2 VAL 82 OK 78 78 100 100 5.4-5.6 1.8/8782=77, 3.7/8820=59...(22) HB3 MET 113 + HG2 LYS 114 OK 74 91 95 85 2.7-6.0 4.7/7406=64, 3699/3.6=33...(5) HG2 GLU 90 - QG2 VAL 82 poor 20 100 20 - 4.1-6.6 HG2 MET 113 - HG2 LYS 114 poor 14 69 30 69 3.4-7.5 3713/7406=41...(5) HG2 GLU 120 - QG2 VAL 82 far 0 96 0 - 6.5-8.6 HG2 MET 113 - QG2 VAL 82 far 0 83 0 - 7.4-11.0 HG3 GLU 120 - QG2 VAL 82 far 0 87 0 - 7.7-8.5 HB3 MET 113 - QG2 VAL 82 far 0 100 0 - 8.5-10.7 HG2 GLU 131 - QG2 VAL 82 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 10009 from aliabs.peaks (0.12, 2.99, 66.39 ppm; 5.67 A increased from 5.34 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 73 + HA VAL 82 OK 100 100 100 100 5.2-5.5 8585/2492=100...(28) QG1 VAL 73 + HA VAL 71 OK 42 57 75 99 6.1-6.4 6778/6772=81...(6) Violated in 0 structures by 0.00 A. Peak 10010 from aliabs.peaks (0.93, 0.44, 24.59 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.85: QG2 ILE 91 + QG2 VAL 82 OK 85 85 100 100 3.5-3.8 3.3/8813=69, 8811/2.1=65...(28) HB2 LEU 108 - QG2 VAL 82 far 0 100 0 - 6.0-7.0 QG2 VAL 80 - QG2 VAL 82 far 0 81 0 - 6.2-6.5 QG1 VAL 53 - HG2 LYS 114 far 0 85 0 - 8.0-9.4 HB2 LEU 108 - HG2 LYS 114 far 0 90 0 - 8.5-11.4 HB2 LEU 64 - HG2 LYS 114 far 0 87 0 - 10.0-12.4 QG2 VAL 80 - HG2 LYS 114 far 0 67 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 10011 from aliabs.peaks (-1.12, 3.67, 64.81 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA ILE 83 OK 99 99 100 100 3.1-3.4 8824=99, 6907/2.9=86...(20) Violated in 0 structures by 0.00 A. Peak 10012 from aliabs.peaks (-1.12, 0.86, 16.44 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 ILE 83 OK 100 100 100 100 4.5-4.8 9988/2515=84...(22) Violated in 0 structures by 0.00 A. Peak 10013 from aliabs.peaks (1.38, 3.67, 64.81 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.93: HB VAL 82 + HA ILE 83 OK 93 93 100 100 4.3-4.4 2.1/9988=81, 6906/2.9=75...(18) HB2 ARG 109 - HA ILE 83 far 10 96 10 - 4.4-6.5 HG2 LYS 86 - HA ILE 83 far 0 95 0 - 5.4-6.7 HG LEU 132 - HA ILE 83 far 0 100 0 - 8.6-9.0 HD3 LYS 76 - HA ILE 83 far 0 89 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10014 from aliabs.peaks (1.52, 3.67, 64.81 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.85: QB ALA 135 + HA ILE 83 OK 85 85 100 100 4.1-4.3 10017/2515=76...(17) HG3 LYS 85 - HA ILE 83 far 0 97 0 - 6.0-6.4 HG3 LYS 76 - HA ILE 83 far 0 93 0 - 8.4-8.9 Violated in 4 structures by 0.01 A. Peak 10015 from aliabs.peaks (1.52, 1.77, 38.66 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 135 + HB ILE 83 OK 90 90 100 100 1.8-1.9 10017/2.1=94, 9643=85...(22) HG3 LYS 85 - HB ILE 83 far 0 99 0 - 6.3-6.8 HB3 LEU 79 - HB ILE 83 far 0 65 0 - 6.4-7.0 HG3 LYS 76 - HB ILE 83 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10016 from aliabs.peaks (0.56, 1.77, 38.66 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 10017 from aliabs.peaks (1.53, 0.86, 16.44 ppm; 2.76 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 135 + QG2 ILE 83 OK 99 99 100 99 2.0-2.4 10319=74, 9643/2.1=43...(23) HB3 LEU 79 - QG2 ILE 83 far 0 89 0 - 6.7-7.2 HG3 LYS 85 - QG2 ILE 83 far 0 100 0 - 6.8-7.1 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10018 from aliabs.peaks (0.41, 0.68, 15.18 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QD1 ILE 83 OK 100 100 100 100 3.4-3.8 2.1/10004=93...(20) QG2 VAL 82 - QD1 ILE 83 far 0 65 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 10019 from aliabs.peaks (0.10, 0.68, 15.18 ppm; 5.72 A): 1 out of 1 assignment used, quality = 0.84: QG1 VAL 73 + QD1 ILE 83 OK 84 85 100 99 4.4-5.1 9597/10004=71...(12) Violated in 0 structures by 0.00 A. Peak 10020 from aliabs.peaks (-1.12, 0.68, 15.18 ppm; 4.82 A increased from 4.53 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 ILE 83 OK 100 100 100 100 4.3-4.9 6907/6914=77...(20) Violated in 1 structures by 0.00 A. Peak 10021 from aliabs.peaks (1.00, 0.68, 15.18 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 136 + QD1 ILE 83 OK 99 99 100 100 1.9-2.8 1.8/10003=82...(24) QD2 LEU 69 - QD1 ILE 83 far 0 73 0 - 7.1-7.5 QD1 LEU 116 - QD1 ILE 83 far 0 97 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 10022 from aliabs.peaks (1.55, 0.68, 15.18 ppm; 3.07 A): 3 out of 8 assignments used, quality = 1.00: QB ALA 135 + QD1 ILE 83 OK 98 98 100 100 2.1-2.6 10317=94, 9998/2541=58...(23) HG2 ARG 109 + QD1 ILE 83 OK 89 92 100 97 1.9-3.0 9861/2.1=37...(30) HB3 LEU 79 + QD1 ILE 83 OK 46 100 50 92 3.5-4.3 9599/10018=24...(27) HG3 LYS 85 - QD1 ILE 83 far 0 87 0 - 6.8-7.5 HD2 LYS 85 - QD1 ILE 83 far 0 85 0 - 8.1-9.2 HD3 LYS 85 - QD1 ILE 83 far 0 65 0 - 8.5-9.8 HG3 LYS 76 - QD1 ILE 83 far 0 93 0 - 8.5-9.2 HB2 LEU 126 - QD1 ILE 83 far 0 81 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 10023 from aliabs.peaks (1.66, 0.68, 15.18 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HG13 ILE 136 + QD1 ILE 83 OK 99 100 100 100 2.7-3.7 1.8/10021=66...(20) HG2 ARG 140 - QD1 ILE 83 far 0 99 0 - 6.9-7.9 HB2 LYS 114 - QD1 ILE 83 far 0 96 0 - 8.8-10.0 HG2 ARG 124 - QD1 ILE 83 far 0 99 0 - 10.0-11.5 Violated in 1 structures by 0.00 A. Peak 10024 from aliabs.peaks (0.57, 0.68, 15.18 ppm; 3.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 42 - QD1 ILE 83 far 0 78 0 - 9.8-10.7 Violated in 20 structures by 7.24 A. Peak 10025 from aliabs.peaks (1.38, 0.68, 15.18 ppm; 4.10 A increased from 3.64 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 132 + QD1 ILE 83 OK 99 99 100 100 3.7-3.9 2.1/10004=97...(14) HB VAL 82 + QD1 ILE 83 OK 94 99 95 100 3.9-4.7 6906/6914=61...(20) HB2 ARG 109 + QD1 ILE 83 OK 79 100 80 100 3.9-5.1 3.6/10030=56...(18) HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 8.1-9.2 HG LEU 116 - QD1 ILE 83 far 0 85 0 - 8.8-10.0 HB2 LEU 69 - QD1 ILE 83 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10026 from aliabs.peaks (2.81, 0.86, 16.44 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.76: HB2 ASN 139 + QG2 ILE 83 OK 76 85 100 90 3.2-3.5 9729=44, 3.5/9733=42...(10) HB3 ASN 139 - QG2 ILE 83 far 0 100 0 - 4.1-4.4 HB3 ASN 84 - QG2 ILE 83 far 0 90 0 - 4.5-5.9 HG3 GLN 111 - QG2 ILE 83 far 0 73 0 - 9.9-11.9 Violated in 3 structures by 0.00 A. Peak 10027 from aliabs.peaks (3.13, 0.86, 16.44 ppm; 4.24 A increased from 3.57 A): 2 out of 5 assignments used, quality = 1.00: HA VAL 80 + QG2 ILE 83 OK 100 100 100 100 3.9-4.2 8742/2541=81...(17) HD2 ARG 109 + QG2 ILE 83 OK 87 87 100 100 3.2-4.6 3.6/11043=49, ~10030=43...(20) HA LEU 79 - QG2 ILE 83 far 0 98 0 - 6.3-6.6 HB3 PHE 106 - QG2 ILE 83 far 0 99 0 - 6.5-8.3 HA ALA 105 - QG2 ILE 83 far 0 68 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 10028 from aliabs.peaks (2.77, 0.68, 15.18 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.48: HG3 MET 113 + QD1 ILE 83 OK 48 65 90 81 2.8-6.2 3.3/11045=62...(4) HB3 ASN 84 - QD1 ILE 83 far 0 89 0 - 5.6-7.1 HB3 ASN 139 - QD1 ILE 83 far 0 63 0 - 6.9-7.5 HB3 ASP 137 - QD1 ILE 83 far 0 89 0 - 7.5-8.3 HG3 GLN 111 - QD1 ILE 83 far 0 98 0 - 9.2-10.8 HE2 LYS 114 - QD1 ILE 83 far 0 96 0 - 9.3-12.2 HB2 ASN 128 - QD1 ILE 83 far 0 63 0 - 9.6-10.2 Violated in 2 structures by 0.13 A. Peak 10029 from aliabs.peaks (3.12, 0.68, 15.18 ppm; 3.27 A): 3 out of 5 assignments used, quality = 1.00: HD2 ARG 109 + QD1 ILE 83 OK 96 99 100 98 2.1-3.5 1.8/10030=53...(26) HA VAL 80 + QD1 ILE 83 OK 96 97 100 100 1.7-2.4 8742=79, 2426/9984=48...(22) HA LEU 79 + QD1 ILE 83 OK 40 85 55 85 3.4-4.3 4.8/8742=26, 3.7/2542=21...(16) HA ALA 105 - QD1 ILE 83 far 0 90 0 - 7.3-8.0 HB3 PHE 106 - QD1 ILE 83 far 0 100 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 10030 from aliabs.peaks (3.33, 0.68, 15.18 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 109 + QD1 ILE 83 OK 99 99 100 100 1.9-4.0 9274=86, 1.8/10008=39...(23) HB2 TRP 88 - QD1 ILE 83 far 0 90 0 - 7.5-8.2 Violated in 3 structures by 0.01 A. Peak 10031 from aliabs.peaks (4.08, 0.68, 15.18 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 132 + QD1 ILE 83 OK 99 99 100 100 3.2-3.8 4511/10004=92...(10) HB THR 110 - QD1 ILE 83 far 0 73 0 - 7.1-8.7 HD3 PRO 118 - QD1 ILE 83 far 0 99 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 10033 from aliabs.peaks (3.97, 3.67, 64.81 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.72: HA LYS 86 + HA ILE 83 OK 72 73 100 99 3.3-3.9 3.0/10048=71, 10050=56...(12) HA PHE 106 - HA ILE 83 far 0 89 0 - 6.4-7.2 HB3 SER 138 - HA ILE 83 far 0 68 0 - 7.2-8.1 HB2 SER 138 - HA ILE 83 far 0 71 0 - 7.4-8.4 HA MET 113 - HA ILE 83 far 0 68 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 10034 from aliabs.peaks (3.30, 3.67, 64.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + HA ILE 83 OK 94 95 100 100 5.6-7.0 5.3/8914=91...(7) HD3 ARG 109 + HA ILE 83 OK 76 76 100 100 4.2-7.4 10009/2539=80...(12) Violated in 0 structures by 0.00 A. Peak 10035 from aliabs.peaks (3.10, 3.67, 64.81 ppm; 5.79 A increased from 4.88 A): 2 out of 5 assignments used, quality = 0.90: HD2 ARG 109 + HA ILE 83 OK 72 99 75 98 5.7-6.9 10737/8834=55...(12) HA VAL 80 + HA ILE 83 OK 65 65 100 100 5.3-5.6 2505/3.0=60, 6918/3.6=54...(14) HA ALA 105 - HA ILE 83 far 5 100 5 - 6.3-7.0 HB3 PHE 106 - HA ILE 83 far 0 87 0 - 7.9-10.1 HA2 GLY 78 - HA ILE 83 far 0 68 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 10036 from aliabs.peaks (4.26, 0.86, 16.44 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 135 + QG2 ILE 83 OK 100 100 100 100 3.4-3.9 2.1/10017=96, ~9643=53...(28) HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.2-6.5 HA ARG 141 - QG2 ILE 83 far 0 71 0 - 9.1-9.5 HA3 GLY 78 - QG2 ILE 83 far 0 89 0 - 9.3-9.6 HA GLU 142 - QG2 ILE 83 far 0 93 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 10037 from aliabs.peaks (4.44, 0.86, 16.44 ppm; 4.03 A increased from 3.79 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.6-3.9 8855=96, 2.9/6925=64...(21) Violated in 0 structures by 0.00 A. Peak 10038 from aliabs.peaks (4.27, 0.68, 15.18 ppm; 5.23 A increased from 4.92 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 135 + QD1 ILE 83 OK 97 97 100 100 4.9-5.2 2.1/10443=99...(18) HA3 GLY 78 - QD1 ILE 83 far 0 99 0 - 6.6-7.4 HA SER 138 - QD1 ILE 83 far 0 100 0 - 8.6-9.1 HA ARG 140 - QD1 ILE 83 far 0 78 0 - 9.1-9.8 HA PRO 118 - QD1 ILE 83 far 0 73 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 10039 from aliabs.peaks (6.84, 0.68, 15.18 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + QD1 ILE 83 OK 100 100 100 100 2.8-3.6 2.8/10024=53, 10067=45...(28) H LYS 76 - QD1 ILE 83 far 0 81 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10040 from aliabs.peaks (3.68, 4.43, 55.60 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 83 + HA ASN 84 OK 99 99 100 100 4.7-4.7 4.8=100 HA ILE 136 - HA ASN 84 far 0 65 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 10041 from aliabs.peaks (4.06, 4.43, 55.60 ppm; 5.76 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.63: HA GLU 81 + HA ASN 84 OK 63 63 100 100 5.3-5.6 8844/4.5=73, 8842/4.5=70...(8) HA LEU 132 - HA ASN 84 far 0 83 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 10042 from aliabs.peaks (1.53, 4.43, 55.60 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 135 + HA ASN 84 OK 98 98 100 100 3.0-3.6 10017/10016=83...(15) HG3 LYS 85 - HA ASN 84 far 0 100 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 10043 from aliabs.peaks (1.54, 2.72, 37.77 ppm; 5.44 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 135 + HB2 ASN 84 OK 100 100 100 100 3.5-4.5 9645/1.8=96, 10538=93...(9) HG3 LYS 85 + HB2 ASN 84 OK 99 99 100 100 3.7-5.2 6962/2560=81, 8864=71...(13) HB3 LEU 79 - HB2 ASN 84 far 0 95 0 - 8.9-11.1 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.9-11.0 HG2 ARG 109 - HB2 ASN 84 far 0 68 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 10044 from aliabs.peaks (1.53, 2.79, 37.77 ppm; 4.80 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 135 + HB3 ASN 84 OK 96 96 100 100 2.9-4.3 9645=85, 8848/3.5=78...(13) HG3 LYS 85 + HB3 ASN 84 OK 88 100 90 98 4.0-6.0 8864/1.8=80, 6962/4.7=65...(10) HB2 LYS 123 - HB3 TYR 119 far 3 69 5 - 5.3-7.2 HB2 GLU 122 - HB3 TYR 119 far 0 76 0 - 5.9-6.8 HB3 LEU 79 - HB3 ASN 84 far 0 76 0 - 8.8-10.9 HB3 LEU 79 - HB3 TYR 119 far 0 51 0 - 9.2-10.1 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 10045 from aliabs.peaks (0.84, 2.79, 37.77 ppm; 5.40 A): 2 out of 3 assignments used, quality = 0.91: QG2 ILE 83 + HB3 ASN 84 OK 76 76 100 100 4.5-5.9 8855/3.0=92, 4.3/6931=79...(7) HG LEU 42 + HB3 TYR 119 OK 63 63 100 100 4.8-5.4 2.1/8148=97, ~8149=77...(18) HB3 LEU 42 - HB3 TYR 119 far 0 43 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 10046 from aliabs.peaks (0.72, 1.72, 31.43 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LYS 85 OK 100 100 100 100 1.6-3.0 10065=44, 2809/6996=43...(38) QD2 LEU 87 + HB2 LYS 85 OK 96 96 100 100 1.9-3.5 8904/2.9=50...(40) Violated in 0 structures by 0.00 A. Peak 10047 from aliabs.peaks (0.71, 1.86, 31.43 ppm; 3.89 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HB3 LYS 85 OK 94 95 100 100 2.5-3.9 8891=43, 8860/2.9=41...(34) QD2 LEU 87 + HB3 LYS 85 OK 90 100 90 100 3.0-5.0 8904/2.9=57, 2.1/8891=40...(37) QD1 LEU 87 + HB3 LYS 76 OK 82 82 100 100 2.5-3.2 10772/1.8=74...(33) QD2 LEU 87 + HB3 LYS 76 OK 68 91 75 100 2.9-5.4 8897=63, ~10772=50...(35) QD1 ILE 83 - HB3 LYS 76 far 0 47 0 - 7.5-8.3 QD1 ILE 83 - HB3 LYS 85 far 0 57 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 10048 from aliabs.peaks (0.72, 1.33, 25.93 ppm; 3.95 A increased from 3.51 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HG2 LYS 85 OK 99 99 100 100 3.2-3.9 8860/2573=43...(46) QD2 LEU 87 + HG2 LYS 85 OK 40 100 40 100 4.4-5.0 8904/2573=55...(48) Violated in 0 structures by 0.00 A. Peak 10049 from aliabs.peaks (0.72, 1.53, 25.93 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + HG3 LYS 85 OK 100 100 100 100 3.2-3.7 8904/2574=42...(55) QD1 LEU 87 + HG3 LYS 85 OK 99 99 100 100 1.9-2.6 10048/1.8=49...(53) Violated in 0 structures by 0.00 A. Peak 10050 from aliabs.peaks (2.74, 1.57, 28.74 ppm; 5.67 A increased from 5.04 A): 2 out of 6 assignments used, quality = 0.96: HB2 ASN 84 + HD2 LYS 85 OK 81 87 95 99 4.6-6.4 8864/3.0=85, 8862/5.2=56...(9) HB2 ASN 84 + HD3 LYS 85 OK 78 79 100 99 4.9-5.9 8864/3.0=85, 8862/5.2=56...(9) HE3 LYS 76 - HD2 LYS 85 poor 19 85 35 65 4.8-7.7 8864/3.0=25, ~8864=19...(8) HE3 LYS 76 - HD3 LYS 85 poor 13 77 30 55 5.1-9.0 8864/3.0=25, ~8864=19...(6) HE2 LYS 76 - HD2 LYS 85 far 5 93 5 - 6.2-8.1 HE2 LYS 76 - HD3 LYS 85 far 0 86 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 10051 from aliabs.peaks (0.73, 1.57, 28.74 ppm; 3.92 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HD2 LYS 85 OK 99 100 100 99 2.1-3.6 10048/3.0=38...(32) QD1 LEU 87 + HD3 LYS 85 OK 94 95 100 99 2.2-3.8 10048/3.0=38...(30) QD2 LEU 87 + HD2 LYS 85 OK 71 90 80 99 3.8-5.0 10041/3.0=32...(29) QD2 LEU 87 + HD3 LYS 85 OK 20 83 25 98 3.0-5.5 10041/3.0=32...(30) Violated in 0 structures by 0.00 A. Peak 10052 from aliabs.peaks (0.73, 2.94, 41.80 ppm; 4.40 A increased from 3.70 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HE3 LYS 85 OK 99 100 100 99 1.9-4.5 10048/3.5=42...(30) QD1 LEU 87 + HE2 LYS 85 OK 98 98 100 99 1.9-4.7 10048/3.5=42...(29) QD2 LEU 87 + HE3 LYS 85 OK 31 90 35 99 3.7-6.3 10041/3.5=34...(30) QD2 LEU 87 - HE2 LYS 85 poor 17 87 20 - 4.1-6.5 QD2 LEU 87 - HE2 LYS 93 far 0 86 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 10053 from aliabs.peaks (4.24, 3.06, 42.04 ppm; 5.08 A increased from 4.51 A): 3 out of 9 assignments used, quality = 0.94: HA LYS 85 + HE2 LYS 86 OK 77 100 100 77 4.4-5.0 8861/4.9=42, 3.6/2758=39...(6) HA LYS 85 + HE3 LYS 86 OK 55 100 75 74 3.9-6.2 8861/4.9=42, 3.6/2758=32...(6) HA ALA 135 + HE2 LYS 86 OK 41 65 85 73 5.3-5.9 2.1/10325=67...(4) HA ALA 135 - HE3 LYS 86 far 0 65 0 - 5.8-7.5 HA GLU 142 - HE3 LYS 86 far 0 93 0 - 7.3-9.7 HA GLU 142 - HE2 LYS 86 far 0 93 0 - 8.9-10.0 HA ARG 141 - HE3 LYS 86 far 0 100 0 - 9.1-11.5 HA ALA 134 - HE2 LYS 86 far 0 78 0 - 9.5-10.2 HA ALA 134 - HE3 LYS 86 far 0 78 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 10054 from aliabs.peaks (0.44, 4.64, 53.94 ppm; 5.63 A increased from 5.00 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HA LEU 87 OK 100 100 100 100 4.6-5.6 2.1/10056=93...(23) Violated in 1 structures by 0.00 A. Peak 10055 from aliabs.peaks (0.34, 4.64, 53.94 ppm; 5.92 A increased from 5.57 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HA LEU 87 OK 100 100 100 100 4.7-5.7 10066/4.0=85...(8) HG2 LYS 123 + HA ARG 124 OK 48 79 70 87 6.2-6.6 ~7542=65, ~7543=62 Violated in 0 structures by 0.00 A. Peak 10056 from aliabs.peaks (-1.13, 4.64, 53.94 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 82 + HA LEU 87 OK 96 96 100 100 3.7-4.4 8827=84, 8808/3.0=82...(23) QG1 VAL 82 - HA ASN 139 far 0 41 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 10059 from aliabs.peaks (-1.11, 0.71, 22.08 ppm; 4.46 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD2 LEU 87 OK 100 100 100 100 1.6-4.4 8883/2.1=80, 8808/3.1=78...(41) Violated in 0 structures by 0.00 A. Peak 10060 from aliabs.peaks (0.34, 0.71, 22.08 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.89: QD1 ILE 91 + QD2 LEU 87 OK 74 99 75 100 2.5-4.8 2.1/10771=70...(24) QD2 LEU 42 + QD2 LEU 39 OK 60 61 100 97 2.2-2.7 8122=61, 2.1/11439=33...(20) HG2 LYS 123 - QD2 LEU 39 far 0 72 0 - 8.3-10.0 QD1 ILE 91 - QD2 LEU 39 far 0 70 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 10061 from aliabs.peaks (0.42, 1.31, 26.06 ppm; 5.05 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 82 + HG LEU 87 OK 92 92 100 100 3.2-3.9 8882/2.1=99...(41) QD2 LEU 132 + HG LEU 79 OK 80 80 100 100 2.8-3.7 8738/2.1=96, 10979=89...(26) QG2 VAL 82 - HG LEU 79 far 0 77 0 - 5.8-6.2 HG2 LYS 114 - HG LEU 79 far 0 57 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10062 from aliabs.peaks (-1.13, 1.31, 26.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 82 + HG LEU 87 OK 96 96 100 100 3.6-4.0 10055/2.1=100...(30) QG1 VAL 82 + HG LEU 79 OK 82 82 100 100 5.9-6.2 9982/2.1=100, ~8616=94...(13) Violated in 0 structures by 0.00 A. Peak 10064 from aliabs.peaks (4.23, 0.72, 25.72 ppm; 5.33 A increased from 4.26 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 85 + QD1 LEU 87 OK 100 100 100 100 4.0-5.3 8904/2.1=97, 3.0/8907=82...(34) Violated in 0 structures by 0.00 A. Peak 10065 from aliabs.peaks (1.73, 0.72, 25.72 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.99: HB2 LYS 85 + QD1 LEU 87 OK 90 90 100 100 1.6-3.0 1.8/8891=38, 2.9/8860=37...(38) HB3 GLU 81 + QD1 LEU 87 OK 86 99 100 87 3.4-3.8 3.0/8781=40, 3.0/8789=31...(15) HB2 GLU 81 - QD1 LEU 87 far 0 100 0 - 4.9-5.3 HG3 ARG 89 - QD1 LEU 87 far 0 97 0 - 5.7-8.6 HB3 ARG 109 - QD1 LEU 87 far 0 95 0 - 8.6-11.3 HD2 LYS 93 - QD1 LEU 87 far 0 63 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 10066 from aliabs.peaks (0.34, 0.72, 25.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + QD1 LEU 87 OK 100 100 100 100 3.5-4.2 8813/8882=59...(23) Violated in 1 structures by 0.01 A. Peak 10067 from aliabs.peaks (1.44, 4.19, 60.27 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 91 + HA TRP 88 OK 100 100 100 100 1.8-2.2 1.8/8989=78, 2.1/8991=76...(19) HG3 LYS 86 - HA TRP 88 far 0 76 0 - 7.7-8.6 HB3 LYS 123 - HA PHE 38 far 0 36 0 - 7.9-10.1 HB3 LEU 66 - HA PHE 38 far 0 21 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 10068 from aliabs.peaks (1.14, 4.19, 60.27 ppm; 4.59 A increased from 4.08 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 105 + HA TRP 88 OK 97 97 100 100 4.3-4.4 9211/3.0=79...(12) QG2 THR 92 + HA TRP 88 OK 93 93 100 100 4.2-4.7 7076/7063=60...(13) HG2 LYS 76 - HA TRP 88 far 0 78 0 - 6.0-6.8 HD2 LYS 123 - HA PHE 38 far 0 24 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 10069 from aliabs.peaks (0.75, 3.31, 29.06 ppm; 5.40 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 108 + HB2 TRP 88 OK 97 97 100 100 4.3-6.0 10226/4.2=70, ~10168=57...(15) QD1 LEU 108 + HB2 TRP 88 OK 90 90 100 100 1.8-3.4 9221/9211=88...(19) QG2 VAL 73 + HB2 TRP 88 OK 39 73 60 88 5.8-6.7 9266/3.0=34, 8555/6.4=30...(9) QD1 LEU 87 - HB2 TRP 88 far 0 76 0 - 6.7-8.0 QD1 LEU 72 - HB2 TRP 88 far 0 81 0 - 8.4-9.2 QD1 ILE 136 - HB2 TRP 88 far 0 65 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10070 from aliabs.peaks (7.79, 6.83, 113.40 ppm; 5.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 10071 from aliabs.peaks (4.46, 3.23, 43.17 ppm; 4.92 A increased from 4.15 A): 2 out of 4 assignments used, quality = 0.77: HA ASP 137 + HD2 ARG 140 OK 52 52 100 100 2.4-5.1 10498/2.9=78...(15) HA ASP 137 + HD3 ARG 140 OK 52 52 100 100 2.6-5.2 10498/2.9=78...(15) HA SER 103 - HD3 ARG 89 far 0 95 0 - 7.4-12.1 HA SER 103 - HD2 ARG 89 far 0 72 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 10072 from aliabs.peaks (2.76, 2.02, 28.78 ppm; 3.99 A): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + HB2 GLU 90 OK 94 100 100 94 1.9-3.8 10276/1.8=34, 10211=26...(15) HE3 LYS 76 + HB2 GLU 90 OK 94 100 100 94 2.1-3.9 10276/1.8=34, 10211=26...(15) HE2 LYS 76 + HB3 GLU 90 OK 74 84 100 88 2.3-3.5 10276=27, 10211/1.8=23...(12) HE3 LYS 76 + HB3 GLU 90 OK 73 83 100 87 2.4-4.3 10276=26, 10211/1.8=24...(12) Violated in 0 structures by 0.00 A. Peak 10073 from aliabs.peaks (2.76, 2.27, 36.00 ppm; 3.52 A): 4 out of 8 assignments used, quality = 0.97: HE3 LYS 76 + HG3 GLU 90 OK 66 73 100 91 2.0-3.5 10210=32, 1.8/10210=23...(18) HE2 LYS 76 + HG2 GLU 90 OK 65 99 75 87 3.5-4.8 10210/1.8=23, 10210=22...(15) HE2 LYS 76 + HG3 GLU 90 OK 63 70 100 90 1.9-3.8 10210=31, 1.8/10210=24...(17) HE3 LYS 76 + HG2 GLU 90 OK 26 100 30 86 3.5-4.9 10210/1.8=24...(15) HE2 LYS 76 - HG3 GLU 75 poor 9 37 25 - 3.7-5.5 HE3 LYS 76 - HG3 GLU 75 far 2 38 5 - 3.4-5.8 HB3 ASP 137 - HG3 GLU 142 far 0 74 0 - 8.2-11.2 HB3 ASN 84 - HG3 GLU 142 far 0 41 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 10074 from aliabs.peaks (0.72, 4.08, 58.53 ppm; 5.96 A increased from 5.30 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HA GLU 90 OK 99 99 100 100 5.8-6.0 8954/2.9=94, 8898/3.0=93...(11) QD1 LEU 87 + HA GLU 90 OK 25 99 25 100 6.5-7.4 ~11404=72, ~8954=71...(15) QD2 LEU 39 - HA GLN 25 far 0 38 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 10075 from aliabs.peaks (0.34, 4.08, 58.53 ppm; 6.73 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA GLU 90 OK 100 100 100 100 4.4-4.8 2986/3.6=100...(19) Violated in 0 structures by 0.00 A. Peak 10076 from aliabs.peaks (0.72, 2.02, 28.78 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 87 + HB2 GLU 90 OK 95 96 100 99 3.6-4.3 8898=72, 8954/2917=43...(24) QD1 LEU 87 + HB2 GLU 90 OK 89 100 90 99 4.2-5.3 2.1/8898=63...(23) QD2 LEU 87 - HB3 GLU 90 far 0 76 0 - 4.8-5.3 QD1 LEU 87 - HB3 GLU 90 far 0 84 0 - 5.1-6.3 Violated in 0 structures by 0.00 A. Peak 10077 from aliabs.peaks (0.33, 2.02, 28.78 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.98: QD1 ILE 91 + HB2 GLU 90 OK 92 92 100 100 2.4-4.2 7059/2923=72...(14) QD1 ILE 91 + HB3 GLU 90 OK 72 72 100 100 3.6-4.3 7059/4.7=69, 8955/3.9=51...(11) Violated in 0 structures by 0.00 A. Peak 10078 from aliabs.peaks (6.45, 0.94, 17.96 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.90: HH2 TRP 88 + QG2 ILE 91 OK 90 90 100 100 4.0-4.7 2.4/8999=92, 4.3/8998=68...(8) Violated in 0 structures by 0.00 A. Peak 10079 from aliabs.peaks (8.02, 0.94, 17.96 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.97: H VAL 73 + QG2 ILE 91 OK 97 97 100 100 2.0-2.5 8996/2989=82...(27) Violated in 0 structures by 0.00 A. Peak 10081 from aliabs.peaks (1.62, 3.66, 66.86 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.85: HB2 LEU 97 + HA THR 92 OK 85 85 100 100 4.5-4.6 1.8/10102=80...(36) HG LEU 108 - HA THR 92 far 0 89 0 - 5.3-6.1 HB3 LEU 64 - HA THR 92 far 0 100 0 - 7.5-8.7 HB2 LEU 87 - HA THR 92 far 0 100 0 - 9.7-11.8 Violated in 4 structures by 0.01 A. Peak 10082 from aliabs.peaks (1.74, 1.16, 21.95 ppm; 4.03 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.75: HG LEU 95 + QG2 THR 92 OK 75 76 100 99 3.8-3.9 2.1/9074=51, ~9067=35...(25) HG3 ARG 89 - QG2 THR 92 far 0 97 0 - 4.7-6.3 HD2 LYS 93 - QG2 THR 92 far 0 60 0 - 6.9-7.5 HB3 ARG 109 - QG2 THR 92 far 0 93 0 - 7.0-8.1 HG LEU 66 - QG2 THR 92 far 0 71 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 10083 from aliabs.peaks (1.99, 1.16, 21.95 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.91: QE MET 59 + QG2 THR 92 OK 91 92 100 99 2.0-3.1 9200/9197=69...(17) HB2 GLU 90 - QG2 THR 92 far 0 73 0 - 6.5-7.0 HB2 GLN 111 - QG2 THR 92 far 0 100 0 - 7.0-7.3 HB3 GLU 90 - QG2 THR 92 far 0 97 0 - 7.3-7.4 QE MET 113 - QG2 THR 92 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10084 from aliabs.peaks (3.86, 1.16, 21.95 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 92 OK 89 89 100 100 3.5-4.2 2.1/9197=96, 9194=83...(17) HA LEU 66 - QG2 THR 92 far 0 71 0 - 7.8-8.4 HA LEU 72 - QG2 THR 92 far 0 100 0 - 8.8-9.0 HA MET 68 - QG2 THR 92 far 0 100 0 - 8.8-9.2 Violated in 4 structures by 0.02 A. Peak 10085 from aliabs.peaks (4.04, 1.16, 21.95 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: HB THR 107 - QG2 THR 92 far 0 95 0 - 4.7-5.1 HB3 SER 100 - QG2 THR 92 far 0 60 0 - 7.4-8.4 HB2 SER 103 - QG2 THR 92 far 0 60 0 - 7.4-7.9 HA VAL 63 - QG2 THR 92 far 0 85 0 - 9.1-9.6 Violated in 20 structures by 0.89 A. Peak 10086 from aliabs.peaks (3.21, 3.66, 66.86 ppm; 5.52 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 89 - HA THR 92 far 0 81 0 - 8.7-10.3 HA VAL 73 - HA THR 92 far 0 95 0 - 8.9-9.3 Violated in 20 structures by 2.82 A. Peak 10087 from aliabs.peaks (1.27, 4.25, 67.40 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 97 + HB THR 92 OK 97 97 100 100 1.3-1.5 10105/2.1=76...(39) QB ALA 104 + HB THR 92 OK 80 81 100 100 3.8-4.3 9197/2.1=69, ~9194=47...(17) QG2 THR 99 - HB THR 92 far 0 99 0 - 5.3-6.2 QG2 THR 102 - HB THR 92 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10088 from aliabs.peaks (1.29, 1.16, 21.95 ppm; 2.58 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 104 + QG2 THR 92 OK 97 99 100 98 2.2-2.5 9197=83, 2.1/9194=26...(17) HB3 LEU 97 + QG2 THR 92 OK 69 71 100 98 2.3-2.9 1.8/10128=31...(37) QG2 THR 99 - QG2 THR 92 far 0 81 0 - 5.3-5.9 QG2 THR 102 - QG2 THR 92 far 0 83 0 - 7.1-8.8 HG LEU 87 - QG2 THR 92 far 0 76 0 - 7.8-9.5 HG3 LYS 61 - QG2 THR 92 far 0 65 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 10089 from aliabs.peaks (1.43, 1.16, 21.95 ppm; 4.88 A increased from 3.90 A): 1 out of 3 assignments used, quality = 0.96: HG12 ILE 91 + QG2 THR 92 OK 96 97 100 100 4.5-4.8 7071/7076=75...(10) HG3 LYS 93 - QG2 THR 92 far 0 93 0 - 7.6-7.8 HG LEU 116 - QG2 THR 92 far 0 71 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10090 from aliabs.peaks (1.16, 4.22, 58.61 ppm; 5.51 A increased from 4.41 A): 1 out of 7 assignments used, quality = 1.00: QG2 THR 92 + HA LYS 93 OK 100 100 100 100 5.4-5.4 7086/2.9=92, 3006/4.8=81...(16) QD1 LEU 69 - HA PHE 67 far 0 39 0 - 6.6-6.8 QD1 LEU 69 - HA LYS 93 far 0 81 0 - 7.2-7.4 HG LEU 64 - HA PHE 67 far 0 53 0 - 7.8-8.3 HB2 LEU 72 - HA LYS 93 far 0 76 0 - 8.4-8.6 HG12 ILE 56 - HA PHE 67 far 0 29 0 - 9.4-12.3 QB ALA 105 - HA LYS 93 far 0 68 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10091 from aliabs.peaks (0.73, 1.87, 31.89 ppm; 5.33 A): 4 out of 7 assignments used, quality = 0.98: QD1 LEU 87 + HB3 LYS 76 OK 67 67 100 100 2.5-3.2 10772/1.8=100...(35) QD1 LEU 87 + HB3 LYS 85 OK 66 66 100 100 2.5-3.9 8907/3.9=70...(35) QD2 LEU 87 + HB3 LYS 76 OK 58 58 100 100 2.9-5.4 ~10772=83, ~11145=82...(36) QD2 LEU 87 + HB3 LYS 85 OK 58 58 100 100 3.0-5.0 8904/2.9=82, 8906/3.9=63...(38) QD2 LEU 39 - HB2 LYS 36 far 0 54 0 - 7.3-7.6 QD2 LEU 87 - HB3 LYS 93 far 0 60 0 - 8.0-8.6 QD1 LEU 87 - HB3 LYS 93 far 0 68 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10092 from aliabs.peaks (0.42, 1.53, 24.61 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 82 + HG3 LYS 76 OK 90 90 100 100 2.1-2.8 11568=85, 11055/1.8=82...(24) Violated in 0 structures by 0.00 A. Peak 10093 from aliabs.peaks (4.19, 0.83, 26.88 ppm; 4.61 A): 2 out of 10 assignments used, quality = 0.99: HA PHE 43 + HG LEU 42 OK 96 96 100 100 2.9-3.4 8157/2.1=69, 2.8/6328=66...(16) HA LEU 64 + QD1 LEU 95 OK 73 97 100 75 3.2-3.6 9838/2.1=53...(7) HA TRP 88 - QD1 LEU 95 far 0 100 0 - 6.2-6.8 HB2 SER 44 - HG LEU 42 far 0 58 0 - 6.7-7.2 HA PHE 45 - HG LEU 42 far 0 58 0 - 7.0-7.5 HA PHE 38 - HG LEU 42 far 0 80 0 - 7.3-7.8 HA PHE 67 - HG LEU 42 far 0 91 0 - 7.4-8.1 HA PHE 67 - QD1 LEU 95 far 0 93 0 - 7.4-7.7 HA ILE 101 - QD1 LEU 95 far 0 73 0 - 8.9-9.6 HA GLU 120 - HG LEU 42 far 0 69 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 10094 from aliabs.peaks (3.67, 1.70, 42.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 95 OK 98 98 100 100 3.6-3.9 9067/3.1=100...(20) HA2 GLY 94 + HB3 LEU 95 OK 81 81 100 100 6.3-6.3 9061/3.0=99, 3.5/7117=57...(12) Violated in 0 structures by 0.00 A. Peak 10095 from aliabs.peaks (2.53, 0.80, 22.82 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.92: HG3 MET 68 + QD2 LEU 95 OK 92 92 100 100 2.9-3.1 8427=86, 1.8/9076=65...(21) HG3 MET 68 - QD2 LEU 72 far 0 48 0 - 4.2-4.5 Violated in 0 structures by 0.00 A. Peak 10096 from aliabs.peaks (1.28, 0.83, 26.88 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.82: HB3 LEU 97 + QD1 LEU 95 OK 82 83 100 99 3.6-4.0 10102/9067=45...(32) QB ALA 104 - QD1 LEU 95 far 0 97 0 - 5.0-5.8 QG2 THR 99 - QD1 LEU 95 far 0 90 0 - 7.4-8.4 QG2 THR 102 - QD1 LEU 95 far 0 92 0 - 9.2-11.1 HG LEU 87 - QD1 LEU 95 far 0 63 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 10097 from aliabs.peaks (1.02, 0.83, 26.88 ppm; 3.38 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 69 + QD1 LEU 95 OK 97 100 100 97 3.1-3.3 3.2/9073=40, 2.1/9074=37...(25) QD2 LEU 116 + HG LEU 42 OK 92 93 100 99 3.5-3.9 8143/2.1=71, 9392/2.1=65...(18) QG2 VAL 53 - HG LEU 42 poor 8 98 25 32 3.6-4.9 10699/9071=15...(4) QD1 LEU 116 - QD1 LEU 95 far 0 92 0 - 5.0-5.7 QD1 LEU 116 - HG LEU 42 far 0 90 0 - 6.0-6.4 QD2 LEU 116 - QD1 LEU 95 far 0 95 0 - 6.7-7.3 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 8.3-8.8 QG2 THR 110 - QD1 LEU 95 far 0 76 0 - 8.5-9.8 QG2 VAL 53 - QD1 LEU 95 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 10098 from aliabs.peaks (8.65, 0.80, 22.65 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.76: H LEU 69 + QD2 LEU 95 OK 76 76 100 100 2.6-2.7 8466=71, 4.3/8443=41...(20) H LEU 69 - QD2 LEU 72 far 0 54 0 - 4.7-5.1 H LEU 69 - QG2 THR 74 far 0 64 0 - 7.2-7.4 H LEU 69 - QD1 LEU 79 far 0 81 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 10099 from aliabs.peaks (9.21, 0.80, 22.65 ppm; 5.91 A): 1 out of 3 assignments used, quality = 0.85: H TYR 112 + QD1 LEU 79 OK 85 85 100 100 4.2-5.0 4.5/8719=86, 3.9/9316=85...(12) H TYR 112 - QD2 LEU 95 far 0 81 0 - 7.6-8.5 H TYR 112 - QG2 THR 74 far 0 68 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 10100 from aliabs.peaks (0.86, 2.74, 36.78 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 97 + HB2 ASN 96 OK 96 96 100 100 3.3-4.6 7159/3180=94...(14) HB3 LEU 42 + HB3 PHE 43 OK 78 78 100 100 5.6-6.0 6327/3.8=97, ~8157=67...(10) QD1 LEU 64 - HB2 ASN 96 far 5 100 5 - 6.7-7.9 QG2 ILE 56 - HB3 PHE 43 far 0 45 0 - 8.2-9.0 QG2 ILE 56 - HB2 ASN 96 far 0 65 0 - 8.9-10.8 QG2 ILE 101 - HB2 ASN 96 far 0 60 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10101 from aliabs.peaks (4.27, 3.12, 36.78 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 95 + HB3 ASN 96 OK 99 100 100 99 4.4-4.6 3.6/3181=72...(11) HB THR 92 - HB3 ASN 96 far 0 81 0 - 6.8-7.8 HB THR 99 - HB3 ASN 96 far 0 100 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 10102 from aliabs.peaks (4.25, 2.74, 36.78 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.71: HA LEU 95 + HB2 ASN 96 OK 71 71 100 100 4.2-4.5 10122/1.8=90...(11) HA LYS 93 - HB2 ASN 96 far 0 65 0 - 6.0-6.4 HB THR 92 - HB2 ASN 96 far 0 100 0 - 7.0-7.8 HB THR 99 - HB2 ASN 96 far 0 87 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 10103 from aliabs.peaks (2.05, 4.56, 52.55 ppm; 4.61 A increased from 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 98 + HA LEU 97 OK 100 100 100 100 4.3-4.5 2.3/3231=91, 2.3/3233=90...(18) HG2 PRO 98 + HA LEU 97 OK 99 99 100 100 4.3-4.5 2.3/3231=91, 2.3/3233=90...(20) HB3 GLN 62 - HA LEU 97 far 0 99 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 10104 from aliabs.peaks (1.17, 1.60, 41.43 ppm; 3.87 A): 1 out of 8 assignments used, quality = 0.97: QG2 THR 92 + HB2 LEU 97 OK 97 97 100 100 3.1-3.4 10105/1.8=76...(39) QD1 LEU 69 - HB2 LEU 97 far 0 96 0 - 6.1-6.6 QD1 LEU 69 - HB2 LEU 79 far 0 67 0 - 7.3-8.0 HB3 LEU 108 - HB2 LEU 79 far 0 47 0 - 7.8-9.2 HG LEU 64 - HB2 LEU 97 far 0 87 0 - 8.1-9.2 HB3 LEU 108 - HB2 LEU 97 far 0 73 0 - 8.3-8.9 HG2 LYS 76 - HB2 LEU 79 far 0 74 0 - 8.9-9.6 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10105 from aliabs.peaks (1.16, 1.26, 41.43 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: QG2 THR 92 + HB3 LEU 97 OK 100 100 100 100 2.3-2.9 10128/1.8=73...(43) QD1 LEU 69 - HB3 LEU 97 far 0 85 0 - 5.6-6.2 QB ALA 105 - HB3 LEU 97 far 0 63 0 - 7.7-8.1 HG LEU 64 - HB3 LEU 97 far 0 97 0 - 8.6-9.6 HB2 LEU 72 - HB3 LEU 97 far 0 81 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 10106 from aliabs.peaks (3.92, 1.26, 41.43 ppm; 5.76 A): 1 out of 1 assignment used, quality = 0.81: HD3 PRO 98 + HB3 LEU 97 OK 81 81 100 100 4.4-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 10107 from aliabs.peaks (2.01, 0.85, 22.49 ppm; 4.17 A increased from 3.52 A): 3 out of 13 assignments used, quality = 1.00: QE MET 59 + QD2 LEU 97 OK 99 100 100 99 2.9-4.2 4.2/10131=57...(20) QE MET 59 + QD1 LEU 64 OK 64 67 100 95 2.3-4.3 10409/2.1=69, ~8374=19...(18) HB2 GLN 111 + QD1 LEU 64 OK 52 53 100 99 4.1-4.8 ~11014=59, ~8373=41...(14) HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.6-7.7 HB ILE 56 - QD1 LEU 64 far 0 41 0 - 6.8-7.9 HB VAL 63 - QD1 LEU 64 far 0 65 0 - 6.9-7.0 QE MET 11 - QD2 LEU 97 far 0 89 0 - 7.5-10.9 HB2 GLN 111 - QD2 LEU 97 far 0 87 0 - 7.5-8.3 HB ILE 56 - QD2 LEU 97 far 0 71 0 - 8.1-9.5 QE MET 113 - QD1 LEU 64 far 0 65 0 - 8.9-9.6 HB2 GLU 90 - QD1 LEU 64 far 0 67 0 - 9.7-10.8 QE MET 11 - QD1 LEU 64 far 0 54 0 - 9.8-13.7 HB2 GLU 90 - QD2 LEU 97 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10108 from aliabs.peaks (1.91, 0.85, 22.49 ppm; 4.22 A increased from 3.55 A): 4 out of 17 assignments used, quality = 0.97: HB2 MET 59 + QD2 LEU 97 OK 83 100 85 98 3.0-4.9 4.8/11586=49...(19) HB3 LEU 69 + QD1 LEU 64 OK 66 66 100 100 3.8-4.2 11377/2.1=54, ~11015=44...(23) HB2 MET 59 + QD1 LEU 64 OK 37 68 60 90 3.8-6.2 ~10988=34, ~8374=21...(20) HB3 GLN 111 + QD1 LEU 64 OK 30 60 50 100 4.4-5.2 11014/2.1=59, ~8373=42...(17) HB2 GLN 62 - QD2 LEU 97 far 5 93 5 - 4.7-5.9 HB ILE 101 - QD2 LEU 97 far 0 99 0 - 5.8-6.6 QE MET 68 - QD1 LEU 64 far 0 67 0 - 5.8-6.2 QE MET 68 - QD2 LEU 97 far 0 100 0 - 6.3-6.7 HB3 LYS 93 - QD2 LEU 97 far 0 83 0 - 7.2-7.5 HB3 GLN 111 - QD2 LEU 97 far 0 95 0 - 7.9-8.8 HB ILE 101 - QD1 LEU 64 far 0 65 0 - 7.9-8.7 HB3 LEU 69 - QD2 LEU 97 far 0 99 0 - 7.9-8.3 HB2 GLN 62 - QD1 LEU 64 far 0 58 0 - 8.2-8.8 HG3 PRO 12 - QD2 LEU 97 far 0 96 0 - 8.3-15.9 HB3 ARG 89 - QD2 LEU 97 far 0 97 0 - 8.8-9.7 HB2 ARG 89 - QD2 LEU 97 far 0 78 0 - 9.1-10.1 HB3 LYS 93 - QD1 LEU 64 far 0 49 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 10109 from aliabs.peaks (1.90, 0.89, 26.03 ppm; 3.84 A): 2 out of 8 assignments used, quality = 0.98: HB2 MET 59 + QD1 LEU 97 OK 93 93 100 100 2.5-3.8 10131/2.1=82...(24) HB ILE 101 + QD1 LEU 97 OK 66 99 70 95 4.0-5.2 9025/9130=42, ~10179=27...(22) HB3 GLN 111 - QD1 LEU 97 far 0 100 0 - 6.4-7.5 HB3 LEU 69 - QD1 LEU 97 far 0 99 0 - 6.7-7.4 QE MET 68 - QD1 LEU 97 far 0 89 0 - 6.7-7.2 HB2 GLN 62 - QD1 LEU 97 far 0 100 0 - 6.8-7.8 HB3 LYS 93 - QD1 LEU 97 far 0 99 0 - 6.8-7.5 HB3 ARG 89 - QD1 LEU 97 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 10110 from aliabs.peaks (3.13, 0.89, 26.03 ppm; 6.06 A increased from 5.10 A): 2 out of 3 assignments used, quality = 0.94: HB3 ASN 96 + QD1 LEU 97 OK 87 92 95 100 5.6-7.1 7152/7160=87, ~9081=83...(13) HA ALA 105 + QD1 LEU 97 OK 55 65 100 84 5.6-6.3 2.9/10134=63...(6) HB3 PHE 106 - QD1 LEU 97 far 0 98 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 10111 from aliabs.peaks (4.24, 4.56, 52.55 ppm; 5.87 A): 3 out of 4 assignments used, quality = 1.00: HB THR 92 + HA LEU 97 OK 97 97 100 100 4.1-4.4 9122/3217=96...(31) HA LYS 93 + HA LEU 97 OK 86 89 100 97 5.8-6.1 11692/10126=62...(7) HB THR 99 + HA LEU 97 OK 39 63 70 89 6.2-7.7 9159/4.8=33...(10) HA ILE 101 - HA LEU 97 far 0 65 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 10112 from aliabs.peaks (1.50, 2.06, 27.30 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 99 99 100 100 2.6-3.4 9141/2.3=62, 9171/2.3=60...(34) HG13 ILE 101 + HG2 PRO 98 OK 85 85 100 100 1.6-2.2 9141/2.3=62, 9171/2.3=60...(35) Violated in 0 structures by 0.00 A. Peak 10113 from aliabs.peaks (1.65, 2.06, 27.30 ppm; 4.78 A): 0 out of 2 assignments used, quality = 0.00: HD3 LYS 93 - HG2 PRO 98 far 0 79 0 - 8.5-9.6 HD3 LYS 93 - HG3 PRO 98 far 0 96 0 - 9.4-10.5 Violated in 20 structures by 3.67 A. Peak 10114 from aliabs.peaks (3.24, 1.27, 21.65 ppm; 4.67 A increased from 4.15 A): 2 out of 2 assignments used, quality = 0.64: HD2 ARG 89 + QG2 THR 99 OK 51 99 90 57 2.9-5.5 3.5/9152=31, 5.5/8949=21...(6) HD3 ARG 89 + QG2 THR 99 OK 28 99 50 56 3.7-5.8 3.5/9152=31, 5.5/8949=21...(5) Violated in 0 structures by 0.00 A. Peak 10115 from aliabs.peaks (3.13, 1.27, 21.65 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 105 - QG2 THR 99 far 0 57 0 - 8.5-9.0 HB3 ASN 96 - QG2 THR 99 far 0 87 0 - 8.8-10.0 HD2 ARG 145 - QG2 THR 99 far 0 85 0 - 9.0-26.1 Violated in 20 structures by 1.10 A. Peak 10116 from aliabs.peaks (2.94, 1.27, 21.65 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.24: HE3 LYS 93 + QG2 THR 99 OK 24 100 30 81 4.5-6.6 3.0/9154=57, 3.0/9154=28...(6) HE2 LYS 93 - QG2 THR 99 far 0 93 0 - 4.9-6.6 HE3 LYS 61 - QG2 THR 99 far 0 73 0 - 9.2-13.9 HE2 LYS 61 - QG2 THR 99 far 0 83 0 - 9.7-14.0 Violated in 20 structures by 1.14 A. Peak 10117 from aliabs.peaks (2.82, 1.27, 21.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10118 from aliabs.peaks (4.02, 1.27, 21.65 ppm; 3.48 A increased from 3.27 A): 1 out of 2 assignments used, quality = 0.87: HB3 SER 100 + QG2 THR 99 OK 87 96 100 91 2.9-4.0 1.8/10160=54...(5) HB THR 107 - QG2 THR 99 far 0 100 0 - 10.0-10.5 Violated in 3 structures by 0.03 A. Peak 10119 from aliabs.peaks (3.84, 1.27, 21.65 ppm; 4.23 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.96: HB2 SER 100 + QG2 THR 99 OK 96 97 100 100 3.6-4.2 1.8/10118=93...(6) HA ALA 104 - QG2 THR 99 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 10120 from aliabs.peaks (1.16, 4.11, 62.82 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.85: QG2 THR 92 + HA THR 99 OK 85 100 100 85 3.3-4.0 10121/3292=48...(12) QB ALA 105 - HA THR 99 far 0 71 0 - 5.9-6.5 QD1 LEU 69 - HA THR 99 far 0 78 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 10121 from aliabs.peaks (1.16, 4.27, 68.69 ppm; 5.05 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 92 + HB THR 99 OK 97 100 100 97 4.8-5.2 10120/3292=87...(11) QB ALA 105 - HB THR 99 far 0 71 0 - 7.1-8.3 QD1 LEU 69 - HB THR 99 far 0 78 0 - 8.5-9.3 Violated in 3 structures by 0.02 A. Peak 10122 from aliabs.peaks (0.90, 4.27, 68.69 ppm; 5.56 A increased from 5.24 A): 2 out of 3 assignments used, quality = 0.97: QD1 ILE 101 + HB THR 99 OK 92 100 100 93 4.9-5.7 9148/3292=54...(9) QD1 LEU 97 + HB THR 99 OK 65 100 70 93 5.9-7.6 9130/10121=68...(9) QG2 ILE 101 - HB THR 99 far 0 99 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 10123 from aliabs.peaks (1.46, 1.27, 21.65 ppm; 3.20 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 101 - QG2 THR 99 far 0 63 0 - 5.8-6.7 HG12 ILE 91 - QG2 THR 99 far 0 68 0 - 8.7-9.3 Violated in 20 structures by 3.00 A. Peak 10124 from aliabs.peaks (0.35, 1.27, 21.65 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: QD1 ILE 91 - QG2 THR 99 far 0 100 0 - 8.4-8.9 Violated in 20 structures by 4.46 A. Peak 10125 from aliabs.peaks (4.64, 4.01, 62.85 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.88: HA ASN 139 + HB2 SER 138 OK 75 76 100 98 4.0-4.8 10355=75, 10484/4.0=35...(13) HA GLN 62 + HA VAL 63 OK 51 90 100 57 4.3-4.3 ~8343=28, ~8342=25...(7) HA ASN 139 - HB3 SER 138 far 0 80 0 - 5.0-5.6 HA ASP 16 - HA VAL 63 far 0 86 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 10126 from aliabs.peaks (2.95, 4.02, 62.82 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.67: HB2 PHE 106 + HB2 SER 103 OK 67 67 100 100 2.1-3.9 10146/1.8=100...(14) HB2 HIS 14 - HA VAL 63 far 10 68 15 - 7.1-12.2 HB3 HIS 14 - HA VAL 63 far 3 68 5 - 6.7-12.0 HE3 LYS 93 - HB3 SER 100 far 0 89 0 - 9.0-11.9 HE2 LYS 93 - HB3 SER 100 far 0 92 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 10127 from aliabs.peaks (1.28, 1.90, 37.21 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 104 + HB ILE 101 OK 97 97 100 100 1.7-1.8 9199=95, 10181/2.1=49...(25) QG2 THR 102 - HB ILE 101 far 0 92 0 - 4.6-6.6 HB3 LEU 97 - HB ILE 101 far 0 83 0 - 5.0-5.9 QG2 THR 99 - HB ILE 101 far 0 90 0 - 6.1-6.7 HG3 LYS 61 - HB ILE 101 far 0 78 0 - 8.6-11.0 HG2 LYS 61 - HB ILE 101 far 0 60 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 10128 from aliabs.peaks (1.98, 0.89, 17.24 ppm; 3.24 A): 3 out of 14 assignments used, quality = 0.98: HB ILE 56 + QG2 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 HB VAL 63 + QG2 ILE 56 OK 50 59 100 84 2.0-3.5 3.0/10608=24, ~9866=21...(17) QE MET 113 + QG2 ILE 136 OK 27 34 95 84 3.1-4.0 10341/3.0=48, 9332=45...(11) HB2 GLN 111 - QG2 ILE 56 far 0 84 0 - 6.0-6.9 HB3 PRO 98 - QG2 ILE 101 far 0 71 0 - 6.6-7.1 HG2 PRO 12 - QG2 ILE 56 far 0 62 0 - 7.3-16.1 QE MET 11 - QG2 ILE 101 far 0 83 0 - 7.3-10.8 HB2 GLN 111 - QG2 ILE 101 far 0 85 0 - 7.7-8.5 HB2 GLU 142 - QG2 ILE 136 far 0 66 0 - 7.8-8.5 QE MET 11 - QG2 ILE 56 far 0 82 0 - 7.8-12.2 HB2 LYS 61 - QG2 ILE 101 far 0 85 0 - 8.4-9.1 HB2 LYS 61 - QG2 ILE 56 far 0 84 0 - 9.4-10.6 HB2 GLN 111 - QG2 ILE 136 far 0 52 0 - 9.7-10.7 HB3 MET 11 - QG2 ILE 101 far 0 96 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 10129 from aliabs.peaks (1.31, 0.89, 13.44 ppm; 2.91 A): 2 out of 2 assignments used, quality = 0.95: QB ALA 104 + QD1 ILE 101 OK 87 89 100 98 1.8-2.7 10133/3.1=41...(30) QB ALA 60 + QD1 ILE 101 OK 62 65 100 95 1.9-2.4 8319=52, 9145/9175=27...(24) Violated in 0 structures by 0.00 A. Peak 10130 from aliabs.peaks (1.60, 0.89, 13.44 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 97 + QD1 ILE 101 OK 100 100 100 100 1.8-1.9 8325/8319=52, 3201=49...(22) HG LEU 108 - QD1 ILE 101 far 0 100 0 - 4.7-5.6 HB3 LEU 64 - QD1 ILE 101 far 0 68 0 - 6.2-7.6 HD3 LYS 61 - QD1 ILE 101 far 0 99 0 - 6.4-9.2 HD2 LYS 61 - QD1 ILE 101 far 0 99 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 10131 from aliabs.peaks (2.27, 0.89, 13.44 ppm; 5.26 A increased from 4.67 A): 2 out of 3 assignments used, quality = 0.94: HG2 GLN 62 + QD1 ILE 101 OK 77 97 100 79 4.6-5.1 9828/10177=37, 8344=26...(8) HG3 GLN 62 + QD1 ILE 101 OK 75 97 100 78 5.1-5.8 9828/10177=36, 8344=25...(8) HG2 GLU 90 - QD1 ILE 101 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 10132 from aliabs.peaks (2.00, 1.23, 27.13 ppm; 4.64 A increased from 4.12 A): 1 out of 5 assignments used, quality = 0.91: QE MET 59 + HG12 ILE 101 OK 91 99 95 97 3.1-5.3 10407/2.1=35...(21) HG3 GLU 122 - HD3 LYS 123 far 9 89 10 - 4.5-6.7 HB3 ARG 124 - HD3 LYS 123 far 0 95 0 - 7.9-9.2 QE MET 11 - HG12 ILE 101 far 0 100 0 - 8.1-11.5 HB3 GLU 37 - HD3 LYS 123 far 0 67 0 - 9.7-12.2 Violated in 2 structures by 0.04 A. Peak 10133 from aliabs.peaks (1.32, 0.89, 17.24 ppm; 3.06 A increased from 2.57 A): 1 out of 8 assignments used, quality = 0.75: QB ALA 104 + QG2 ILE 101 OK 75 76 100 99 2.6-3.0 2.1/9169=57...(23) QB ALA 60 - QG2 ILE 101 far 12 81 15 - 3.6-4.4 HG12 ILE 83 - QG2 ILE 136 far 0 68 0 - 4.5-5.4 HG LEU 79 - QG2 ILE 136 far 0 65 0 - 6.8-7.5 QB ALA 60 - QG2 ILE 56 far 0 80 0 - 7.5-7.9 QB ALA 104 - QG2 ILE 56 far 0 75 0 - 9.3-10.1 HG3 LYS 24 - QG2 ILE 56 far 0 95 0 - 9.4-10.6 QB ALA 104 - QG2 ILE 136 far 0 45 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 10135 from aliabs.peaks (0.53, 0.89, 17.24 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.84: QD1 ILE 58 + QG2 ILE 56 OK 84 98 100 86 2.0-3.9 8284/10608=30...(11) QD1 ILE 58 - QG2 ILE 101 far 0 99 0 - 7.7-8.5 QD1 LEU 42 - QG2 ILE 56 far 0 93 0 - 8.0-8.6 Violated in 1 structures by 0.01 A. Peak 10136 from aliabs.peaks (2.34, 1.49, 27.13 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 98 + HG13 ILE 101 OK 100 100 100 100 3.2-4.4 9141=100, 8304/2.1=92...(34) Violated in 0 structures by 0.00 A. Peak 10137 from aliabs.peaks (3.42, 1.49, 27.13 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + HG13 ILE 101 OK 99 99 100 100 2.7-3.2 9175/2.1=92, 1.8/9171=82...(26) Violated in 0 structures by 0.00 A. Peak 10138 from aliabs.peaks (3.42, 1.23, 27.29 ppm; 6.15 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 98 + HG12 ILE 101 OK 97 97 100 100 3.1-3.7 9138/1.8=99, 9175/2.1=98...(27) HB3 PHE 45 - HD3 LYS 123 far 3 60 5 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 10139 from aliabs.peaks (4.55, 1.49, 27.13 ppm; 5.36 A): 3 out of 4 assignments used, quality = 1.00: HA PRO 98 + HG13 ILE 101 OK 95 100 95 100 4.6-6.0 9140/2.1=86, 2.3/9141=85...(9) HA LEU 97 + HG13 ILE 101 OK 95 95 100 100 4.9-5.5 9172/2.1=76, ~10178=69...(14) HA MET 59 + HG13 ILE 101 OK 46 87 55 96 5.3-6.7 10140/3.2=66...(14) HA ASP 13 - HG13 ILE 101 far 0 78 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 10140 from aliabs.peaks (4.56, 0.89, 17.24 ppm; 4.32 A increased from 4.06 A): 1 out of 7 assignments used, quality = 0.95: HA MET 59 + QG2 ILE 101 OK 95 100 100 95 3.4-4.3 3.7/9186=31, 8301=29...(21) HA LEU 97 - QG2 ILE 101 far 0 100 0 - 6.0-6.6 HA MET 59 - QG2 ILE 56 far 0 100 0 - 6.4-7.2 HA PRO 98 - QG2 ILE 101 far 0 89 0 - 6.8-7.7 HA HIS 10 - QG2 ILE 101 far 0 83 0 - 9.1-18.5 HA LEU 97 - QG2 ILE 56 far 0 100 0 - 9.3-9.7 HA ASN 130 - QG2 ILE 136 far 0 67 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 10143 from aliabs.peaks (3.23, 0.89, 17.24 ppm; 5.05 A): 2 out of 10 assignments used, quality = 0.78: HD3 ARG 140 + QG2 ILE 136 OK 54 54 100 100 2.6-4.4 2.9/11016=81...(10) HD2 ARG 140 + QG2 ILE 136 OK 54 54 100 100 2.6-4.8 2.9/11016=81...(10) HD3 ARG 141 - QG2 ILE 136 far 0 36 0 - 7.0-9.7 HD3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.9-11.1 HD2 ARG 89 - QG2 ILE 101 far 0 93 0 - 7.9-11.5 HB2 TYR 112 - QG2 ILE 56 far 0 84 0 - 8.0-9.2 HB3 TYR 117 - QG2 ILE 136 far 0 52 0 - 8.7-10.3 HB2 TYR 112 - QG2 ILE 136 far 0 52 0 - 9.4-10.1 HG3 MET 46 - QG2 ILE 56 far 0 82 0 - 9.7-10.7 HB2 TYR 112 - QG2 ILE 101 far 0 85 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10145 from aliabs.peaks (3.13, 3.96, 62.40 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 106 + HB3 SER 103 OK 100 100 100 100 2.4-4.1 10147/1.8=71...(12) HA ALA 105 - HB3 SER 103 far 0 76 0 - 7.2-8.3 HD2 ARG 145 - HB3 SER 103 far 0 96 0 - 7.4-22.6 HD3 ARG 145 - HB3 SER 103 far 0 97 0 - 8.0-22.3 Violated in 0 structures by 0.00 A. Peak 10146 from aliabs.peaks (2.95, 3.96, 62.40 ppm; 4.65 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PHE 106 + HB3 SER 103 OK 99 99 100 100 2.1-4.7 1.8/10145=89...(11) Violated in 3 structures by 0.01 A. Peak 10147 from aliabs.peaks (3.13, 4.01, 62.40 ppm; 4.35 A): 1 out of 11 assignments used, quality = 1.00: HB3 PHE 106 + HB2 SER 103 OK 100 100 100 100 2.0-4.3 10145/1.8=82...(15) HA ALA 105 - HB2 SER 103 far 0 83 0 - 6.7-7.0 HA VAL 80 - HB3 SER 138 far 0 48 0 - 8.0-8.6 HB3 ASN 96 - HA VAL 63 far 0 64 0 - 8.3-10.1 HD2 ARG 109 - HB3 SER 138 far 0 45 0 - 8.6-10.8 HD2 ARG 145 - HB2 SER 103 far 0 98 0 - 8.6-24.1 HD3 ARG 145 - HB2 SER 103 far 0 99 0 - 8.8-23.4 HA VAL 80 - HB2 SER 138 far 0 46 0 - 9.0-9.8 HD2 ARG 145 - HB3 SER 100 far 0 72 0 - 9.0-31.0 HD2 ARG 109 - HB2 SER 138 far 0 42 0 - 9.5-11.6 HD2 ARG 109 - HB2 SER 103 far 0 96 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10148 from aliabs.peaks (2.95, 4.01, 62.40 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 106 + HB2 SER 103 OK 100 100 100 100 2.1-3.9 10915=79, 1.8/10147=77...(15) HB3 HIS 14 - HA VAL 63 far 0 32 0 - 6.7-12.0 HB2 HIS 14 - HA VAL 63 far 0 46 0 - 7.1-12.2 HE3 LYS 93 - HB3 SER 100 far 0 69 0 - 9.0-11.9 HE2 LYS 93 - HB3 SER 100 far 0 76 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 10149 from aliabs.peaks (2.96, 4.47, 57.87 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 106 + HA SER 103 OK 97 97 100 100 3.0-3.9 10915/3.0=79...(17) HE2 LYS 48 - HA ASP 41 far 0 75 0 - 6.6-8.6 HE3 LYS 48 - HA ASP 41 far 0 69 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 10150 from aliabs.peaks (3.15, 4.47, 57.87 ppm; 5.87 A): 1 out of 1 assignment used, quality = 0.65: HB3 PHE 106 + HA SER 103 OK 65 65 100 100 3.1-4.6 1.8/10149=97, ~10915=75...(18) Violated in 0 structures by 0.00 A. Peak 10151 from aliabs.peaks (4.23, 4.47, 57.87 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.99: HA THR 102 + HA SER 103 OK 96 97 100 99 4.4-4.6 10186=91, 3371/10187=62...(7) HB THR 102 + HA SER 103 OK 71 99 75 96 4.5-6.0 2.1/10187=73...(7) HA PHE 45 - HA ASP 41 far 0 78 0 - 6.0-6.5 HA ILE 101 - HA SER 103 far 0 95 0 - 6.3-7.2 HA PHE 43 - HA ASP 41 far 0 44 0 - 6.5-6.7 HB THR 92 - HA SER 103 far 0 71 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 10152 from aliabs.peaks (4.21, 3.96, 62.40 ppm; 4.85 A increased from 4.31 A): 2 out of 3 assignments used, quality = 0.88: HB THR 102 + HB3 SER 103 OK 69 85 90 90 3.5-5.6 ~10187=45, ~10186=37...(8) HA THR 102 + HB3 SER 103 OK 61 100 65 93 4.1-5.6 10186/3394=69...(7) HA ILE 101 - HB3 SER 103 far 0 100 0 - 6.7-8.5 Violated in 2 structures by 0.01 A. Peak 10153 from aliabs.peaks (1.99, 4.01, 62.40 ppm; 4.68 A): 2 out of 13 assignments used, quality = 0.85: HB ILE 56 + HA VAL 63 OK 66 68 100 98 3.9-4.7 2.1/10608=46...(14) HB VAL 63 + HA VAL 63 OK 55 55 100 100 2.2-2.3 3.0=100 QE MET 59 - HB2 SER 103 far 4 83 5 - 5.2-7.3 HB2 GLU 142 - HB2 SER 138 far 0 47 0 - 5.3-7.6 QE MET 59 - HA VAL 63 far 0 49 0 - 6.4-7.8 QE MET 11 - HA VAL 63 far 0 65 0 - 6.6-11.7 HB2 GLU 142 - HB3 SER 138 far 0 49 0 - 6.7-8.7 QE MET 59 - HB3 SER 100 far 0 56 0 - 8.2-10.2 HB2 GLN 111 - HB2 SER 103 far 0 99 0 - 8.7-10.0 HB2 GLN 111 - HA VAL 63 far 0 66 0 - 8.9-9.5 QE MET 113 - HB3 SER 138 far 0 41 0 - 9.0-9.8 QE MET 113 - HB2 SER 103 far 0 90 0 - 9.5-10.7 QE MET 113 - HB2 SER 138 far 0 38 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 10154 from aliabs.peaks (1.90, 4.01, 62.40 ppm; 6.28 A): 6 out of 18 assignments used, quality = 1.00: HB ILE 101 + HB2 SER 103 OK 82 99 100 82 6.0-6.7 10544/4.6=53, ~9679=25...(6) HB ILE 101 + HB3 SER 100 OK 74 74 100 100 6.2-6.9 7188/7186=95, ~9165=66...(8) HB2 GLN 62 + HA VAL 63 OK 67 68 100 100 6.1-6.2 8342/3.2=89, ~8343=80...(8) HB3 ARG 141 + HB3 SER 138 OK 47 47 100 100 5.1-5.9 9717/3.0=99, ~10469=75...(14) HB3 ARG 141 + HB2 SER 138 OK 45 45 100 100 4.7-5.3 9717/3.0=99, ~10469=75...(14) HB2 MET 59 + HA VAL 63 OK 44 57 100 77 4.8-6.6 3.9/8298=73, 11515/3.2=9...(4) HB2 MET 59 - HB2 SER 103 far 5 92 5 - 6.8-10.2 HG3 PRO 12 - HA VAL 63 far 4 39 10 - 6.3-17.3 HB3 ARG 89 - HB3 SER 100 far 0 76 0 - 7.0-9.0 HB2 LYS 86 - HB2 SER 138 far 0 28 0 - 8.1-9.6 HB3 GLN 111 - HA VAL 63 far 0 68 0 - 8.2-8.9 HB3 ARG 140 - HB3 SER 138 far 0 49 0 - 8.4-8.9 HB3 ARG 140 - HB2 SER 138 far 0 47 0 - 8.6-9.1 HB2 ARG 144 - HB2 SER 103 far 0 71 0 - 8.8-19.4 HB2 LYS 86 - HB3 SER 138 far 0 29 0 - 9.0-10.7 HB3 LYS 24 - HA VAL 63 far 0 68 0 - 9.2-12.1 HB3 LYS 93 - HB3 SER 100 far 0 74 0 - 9.4-11.4 HB2 ARG 144 - HB2 SER 138 far 0 28 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 10155 from aliabs.peaks (2.00, 3.85, 54.97 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: QE MET 59 + HA ALA 104 OK 100 100 100 100 1.9-3.9 10402=98, 9200/2.1=86...(15) HB2 GLN 111 - HA ALA 104 far 0 97 0 - 7.7-8.4 QE MET 59 - HA MET 68 far 0 67 0 - 8.6-10.7 HB3 GLU 75 - HA MET 68 far 0 37 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 10156 from aliabs.peaks (1.48, 1.29, 18.45 ppm; 4.04 A increased from 3.59 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 101 + QB ALA 104 OK 99 99 100 100 3.7-4.1 3.0/9199=74...(20) HG3 LYS 86 - QB ALA 104 far 0 81 0 - 9.2-11.0 Violated in 1 structures by 0.00 A. Peak 10157 from aliabs.peaks (0.88, 3.85, 54.97 ppm; 3.89 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + HA ALA 104 OK 99 99 100 100 2.0-2.5 9169=98, 10133/2.1=86...(25) QD1 ILE 101 + HA ALA 104 OK 97 97 100 100 2.8-3.9 3.1/9169=67...(23) QD1 LEU 97 + HA ALA 104 OK 81 97 90 93 3.6-4.9 9130/9194=47...(12) QD1 LEU 64 - HA MET 68 far 0 55 0 - 6.1-6.7 QD1 LEU 64 - HA ALA 104 far 0 90 0 - 6.6-7.5 QD1 LEU 97 - HA MET 68 far 0 61 0 - 8.3-8.9 QG2 ILE 56 - HA ALA 104 far 0 99 0 - 9.8-10.8 QG2 ILE 56 - HA MET 68 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10158 from aliabs.peaks (0.75, 3.85, 54.97 ppm; 5.19 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 108 + HA ALA 104 OK 100 100 100 100 2.6-4.6 ~9196=82, ~9196=82...(14) QD1 LEU 108 + HA ALA 104 OK 97 97 100 100 3.6-4.6 9196/2.1=98...(14) QD1 LEU 72 - HA MET 68 far 3 56 5 - 5.8-6.1 QG2 VAL 73 - HA MET 68 far 0 52 0 - 6.6-6.7 QD2 LEU 108 - HA MET 68 far 0 66 0 - 7.7-9.4 QD1 LEU 108 - HA MET 68 far 0 62 0 - 8.8-9.4 QG2 VAL 73 - HA ALA 104 far 0 87 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10159 from aliabs.peaks (7.21, 1.13, 17.85 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 10160 from aliabs.peaks (3.31, 3.10, 54.99 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 88 + HA ALA 105 OK 100 100 100 100 1.7-2.8 9211/2.1=99, ~8927=69...(16) HD3 ARG 109 - HA ALA 105 far 0 96 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 10161 from aliabs.peaks (4.02, 2.95, 38.76 ppm; 4.74 A): 2 out of 7 assignments used, quality = 0.98: HB2 SER 103 + HB2 PHE 106 OK 97 97 100 100 2.1-3.9 10169=100, 10147/1.8=83...(14) HA LYS 24 + HB3 TYR 27 OK 29 33 100 89 2.7-4.1 11314/1.8=42...(8) HB THR 107 - HB2 PHE 106 far 5 100 5 - 5.1-6.5 HA LEU 69 - HB3 PHE 67 far 0 65 0 - 7.5-7.7 HA GLU 37 - HB3 TYR 27 far 0 66 0 - 8.9-10.6 HA GLU 37 - HB3 PHE 67 far 0 77 0 - 9.7-10.3 HD2 PRO 33 - HB3 TYR 27 far 0 31 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 10162 from aliabs.peaks (4.02, 3.12, 38.76 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: HB2 SER 103 + HB3 PHE 106 OK 99 99 100 100 2.0-4.3 10147=98, 1.8/10145=88...(15) HB THR 107 + HB3 PHE 106 OK 77 99 85 91 4.8-6.9 3454/3445=64...(6) Violated in 0 structures by 0.00 A. Peak 10164 from aliabs.peaks (1.15, 4.03, 68.28 ppm; 5.21 A): 2 out of 3 assignments used, quality = 0.96: QG2 THR 92 + HB THR 107 OK 94 95 100 100 4.7-5.1 9197/9203=84...(9) QB ALA 105 + HB THR 107 OK 33 96 35 99 5.8-5.9 10222/3454=71...(8) HG LEU 64 - HB THR 107 far 0 100 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10165 from aliabs.peaks (2.13, 1.22, 21.95 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLN 111 + QG2 THR 107 OK 99 100 100 100 1.9-2.8 1.8/9254=81...(17) Violated in 0 structures by 0.00 A. Peak 10166 from aliabs.peaks (3.10, 0.76, 26.39 ppm; 3.89 A): 2 out of 10 assignments used, quality = 1.00: HA ALA 105 + QD1 LEU 108 OK 100 100 100 100 2.0-2.4 2.1/9221=76, 9219=75...(19) HB3 TRP 88 + QD1 LEU 108 OK 62 65 100 95 1.8-3.4 4.2/9914=44...(17) HB3 PHE 106 - QD1 LEU 108 far 0 76 0 - 6.5-7.1 HD2 ARG 109 - QD1 LEU 108 far 0 95 0 - 7.7-8.6 HB3 ASP 30 - QD1 LEU 72 far 0 57 0 - 8.3-9.1 HB3 TRP 88 - QD1 LEU 72 far 0 62 0 - 8.4-9.4 HB3 ASN 96 - QD1 LEU 108 far 0 89 0 - 9.1-9.9 HA2 GLY 78 - QD1 LEU 72 far 0 77 0 - 9.4-9.7 HB3 ASN 96 - QD1 LEU 72 far 0 85 0 - 10.0-10.6 HA ALA 105 - QD1 LEU 72 far 0 98 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 10167 from aliabs.peaks (3.66, 0.76, 26.39 ppm; 3.77 A increased from 3.35 A): 1 out of 5 assignments used, quality = 0.99: HA THR 92 + QD1 LEU 108 OK 99 100 100 99 3.4-3.7 2.9/10553=52, 9018=52...(17) HA2 GLY 94 - QD1 LEU 72 far 0 92 0 - 4.5-4.8 HA ILE 83 - QD1 LEU 108 far 0 97 0 - 6.5-7.1 HA THR 92 - QD1 LEU 72 far 0 98 0 - 6.9-7.1 HA2 GLY 94 - QD1 LEU 108 far 0 96 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10168 from aliabs.peaks (4.19, 0.77, 26.47 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.98: HA TRP 88 + QD1 LEU 108 OK 98 98 100 100 2.7-3.4 8932=62, 7063/10553=53...(24) HA TRP 88 - QD1 LEU 72 far 0 100 0 - 6.6-7.2 HA LEU 64 - QD1 LEU 108 far 0 94 0 - 7.0-7.5 HA ILE 101 - QD1 LEU 108 far 0 70 0 - 7.6-8.4 HA THR 102 - QD1 LEU 108 far 0 65 0 - 8.6-9.9 HA PHE 67 - QD1 LEU 72 far 0 93 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 10169 from aliabs.peaks (1.99, 0.76, 26.39 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: HB3 GLU 75 + QD1 LEU 72 OK 90 90 100 100 3.9-4.1 1.8/8630=64, 8637=64...(23) QE MET 59 + QD1 LEU 108 OK 90 90 100 99 2.4-3.5 10170/2.1=66...(19) HB3 GLU 90 + QD1 LEU 72 OK 50 92 100 55 3.3-4.2 3.0/8957=25...(6) HB2 GLU 90 + QD1 LEU 72 OK 32 67 95 51 3.5-5.3 3.0/8957=25...(6) HB2 GLN 111 - QD1 LEU 108 far 0 100 0 - 6.0-6.4 HB2 GLU 90 - QD1 LEU 108 far 0 71 0 - 6.1-7.0 HB3 GLU 90 - QD1 LEU 108 far 0 96 0 - 7.2-7.6 QE MET 113 - QD1 LEU 108 far 0 96 0 - 7.8-8.6 QE MET 59 - QD1 LEU 72 far 0 87 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 10170 from aliabs.peaks (1.98, 0.76, 23.80 ppm; 3.47 A): 1 out of 13 assignments used, quality = 0.49: QE MET 59 + QD2 LEU 108 OK 49 60 100 82 1.6-2.3 10083/9028=22, 10408=21...(16) HB2 GLN 111 - QD2 LEU 108 far 0 92 0 - 4.1-5.0 QE MET 59 - QG2 VAL 73 far 0 42 0 - 5.8-7.3 HB2 GLN 111 - QG2 VAL 73 far 0 69 0 - 6.6-7.4 QE MET 113 - QG2 VAL 73 far 0 50 0 - 6.8-7.7 HB3 GLU 90 - QG2 VAL 73 far 0 50 0 - 7.2-7.8 HB3 GLU 75 - QG2 VAL 73 far 0 80 0 - 7.8-8.0 QE MET 113 - QD2 LEU 108 far 0 71 0 - 7.9-8.8 HB3 GLU 90 - QD2 LEU 108 far 0 71 0 - 8.3-9.5 HB3 ARG 124 - QG2 VAL 73 far 0 70 0 - 8.3-8.9 HB3 PRO 98 - QD2 LEU 108 far 0 60 0 - 8.6-9.6 HB VAL 63 - QD2 LEU 108 far 0 71 0 - 8.9-10.1 HB ILE 56 - QD2 LEU 108 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 10171 from aliabs.peaks (0.58, 0.76, 26.39 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.94: QG1 VAL 71 + QD1 LEU 72 OK 94 94 100 100 3.2-3.7 8425/9943=55, 8515=49...(27) QD1 LEU 66 - QD1 LEU 108 far 0 87 0 - 6.6-7.4 QD1 LEU 132 - QD1 LEU 108 far 0 87 0 - 8.1-8.7 QG1 VAL 71 - QD1 LEU 108 far 0 97 0 - 8.7-9.1 QG2 ILE 58 - QD1 LEU 108 far 0 92 0 - 9.5-9.8 QD1 LEU 66 - QD1 LEU 72 far 0 83 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 10172 from aliabs.peaks (1.29, 0.76, 26.39 ppm; 3.24 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 104 + QD1 LEU 108 OK 99 99 100 100 2.7-3.2 9196=99, 9222/9221=38...(18) HB3 LEU 97 - QD1 LEU 108 far 0 71 0 - 4.4-5.1 HG LEU 87 - QD1 LEU 72 far 0 72 0 - 5.5-8.2 QG2 THR 99 - QD1 LEU 108 far 0 81 0 - 6.7-7.1 HG LEU 87 - QD1 LEU 108 far 0 76 0 - 6.8-8.2 QG2 THR 102 - QD1 LEU 108 far 0 83 0 - 7.6-9.4 HG LEU 79 - QD1 LEU 108 far 0 83 0 - 8.2-9.0 QG2 THR 99 - QD1 LEU 72 far 0 77 0 - 8.7-9.4 HB3 LEU 97 - QD1 LEU 72 far 0 67 0 - 9.0-9.5 QB ALA 104 - QD1 LEU 72 far 0 97 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 10173 from aliabs.peaks (1.41, 0.76, 26.39 ppm; 3.95 A): 1 out of 9 assignments used, quality = 0.66: HG12 ILE 91 + QD1 LEU 108 OK 66 68 100 96 3.4-4.0 3.0/9944=59...(18) HB2 ARG 109 - QD1 LEU 108 far 0 73 0 - 4.9-6.4 HG12 ILE 91 - QD1 LEU 72 far 0 65 0 - 5.0-5.4 HB VAL 82 - QD1 LEU 108 far 0 78 0 - 5.7-6.3 HG3 LYS 93 - QD1 LEU 72 far 0 98 0 - 6.0-6.4 HB VAL 82 - QD1 LEU 72 far 0 75 0 - 7.9-8.3 HG LEU 116 - QD1 LEU 108 far 0 97 0 - 8.4-9.5 HG2 LYS 86 - QD1 LEU 108 far 0 76 0 - 8.8-10.1 HG3 LYS 93 - QD1 LEU 108 far 0 100 0 - 9.0-9.2 Violated in 2 structures by 0.00 A. Peak 10174 from aliabs.peaks (0.61, 0.76, 23.80 ppm; 3.38 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 79 - QG2 VAL 73 far 0 46 0 - 4.5-4.8 QD1 LEU 66 - QD2 LEU 108 far 0 99 0 - 4.9-6.4 QD1 LEU 66 - QG2 VAL 73 far 0 77 0 - 5.6-5.9 QG1 VAL 71 - QG2 VAL 73 far 0 67 0 - 6.1-6.2 QD1 LEU 132 - QG2 VAL 73 far 0 77 0 - 6.2-6.5 QD2 LEU 79 - QD2 LEU 108 far 0 65 0 - 7.3-8.0 QG1 VAL 71 - QD2 LEU 108 far 0 90 0 - 8.4-9.8 QD1 LEU 132 - QD2 LEU 108 far 0 99 0 - 8.9-9.4 Violated in 20 structures by 0.68 A. Peak 10175 from aliabs.peaks (1.04, 0.76, 23.80 ppm; 3.01 A): 2 out of 14 assignments used, quality = 0.86: QD2 LEU 69 + QD2 LEU 108 OK 68 76 95 94 2.0-3.8 8477=56, 2.1/3504=29...(24) HG13 ILE 91 + QG2 VAL 73 OK 58 58 100 99 2.2-2.6 2.1/8593=50, 3.2/8970=49...(28) QD2 LEU 69 - QG2 VAL 73 far 3 54 5 - 3.5-3.9 HB2 LEU 116 - QG2 VAL 73 far 0 73 0 - 4.5-5.3 HG13 ILE 91 - QD2 LEU 108 far 0 81 0 - 4.5-5.8 QD2 LEU 116 - QG2 VAL 73 far 0 76 0 - 5.8-6.0 QG2 THR 110 - QD2 LEU 108 far 0 100 0 - 6.6-7.7 QD2 LEU 116 - QD2 LEU 108 far 0 98 0 - 7.0-8.4 HB2 LEU 116 - QD2 LEU 108 far 0 96 0 - 7.1-9.1 QG2 THR 110 - QG2 VAL 73 far 0 80 0 - 8.1-9.0 QG2 VAL 53 - QD2 LEU 108 far 0 92 0 - 8.7-10.7 QG2 VAL 53 - QG2 VAL 73 far 0 69 0 - 9.4-10.8 HG3 LYS 114 - QD2 LEU 108 far 0 97 0 - 9.5-11.7 HG3 LYS 114 - QG2 VAL 73 far 0 74 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 10176 from aliabs.peaks (1.01, 3.61, 60.23 ppm; 5.78 A increased from 5.44 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 69 + HA ARG 109 OK 98 99 100 99 4.9-5.7 9297/7354=79...(7) HG12 ILE 136 + HA ARG 109 OK 85 96 100 89 5.5-6.1 10747/5.2=46, ~10338=45...(4) QD1 LEU 116 - HA ARG 109 far 0 99 0 - 6.7-7.7 QD2 LEU 116 - HA ARG 109 far 0 83 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 10177 from aliabs.peaks (3.73, 1.04, 21.00 ppm; 4.52 A increased from 3.62 A): 1 out of 4 assignments used, quality = 0.88: HA THR 107 + QG2 THR 110 OK 88 89 100 99 4.1-4.7 9241=81, 3593/2.1=74...(8) HA LEU 108 - QG2 THR 110 far 0 99 0 - 5.5-6.8 HA ILE 136 - QG2 THR 110 far 0 81 0 - 7.9-9.5 HA LEU 108 - QG2 VAL 53 far 0 71 0 - 8.9-11.8 Violated in 2 structures by 0.01 A. Peak 10178 from aliabs.peaks (7.33, 4.66, 57.53 ppm; 4.60 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.88: QD TYR 115 + HA GLN 111 OK 88 89 100 99 2.9-4.6 2.2/10179=68...(11) QD PHE 43 - HA GLN 111 far 0 85 0 - 9.6-10.9 Violated in 2 structures by 0.00 A. Peak 10179 from aliabs.peaks (7.18, 4.66, 57.53 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HA GLN 111 OK 100 100 100 100 2.8-4.0 2.2/10178=81, 9343=77...(15) Violated in 0 structures by 0.00 A. Peak 10180 from aliabs.peaks (1.04, 4.66, 57.53 ppm; 4.71 A increased from 4.43 A): 2 out of 6 assignments used, quality = 1.00: QG2 THR 110 + HA GLN 111 OK 100 100 100 100 2.8-4.7 3603/2.9=82, 9293=74...(24) HG3 LYS 114 + HA GLN 111 OK 78 98 80 100 3.6-5.7 2.9/3741=75, 2.9/3615=73...(13) QD2 LEU 69 - HA GLN 111 poor 17 71 30 79 5.0-5.7 8478/10181=36...(8) QG2 VAL 53 - HA GLN 111 far 4 89 5 - 5.3-8.9 QD2 LEU 116 - HA GLN 111 far 0 97 0 - 6.5-8.1 HB2 LEU 116 - HA GLN 111 far 0 97 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 10181 from aliabs.peaks (0.65, 4.66, 57.53 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 64 + HA GLN 111 OK 100 100 100 100 4.1-4.7 11244=95, 11014/2.9=87...(18) QD2 LEU 79 - HA GLN 111 far 0 96 0 - 6.5-7.4 QD1 ILE 56 - HA GLN 111 far 0 100 0 - 7.0-9.7 HB3 LEU 116 - HA GLN 111 far 0 73 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 10183 from aliabs.peaks (0.79, 3.41, 38.88 ppm; 5.24 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 79 + HB3 TYR 112 OK 99 99 100 100 2.2-3.0 8719/2.7=94, 2.1/8727=82...(19) QG2 VAL 73 + HB3 TYR 112 OK 85 85 100 100 3.8-4.3 8553/2.7=75, ~8551=67...(13) QD1 LEU 108 - HB3 TYR 112 poor 16 65 25 - 5.6-6.4 QD1 ILE 136 - HB3 TYR 112 far 0 90 0 - 7.0-7.7 QG2 THR 74 - HB3 TYR 112 far 0 99 0 - 7.5-8.2 QD2 LEU 95 - HB3 TYR 112 far 0 100 0 - 7.5-8.3 QG1 VAL 80 - HB3 TYR 112 far 0 92 0 - 8.9-9.8 QD2 LEU 72 - HB3 TYR 112 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10184 from aliabs.peaks (8.40, 3.93, 62.06 ppm; 4.95 A): 2 out of 2 assignments used, quality = 0.83: H LEU 116 + HA TYR 112 OK 76 76 100 100 2.5-3.7 4.6/10223=62, 9381=62...(15) H TYR 117 + HA TYR 112 OK 30 100 30 99 4.6-6.5 4.5/9381=59, 4.5/9395=44...(11) Violated in 0 structures by 0.00 A. Peak 10185 from aliabs.peaks (7.16, 4.00, 60.14 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.73: QD TYR 117 + HA MET 113 OK 73 73 100 99 2.4-3.9 2.7/10257=62...(11) QE TYR 115 - HA MET 113 far 0 95 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 10186 from aliabs.peaks (8.42, 4.00, 60.14 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.80: H TYR 117 + HA MET 113 OK 80 81 100 99 1.9-4.7 3.9/10257=61...(10) Violated in 0 structures by 0.00 A. Peak 10187 from aliabs.peaks (6.95, 2.00, 15.64 ppm; 5.53 A increased from 4.92 A): 1 out of 1 assignment used, quality = 0.66: QD TYR 112 + QE MET 113 OK 66 71 100 93 4.6-5.5 4.9/3722=68...(5) Violated in 1 structures by 0.00 A. Peak 10188 from aliabs.peaks (6.84, 2.00, 15.64 ppm; 5.90 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.99: HZ2 TRP 88 + QE MET 113 OK 99 100 100 100 4.7-5.8 10039/11045=73...(9) Violated in 0 structures by 0.00 A. Peak 10189 from aliabs.peaks (6.56, 2.00, 15.64 ppm; 4.97 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + QE MET 113 OK 100 100 100 100 4.4-5.1 9571/9330=88...(7) Violated in 2 structures by 0.01 A. Peak 10190 from aliabs.peaks (8.42, 2.00, 15.64 ppm; 5.09 A): 0 out of 1 assignment used, quality = 0.00: H TYR 117 - QE MET 113 far 0 73 0 - 5.9-8.0 Violated in 20 structures by 2.42 A. Peak 10191 from aliabs.peaks (0.76, 2.75, 32.75 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.96: QD1 ILE 136 + HG3 MET 113 OK 95 95 100 100 3.9-6.0 9331/3.3=99...(15) QG2 VAL 73 + HG3 MET 113 OK 22 97 75 31 5.7-8.6 9318/3.7=22, 8576=8 QD1 LEU 108 - HG3 MET 113 far 0 100 0 - 7.9-10.6 QD2 LEU 108 - HG3 MET 113 far 0 100 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 10192 from aliabs.peaks (0.78, 2.25, 32.75 ppm; 5.62 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 136 + HG2 MET 113 OK 100 100 100 100 3.8-6.0 10341/3.3=99...(14) QD1 LEU 79 + HG2 MET 113 OK 83 83 100 100 2.0-5.7 2.1/9326=100, ~8725=83...(25) QG2 VAL 73 - HG2 MET 113 far 5 99 5 - 5.9-9.2 QG1 VAL 80 - HG2 MET 113 far 0 63 0 - 6.7-9.3 QD1 LEU 108 - HG2 MET 113 far 0 93 0 - 7.8-11.3 QD2 LEU 108 - HG2 MET 113 far 0 83 0 - 8.0-11.2 QG2 THR 74 - HG2 MET 113 far 0 81 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 10193 from aliabs.peaks (3.84, 2.75, 32.75 ppm; 6.51 A): 3 out of 4 assignments used, quality = 0.79: HA THR 110 + HG3 MET 113 OK 63 63 100 100 2.5-5.9 9337/3.3=87, ~9333=72...(18) HD2 PRO 118 + HG3 MET 113 OK 26 97 45 59 5.9-8.3 4.6/11596=58 HA GLN 133 + HG3 MET 113 OK 24 100 25 97 6.7-8.4 9572/9328=82...(4) HB2 SER 127 - HG3 MET 113 far 0 100 0 - 7.9-13.6 Violated in 0 structures by 0.00 A. Peak 10196 from aliabs.peaks (3.82, 2.25, 32.75 ppm; 6.13 A): 1 out of 3 assignments used, quality = 0.99: HA THR 110 + HG2 MET 113 OK 99 99 100 100 4.2-6.0 9337/3.3=99, 3591/3.0=98...(16) HA GLN 133 - HG2 MET 113 poor 19 85 25 89 6.5-8.3 9572/9325=73...(4) HB2 SER 127 - HG2 MET 113 far 0 81 0 - 7.8-12.7 Violated in 0 structures by 0.00 A. Peak 10197 from aliabs.peaks (7.34, 4.00, 58.65 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.28: H GLY 77 + HA GLU 75 OK 28 28 100 98 3.6-4.1 6820/3.6=79, 8683=64...(6) QD PHE 43 - HA LYS 114 far 0 100 0 - 9.2-10.5 H GLU 81 - HA GLU 75 far 0 31 0 - 9.7-10.1 H GLY 77 - HA LEU 69 far 0 54 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10198 from aliabs.peaks (7.18, 4.00, 58.65 ppm; 5.67 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HA LYS 114 OK 100 100 100 100 4.7-5.4 9311/3.0=91, 9353/3.0=87...(17) Violated in 0 structures by 0.00 A. Peak 10199 from aliabs.peaks (7.32, 1.65, 33.25 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 115 + HB2 LYS 114 OK 96 96 100 100 1.8-3.2 10260/1.8=77...(30) QD PHE 43 - HB2 LYS 114 far 0 73 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 10200 from aliabs.peaks (7.17, 1.65, 33.25 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + HB2 LYS 114 OK 99 99 100 100 2.3-3.2 9353=95, 2.2/10258=93...(30) Violated in 0 structures by 0.00 A. Peak 10201 from aliabs.peaks (7.30, 1.45, 33.25 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.4-3.8 10258/1.8=77...(31) Violated in 0 structures by 0.00 A. Peak 10202 from aliabs.peaks (7.18, 1.45, 33.25 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.3-3.7 2.2/10260=86...(27) Violated in 0 structures by 0.00 A. Peak 10203 from aliabs.peaks (7.31, 1.05, 24.49 ppm; 5.15 A increased from 4.58 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HG3 LYS 114 OK 100 100 100 100 4.6-5.0 10260/2.9=84...(35) QE PHE 106 - HG3 LYS 114 far 0 68 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 10204 from aliabs.peaks (7.14, 1.05, 24.49 ppm; 6.64 A increased from 5.31 A): 1 out of 3 assignments used, quality = 0.59: QD TYR 117 + HG3 LYS 114 OK 59 100 95 62 5.0-7.4 11491/3777=61 QD PHE 106 - HG3 LYS 114 far 0 89 0 - 9.4-11.1 HZ PHE 106 - HG3 LYS 114 far 0 93 0 - 9.7-12.2 Violated in 3 structures by 0.05 A. Peak 10205 from aliabs.peaks (4.66, 1.42, 29.04 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 111 + HD2 LYS 114 OK 100 100 100 100 2.2-4.9 3741/3748=87...(16) Violated in 0 structures by 0.00 A. Peak 10206 from aliabs.peaks (7.16, 1.42, 29.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 115 + HD2 LYS 114 OK 92 92 100 100 3.1-4.6 8139/3826=68...(23) QD TYR 117 - HD2 LYS 114 far 0 78 0 - 7.1-9.3 Violated in 1 structures by 0.01 A. Peak 10207 from aliabs.peaks (7.32, 1.42, 29.04 ppm; 5.22 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.95: QD TYR 115 + HD2 LYS 114 OK 95 95 100 100 4.2-5.4 2.2/9342=94...(30) Violated in 2 structures by 0.01 A. Peak 10208 from aliabs.peaks (7.17, 4.53, 60.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + HA TYR 115 OK 99 99 100 100 4.6-4.9 2.2/3835=95, 7432/3.0=72...(12) Violated in 0 structures by 0.00 A. Peak 10209 from aliabs.peaks (7.30, 2.82, 41.80 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HE3 LYS 114 OK 100 100 100 100 3.0-4.7 2.2/8139=92...(24) QE PHE 106 - HE3 LYS 114 far 0 83 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 10210 from aliabs.peaks (2.27, 2.76, 41.80 ppm; 3.55 A): 4 out of 11 assignments used, quality = 1.00: HG3 GLU 90 + HE3 LYS 76 OK 92 99 100 93 2.0-3.5 10073=29, 10972/3.9=24...(18) HG3 GLU 90 + HE2 LYS 76 OK 88 95 100 93 1.9-3.8 10073=28, 10972/3.9=24...(18) HG2 GLU 90 + HE2 LYS 76 OK 62 94 75 89 3.5-4.8 10073=28, 1.8/10073=21...(15) HG2 GLU 90 + HE3 LYS 76 OK 26 98 30 88 3.5-4.9 1.8/10073=22...(16) HG3 GLU 75 - HE2 LYS 76 poor 16 65 25 - 3.7-5.5 HG3 GLU 75 - HE3 LYS 76 far 4 70 5 - 3.4-5.8 HB3 MET 113 - HE2 LYS 114 far 0 99 0 - 5.5-8.9 HG2 GLU 37 - HB2 ASP 41 far 0 54 0 - 5.7-8.4 HG2 MET 113 - HE2 LYS 114 far 0 95 0 - 6.1-10.0 HG3 GLU 81 - HE3 LYS 76 far 0 60 0 - 7.9-10.2 HG3 GLU 81 - HE2 LYS 76 far 0 55 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 10211 from aliabs.peaks (2.01, 2.76, 41.80 ppm; 3.49 A): 4 out of 13 assignments used, quality = 1.00: HB2 GLU 90 + HE3 LYS 76 OK 84 97 100 86 2.1-3.9 1.8/11642=22...(15) HB3 GLU 90 + HE2 LYS 76 OK 82 97 100 85 2.3-3.5 11642=23, 11642/1.8=23...(14) HB2 GLU 90 + HE2 LYS 76 OK 81 93 100 87 1.9-3.8 1.8/11642=22...(15) HB3 GLU 90 + HE3 LYS 76 OK 55 100 65 84 2.4-4.3 11642/1.8=24, 11642=23...(14) HB3 GLU 37 - HB2 ASP 41 poor 20 79 25 - 3.9-5.6 HB2 GLN 111 - HE2 LYS 114 far 0 95 0 - 4.7-9.0 HB2 GLU 37 - HB2 ASP 41 far 0 75 0 - 5.3-6.9 HB3 GLU 75 - HE3 LYS 76 far 0 60 0 - 5.7-7.5 HB3 GLU 75 - HE2 LYS 76 far 0 55 0 - 5.8-7.1 QE MET 113 - HE2 LYS 114 far 0 100 0 - 6.0-7.9 QE MET 59 - HE2 LYS 114 far 0 100 0 - 8.1-12.5 HB3 LYS 34 - HB2 ASP 41 far 0 64 0 - 8.3-10.0 HG3 PRO 52 - HE2 LYS 114 far 0 99 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 10212 from aliabs.peaks (2.42, 4.53, 60.60 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: QE MET 46 + HA TYR 115 OK 100 100 100 100 1.7-1.8 10488=99, 8170/3.7=49...(14) HG2 MET 46 - HA TYR 115 far 0 89 0 - 5.0-5.5 HB3 PRO 118 - HA TYR 115 far 0 100 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 10213 from aliabs.peaks (1.44, 4.53, 60.60 ppm; 6.01 A): 1 out of 3 assignments used, quality = 0.96: HB3 LYS 114 + HA TYR 115 OK 96 96 100 100 4.2-5.0 7421/3.0=93, ~7420=85...(13) HB3 LEU 66 - HA TYR 115 poor 18 71 25 - 6.3-7.3 HD2 LYS 114 - HA TYR 115 far 0 87 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 10214 from aliabs.peaks (1.03, 4.53, 60.60 ppm; 4.70 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 53 + HA TYR 115 OK 100 100 100 100 2.7-5.0 10699/10488=90...(11) QD2 LEU 116 + HA TYR 115 OK 100 100 100 100 3.7-4.9 9377/2.9=77...(24) QD1 LEU 116 - HA TYR 115 far 0 76 0 - 5.8-6.4 HB2 LEU 116 - HA TYR 115 far 0 68 0 - 6.0-6.2 HG3 LYS 114 - HA TYR 115 far 0 71 0 - 6.3-6.8 QD2 LEU 69 - HA TYR 115 far 0 98 0 - 6.7-7.5 QG2 THR 110 - HA TYR 115 far 0 92 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 10215 from aliabs.peaks (4.06, 2.95, 41.12 ppm; 6.15 A increased from 5.46 A): 1 out of 1 assignment used, quality = 0.81: HA VAL 53 + HB2 TYR 115 OK 81 81 100 100 5.8-6.5 ~8236=74, ~8236=69...(17) Violated in 3 structures by 0.04 A. Peak 10216 from aliabs.peaks (1.44, 2.69, 41.12 ppm; 5.64 A): 2 out of 3 assignments used, quality = 0.96: HB3 LYS 114 + HB3 TYR 115 OK 90 90 100 100 5.4-6.2 10260/2.5=82...(17) HB3 LEU 66 + HB3 TYR 115 OK 60 60 100 100 4.1-5.1 3.1/9858=89, ~9898=70...(25) HD2 LYS 114 - HB3 TYR 115 far 0 93 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 10217 from aliabs.peaks (1.00, 2.69, 41.12 ppm; 5.79 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 115 OK 100 100 100 100 3.8-5.4 2.1/9377=99, 10684=91...(22) QG2 VAL 53 + HB3 TYR 115 OK 73 73 100 100 3.5-4.6 ~9834=76, ~9361=66...(16) QD2 LEU 69 + HB3 TYR 115 OK 72 90 95 84 4.2-6.8 8478/9858=60...(7) QD1 LEU 29 - HB3 TYR 115 far 0 68 0 - 7.8-8.7 HB2 LEU 39 - HB3 TYR 115 far 0 73 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 10218 from aliabs.peaks (0.59, 2.69, 41.12 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 66 + HB3 TYR 115 OK 98 98 100 100 1.9-3.9 9858=97, 9898/1.8=93...(24) QD1 LEU 132 - HB3 TYR 115 far 0 98 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 10220 from aliabs.peaks (7.32, 1.01, 27.97 ppm; 5.14 A): 2 out of 5 assignments used, quality = 0.99: QD TYR 115 + QD1 LEU 116 OK 95 95 100 100 4.6-5.6 2.5/10684=80, ~9377=64...(23) H PHE 67 + QD1 LEU 116 OK 90 90 100 100 4.0-5.0 3.6/9372=77...(20) QD PHE 43 - QD1 LEU 116 far 0 76 0 - 6.5-7.6 H ASP 30 - QD1 LEU 116 far 0 89 0 - 9.5-11.1 H GLU 81 - QD1 LEU 116 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10221 from aliabs.peaks (8.65, 1.01, 27.97 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.93: H LEU 69 + QD1 LEU 116 OK 93 93 100 100 3.3-4.0 4.0/9399=65...(16) H LEU 42 - QD1 LEU 116 far 0 98 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 10222 from aliabs.peaks (6.83, 1.03, 24.44 ppm; 4.82 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 67 - QD2 LEU 116 far 0 99 0 - 5.5-6.3 HZ2 TRP 88 - QD2 LEU 116 far 0 99 0 - 8.9-9.5 Violated in 20 structures by 1.10 A. Peak 10223 from aliabs.peaks (3.93, 1.01, 27.97 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 112 + QD1 LEU 116 OK 100 100 100 100 2.5-3.7 9301=53, 2.9/10694=53...(18) HA3 GLY 94 - QD1 LEU 116 far 0 65 0 - 8.4-9.2 HA LEU 29 - QD1 LEU 116 far 0 92 0 - 9.1-10.6 HA MET 46 - QD1 LEU 116 far 0 81 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 10224 from aliabs.peaks (2.96, 1.01, 27.97 ppm; 5.42 A increased from 4.82 A): 3 out of 5 assignments used, quality = 1.00: HB2 TYR 115 + QD1 LEU 116 OK 99 99 100 100 4.2-5.3 1.8/10684=94...(21) HB3 PHE 67 + QD1 LEU 116 OK 83 99 95 88 5.6-6.4 3.0/8412=34...(11) HB2 TYR 119 + QD1 LEU 116 OK 78 78 100 100 4.7-6.0 ~11093=74, ~11087=66...(12) HA VAL 71 - QD1 LEU 116 far 8 81 10 - 6.0-6.6 HB2 ASP 30 - QD1 LEU 116 far 0 95 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10225 from aliabs.peaks (2.95, 1.03, 24.44 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HB2 TYR 115 + QD2 LEU 116 OK 100 100 100 100 2.3-3.9 1.8/9377=87, 9366=56...(22) HB2 TYR 119 + QD2 LEU 116 OK 98 98 100 100 3.7-4.5 1.8/11093=78...(12) HB3 PHE 67 - QD2 LEU 116 far 0 99 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 10226 from aliabs.peaks (4.33, 1.03, 24.44 ppm; 5.15 A increased from 4.85 A): 1 out of 3 assignments used, quality = 0.78: HA TYR 70 + QD2 LEU 116 OK 78 78 100 100 4.1-4.9 9371/2.1=91, 2.9/9403=78...(19) HA ILE 56 - QD2 LEU 116 far 0 85 0 - 7.4-8.6 HA PRO 118 - QD2 LEU 116 far 0 63 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 10227 from aliabs.peaks (0.78, 1.01, 27.97 ppm; 4.10 A increased from 3.64 A): 1 out of 10 assignments used, quality = 0.98: QG2 VAL 73 + QD1 LEU 116 OK 98 99 100 99 3.7-4.0 8595/10228=56...(15) QG2 THR 74 - QD1 LEU 116 far 4 85 5 - 4.6-5.4 QD2 LEU 95 - QD1 LEU 116 far 0 90 0 - 4.7-5.4 QD1 LEU 79 - QD1 LEU 116 far 0 87 0 - 4.7-5.7 QD2 LEU 108 - QD1 LEU 116 far 0 78 0 - 5.2-6.9 QD2 LEU 72 - QD1 LEU 116 far 0 97 0 - 6.1-6.7 QD1 LEU 108 - QD1 LEU 116 far 0 90 0 - 6.6-7.0 QD1 LEU 72 - QD1 LEU 116 far 0 97 0 - 7.6-8.0 QD2 LEU 126 - QD1 LEU 116 far 0 68 0 - 8.2-9.4 QD1 ILE 136 - QD1 LEU 116 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10228 from aliabs.peaks (1.18, 1.01, 27.97 ppm; 4.15 A increased from 3.49 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 69 + QD1 LEU 116 OK 100 100 100 100 3.8-4.1 8595/10227=58...(39) QD1 LEU 26 - QD1 LEU 116 far 0 90 0 - 5.0-6.3 HB3 LEU 108 - QD1 LEU 116 far 0 97 0 - 6.5-7.4 HG13 ILE 56 - QD1 LEU 116 far 0 85 0 - 7.1-9.2 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 7.2-7.6 QG2 THR 92 - QD1 LEU 116 far 0 76 0 - 7.3-7.6 HG12 ILE 56 - QD1 LEU 116 far 0 99 0 - 7.6-10.6 HG2 LYS 76 - QD1 LEU 116 far 0 92 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 10229 from aliabs.peaks (1.89, 1.01, 27.97 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.96: HB3 LEU 69 + QD1 LEU 116 OK 88 89 100 100 1.7-1.9 9378/2.1=51...(30) HG LEU 69 + QD1 LEU 116 OK 63 63 100 100 3.3-3.6 2.1/10228=62...(33) HB3 GLN 111 - QD1 LEU 116 far 0 97 0 - 5.4-6.6 QE MET 68 - QD1 LEU 116 far 0 65 0 - 6.1-6.6 HB2 MET 59 - QD1 LEU 116 far 0 73 0 - 8.3-10.7 HB3 LYS 76 - QD1 LEU 116 far 0 60 0 - 8.9-9.8 HB3 LEU 126 - QD1 LEU 116 far 0 65 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 10230 from aliabs.peaks (0.35, 1.03, 24.44 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 116 OK 100 100 100 100 1.7-1.8 9392=100, 2.1/9391=76...(23) HG2 LYS 123 - QD2 LEU 116 far 0 98 0 - 6.8-8.3 QD1 ILE 91 - QD2 LEU 116 far 0 99 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 10231 from aliabs.peaks (1.64, 1.03, 24.44 ppm; 4.29 A): 0 out of 9 assignments used, quality = 0.00: HB2 LYS 114 - QD2 LEU 116 far 0 99 0 - 6.5-7.4 HB3 LEU 26 - QD2 LEU 116 far 0 100 0 - 7.0-7.9 HB VAL 71 - QD2 LEU 116 far 0 76 0 - 7.2-7.9 HG2 ARG 124 - QD2 LEU 116 far 0 96 0 - 7.2-8.9 HB3 LEU 64 - QD2 LEU 116 far 0 93 0 - 7.6-8.6 HB2 MET 68 - QD2 LEU 116 far 0 60 0 - 7.9-8.5 HB2 LEU 95 - QD2 LEU 116 far 0 76 0 - 8.3-9.2 HB2 PRO 57 - QD2 LEU 116 far 0 92 0 - 8.6-10.0 HG3 ARG 49 - QD2 LEU 116 far 0 63 0 - 8.8-10.5 Violated in 20 structures by 1.22 A. Peak 10232 from aliabs.peaks (2.41, 1.03, 24.44 ppm; 4.93 A): 1 out of 7 assignments used, quality = 0.96: QE MET 46 + QD2 LEU 116 OK 96 97 100 100 4.0-5.1 8147/8143=78...(17) HG2 MET 46 - QD2 LEU 116 far 0 97 0 - 6.6-7.4 HB3 PRO 118 - QD2 LEU 116 far 0 100 0 - 7.4-8.3 HG2 MET 68 - QD2 LEU 116 far 0 83 0 - 7.9-8.6 HG3 GLU 37 - QD2 LEU 116 far 0 63 0 - 9.4-12.0 HB ILE 91 - QD2 LEU 116 far 0 100 0 - 9.4-9.8 HG3 GLN 25 - QD2 LEU 116 far 0 97 0 - 9.9-11.7 Violated in 1 structures by 0.01 A. Peak 10233 from aliabs.peaks (2.41, 1.40, 26.69 ppm; 5.88 A): 4 out of 10 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 96 97 100 100 5.2-6.1 10232/2.1=94...(8) HB3 PRO 118 + HG2 ARG 49 OK 95 95 100 100 4.1-6.1 ~11511=70, ~10983=65...(24) QE MET 46 + HG2 ARG 49 OK 90 91 100 100 4.3-4.8 10491=87, 10693/3.0=73...(8) HG2 MET 46 + HG2 ARG 49 OK 89 91 100 98 4.6-5.3 3.3/10491=79...(5) HG3 GLN 47 - HG2 ARG 49 far 9 87 10 - 6.0-7.4 HG2 GLN 47 - HG2 ARG 49 far 0 87 0 - 6.9-8.6 HG2 MET 46 - HG LEU 116 far 0 97 0 - 8.9-9.7 HB3 PRO 118 - HG LEU 116 far 0 100 0 - 9.2-10.3 HB ILE 91 - HG LEU 116 far 0 100 0 - 9.4-10.4 HG2 MET 68 - HG LEU 116 far 0 83 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 10235 from aliabs.peaks (7.12, 2.41, 30.04 ppm; 5.68 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 45 + HB3 PRO 118 OK 99 99 100 100 3.2-4.4 9426/1.8=98, 9427/4.3=79...(13) QD TYR 117 + HB3 PRO 118 OK 65 83 100 79 3.8-5.7 ~11703=58, 9425/2.3=32...(4) Violated in 0 structures by 0.00 A. Peak 10236 from aliabs.peaks (7.23, 3.10, 61.73 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.95: QD PHE 45 + HA TYR 119 OK 95 96 100 100 3.8-4.8 2.2/9428=91, 3.8/9429=70...(9) Violated in 0 structures by 0.00 A. Peak 10237 from aliabs.peaks (3.69, 4.19, 60.27 ppm; 5.53 A): 1 out of 4 assignments used, quality = 0.81: HA ILE 91 + HA TRP 88 OK 81 81 100 100 5.1-5.4 2.9/7046=96, 3.0/2953=94...(12) HA ILE 83 - HA TRP 88 far 9 89 10 - 6.0-6.6 HA THR 92 - HA TRP 88 far 0 65 0 - 6.3-6.9 HA THR 107 - HA TRP 88 far 0 83 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10239 from aliabs.peaks (0.93, 4.19, 60.27 ppm; 4.70 A increased from 4.43 A): 2 out of 2 assignments used, quality = 0.90: QG2 ILE 91 + HA TRP 88 OK 87 87 100 100 4.0-4.4 2.1/2953=91, 8976=80...(22) HB2 LEU 108 + HA TRP 88 OK 24 100 25 97 4.7-6.3 3511/10168=67...(17) Violated in 0 structures by 0.00 A. Peak 10240 from aliabs.peaks (4.30, 2.87, 26.59 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 118 + HB2 CYS 121 OK 100 100 100 100 2.7-4.3 9416=97, 10241/1.8=65...(4) HA3 GLY 78 - HB2 CYS 121 far 0 89 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 10241 from aliabs.peaks (4.30, 2.71, 26.59 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 118 + HB3 CYS 121 OK 99 99 100 99 3.0-5.2 10315/1.8=95...(3) HA3 GLY 78 - HB3 CYS 121 far 0 76 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 10243 from aliabs.peaks (7.02, 1.53, 29.51 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.92: HZ PHE 45 + HB2 GLU 122 OK 92 92 100 100 3.9-5.7 10322/1.8=92...(17) Violated in 1 structures by 0.00 A. Peak 10244 from aliabs.peaks (7.02, 2.09, 34.87 ppm; 5.89 A): 1 out of 1 assignment used, quality = 0.92: HZ PHE 45 + HG2 GLU 122 OK 92 92 100 100 2.3-5.6 2.2/9444=93...(16) Violated in 0 structures by 0.00 A. Peak 10245 from aliabs.peaks (7.01, 2.01, 34.87 ppm; 6.65 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 45 + HG3 GLU 122 OK 100 100 100 100 2.4-5.5 2.2/9445=100...(19) Violated in 0 structures by 0.00 A. Peak 10246 from aliabs.peaks (7.00, 1.95, 29.51 ppm; 5.63 A): 1 out of 2 assignments used, quality = 0.99: HZ PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.5-4.8 2.2/10247=95, ~9446=71...(16) QD PHE 38 - HB3 GLU 122 far 0 73 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 10247 from aliabs.peaks (7.11, 1.95, 29.51 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.9-4.6 2.2/10322=71...(18) QD TYR 70 - HB3 GLU 122 far 0 65 0 - 7.0-8.5 Violated in 2 structures by 0.01 A. Peak 10248 from aliabs.peaks (4.53, 1.51, 31.59 ppm; 5.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 10249 from aliabs.peaks (0.11, 0.65, 24.26 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + QD1 LEU 126 OK 98 98 100 99 3.4-3.7 8587=46, 8604/9493=44...(14) Violated in 0 structures by 0.00 A. Peak 10250 from aliabs.peaks (0.45, 0.65, 24.26 ppm; 4.18 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 82 - QD1 LEU 126 far 0 95 0 - 5.1-5.6 Violated in 20 structures by 1.24 A. Peak 10251 from aliabs.peaks (2.01, 4.15, 56.34 ppm; 5.12 A increased from 4.82 A): 1 out of 1 assignment used, quality = 0.93: HB3 ARG 124 + HA LEU 126 OK 93 93 100 99 4.5-5.1 11081/4270=65...(10) Violated in 0 structures by 0.00 A. Peak 10252 from aliabs.peaks (2.27, 4.15, 56.34 ppm; 6.25 A increased from 5.27 A): 1 out of 4 assignments used, quality = 0.88: HG3 GLU 120 + HA LEU 126 OK 88 92 100 96 5.6-6.1 10340/3.0=45...(12) HG2 GLU 120 - HA LEU 126 far 0 98 0 - 6.9-7.9 HG3 GLU 81 - HA LEU 126 far 0 85 0 - 8.2-9.2 HG2 GLU 131 - HA LEU 126 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 10253 from aliabs.peaks (4.28, 0.65, 24.26 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 78 + QD1 LEU 126 OK 99 100 100 99 1.8-2.1 1.8/10256=67, 8711=55...(17) HA PRO 118 - QD1 LEU 126 far 0 85 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 10254 from aliabs.peaks (3.32, 0.65, 24.26 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.99: HD2 ARG 124 + QD1 LEU 126 OK 99 99 100 100 2.0-3.4 1.8/10255=72...(22) Violated in 0 structures by 0.00 A. Peak 10255 from aliabs.peaks (3.22, 0.65, 24.26 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 124 + QD1 LEU 126 OK 100 100 100 100 2.0-4.3 9480=88, 1.8/10254=81...(19) HA VAL 73 - QD1 LEU 126 far 0 87 0 - 5.6-5.9 HB3 TYR 117 - QD1 LEU 126 far 0 100 0 - 8.4-9.6 Violated in 1 structures by 0.00 A. Peak 10256 from aliabs.peaks (3.09, 0.65, 24.26 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 78 + QD1 LEU 126 OK 99 99 100 100 1.9-2.5 1.8/10253=77, 8704=63...(20) HA TYR 119 - QD1 LEU 126 far 0 85 0 - 7.9-8.7 HD2 ARG 109 - QD1 LEU 126 far 0 65 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10257 from aliabs.peaks (1.68, 0.65, 24.26 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.71: HG2 ARG 124 + QD1 LEU 126 OK 71 71 100 100 1.9-3.1 1.8/10676=61...(30) HB VAL 71 - QD1 LEU 126 far 0 93 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 10258 from aliabs.peaks (3.53, 0.65, 24.26 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.97: HA2 GLY 77 + QD1 LEU 126 OK 97 99 100 98 3.6-4.3 3.6/9497=65, 3.0/8673=60...(10) Violated in 0 structures by 0.00 A. Peak 10259 from aliabs.peaks (4.62, 0.65, 24.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: HA ARG 124 + QD1 LEU 126 OK 96 96 100 100 4.1-4.5 3.0/9495=77...(23) HA PRO 129 - QD1 LEU 126 far 0 92 0 - 8.5-9.3 Violated in 3 structures by 0.01 A. Peak 10260 from aliabs.peaks (8.33, 0.79, 22.25 ppm; 4.32 A increased from 4.06 A): 4 out of 11 assignments used, quality = 1.00: H VAL 71 + QD2 LEU 72 OK 96 96 100 100 4.2-4.4 3.4/2141=74...(21) H GLY 78 + QG2 THR 74 OK 91 91 100 100 4.2-4.4 8692/3.2=75, 8693/2.1=56...(17) H VAL 71 + QG2 THR 74 OK 86 86 100 99 4.5-4.7 2.9/8496=69, 3.6/8480=51...(17) H GLY 78 + QD2 LEU 126 OK 63 63 100 100 3.7-4.3 8701/2.1=82, 8700=47...(23) H VAL 71 - QD2 LEU 95 far 0 51 0 - 5.0-5.2 H GLY 78 - QD1 LEU 79 far 0 72 0 - 6.3-6.8 H GLY 78 - QG1 VAL 80 far 0 45 0 - 7.4-7.7 H VAL 71 - QD1 LEU 79 far 0 68 0 - 8.2-8.9 H GLY 78 - QD2 LEU 72 far 0 99 0 - 8.4-8.6 H VAL 71 - QD2 LEU 126 far 0 59 0 - 8.6-9.1 H GLY 78 - QD2 LEU 95 far 0 55 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10261 from aliabs.peaks (1.84, 3.84, 64.70 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 80 + HB2 SER 127 OK 99 99 100 100 2.2-3.9 2.1/8747=96...(14) HB3 LEU 126 + HB2 SER 127 OK 45 73 100 61 3.5-5.1 7585/4.0=45, 10262/1.8=29 HB2 ARG 124 - HB2 SER 127 far 0 71 0 - 7.1-9.9 HB3 LYS 76 - HB2 SER 127 far 0 78 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 10262 from aliabs.peaks (1.84, 4.00, 64.70 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.97: HB VAL 80 + HB3 SER 127 OK 92 92 100 100 2.3-3.3 2.1/9521=95...(11) HB3 LEU 126 + HB3 SER 127 OK 63 89 100 71 4.0-5.1 7585/4.0=60, 10261/1.8=26 HB3 LYS 76 - HB3 SER 127 far 0 92 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10263 from aliabs.peaks (2.16, 5.28, 50.43 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.89: HG2 PRO 129 + HA ASN 128 OK 89 89 100 100 4.5-4.7 2.3/4347=97, 2.3/4349=96...(34) HB2 GLN 133 - HA ASN 128 far 0 90 0 - 9.4-10.0 HB3 GLN 133 - HA ASN 128 far 0 92 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10264 from aliabs.peaks (2.08, 2.80, 39.64 ppm; 6.20 A increased from 5.22 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 131 + HB2 ASN 128 OK 100 100 100 100 5.1-6.7 9500/7599=92...(25) HB2 PRO 129 + HB2 ASN 128 OK 100 100 100 100 5.8-6.7 2.3/9519=99, 3.0/9526=98...(38) Violated in 0 structures by 0.00 A. Peak 10265 from aliabs.peaks (0.81, 3.84, 64.70 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB2 SER 127 OK 100 100 100 100 3.4-4.4 2.1/8747=89...(15) QD2 LEU 126 - HB2 SER 127 far 0 100 0 - 5.9-7.1 QD1 LEU 79 - HB2 SER 127 far 0 97 0 - 6.1-8.6 QG2 THR 74 - HB2 SER 127 far 0 97 0 - 6.5-9.1 Violated in 3 structures by 0.00 A. Peak 10266 from aliabs.peaks (0.81, 4.00, 64.70 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB3 SER 127 OK 100 100 100 100 3.1-4.0 2.1/9951=83...(17) QD2 LEU 126 - HB3 SER 127 far 0 100 0 - 5.9-7.1 QD1 LEU 79 - HB3 SER 127 far 0 99 0 - 6.7-8.2 QG2 THR 74 - HB3 SER 127 far 0 99 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 10267 from aliabs.peaks (1.95, 4.63, 65.40 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 132 + HA PRO 129 OK 95 96 100 100 2.5-3.0 1.8/10269=66, 9584=64...(10) HB2 PRO 118 - HA PRO 129 far 0 83 0 - 7.6-10.2 HB ILE 136 - HA PRO 129 far 0 92 0 - 9.2-9.9 HG13 ILE 83 - HA PRO 129 far 0 81 0 - 9.6-10.5 HB3 GLU 122 - HA PRO 129 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10268 from aliabs.peaks (1.38, 4.63, 65.40 ppm; 5.07 A increased from 4.77 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 132 + HA PRO 129 OK 100 100 100 100 4.5-5.3 2.1/10270=95...(9) Violated in 3 structures by 0.02 A. Peak 10269 from aliabs.peaks (1.27, 4.63, 65.40 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + HA PRO 129 OK 100 100 100 100 3.1-3.8 1.8/10267=87, 9585=77...(11) Violated in 0 structures by 0.00 A. Peak 10270 from aliabs.peaks (0.40, 4.63, 65.40 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 132 + HA PRO 129 OK 100 100 100 100 2.3-3.4 9591=99, 3.2/10267=54...(11) Violated in 0 structures by 0.00 A. Peak 10271 from aliabs.peaks (0.58, 4.63, 65.40 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 132 + HA PRO 129 OK 85 85 100 100 4.7-5.3 2.1/10270=97...(12) Violated in 1 structures by 0.00 A. Peak 10272 from aliabs.peaks (2.19, 3.00, 39.64 ppm; 5.49 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.92: HG2 PRO 129 + HB3 ASN 128 OK 92 92 100 100 4.3-5.3 2.3/9525=93...(38) Violated in 0 structures by 0.00 A. Peak 10273 from aliabs.peaks (0.42, 2.60, 31.98 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 132 + HB3 PRO 129 OK 99 99 100 100 3.8-4.7 9591/2.3=96...(11) Violated in 0 structures by 0.00 A. Peak 10274 from aliabs.peaks (2.81, 3.92, 50.80 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASN 128 + HD2 PRO 129 OK 99 99 100 100 2.1-3.5 1.8/10275=79...(51) HB2 ASN 130 - HD2 PRO 129 far 10 96 10 - 4.0-7.1 Violated in 0 structures by 0.00 A. Peak 10275 from aliabs.peaks (2.99, 3.92, 50.80 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.97: HB3 ASN 128 + HD2 PRO 129 OK 97 97 100 100 1.6-4.1 1.8/10274=74...(45) Violated in 1 structures by 0.00 A. Peak 10276 from aliabs.peaks (6.57, 4.63, 65.40 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 117 + HA PRO 129 OK 92 95 100 97 2.0-3.1 9409=48, 9571/9591=44...(11) Violated in 0 structures by 0.00 A. Peak 10277 from aliabs.peaks (7.17, 4.63, 65.40 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 10278 from aliabs.peaks (6.59, 3.95, 50.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.68: QE TYR 117 + HD3 PRO 129 OK 68 68 100 100 4.6-5.8 10276/3.6=88...(7) Violated in 0 structures by 0.00 A. Peak 10281 from aliabs.peaks (7.17, 2.09, 31.98 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.94: QD TYR 117 + HB2 PRO 129 OK 65 65 100 100 5.6-6.2 ~10276=95, ~9530=92...(13) QD TYR 27 + HB3 LYS 36 OK 61 61 100 100 1.9-3.8 ~9779=83, ~10813=80...(40) H LYS 36 + HB3 LYS 36 OK 56 56 100 100 2.9-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 10282 from aliabs.peaks (2.81, 2.17, 27.79 ppm; 5.74 A): 1 out of 5 assignments used, quality = 0.99: HB2 ASN 128 + HG2 PRO 129 OK 99 99 100 100 4.6-5.5 9519/1.8=98...(43) HB3 ASN 139 - HB3 LYS 86 poor 10 55 85 22 5.4-7.1 ~10362=17, ~4197=4 HB2 ASN 130 - HG2 PRO 129 far 9 95 10 - 5.5-7.0 HB2 ASN 139 - HB3 LYS 86 far 0 43 0 - 6.5-8.1 HB3 ASN 84 - HB3 LYS 86 far 0 45 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 10283 from aliabs.peaks (2.81, 2.09, 31.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.38: HB2 ASP 40 + HB3 LYS 36 OK 38 68 95 59 4.0-5.3 10817/4.5=25, ~6272=13...(10) HB2 ASN 130 - HB2 PRO 129 far 5 97 5 - 5.2-6.2 HB2 ASN 128 - HB2 PRO 129 far 0 98 0 - 5.8-6.7 HB3 ASP 41 - HB3 LYS 36 far 0 68 0 - 8.8-11.0 Violated in 4 structures by 0.06 A. Peak 10284 from aliabs.peaks (2.97, 2.09, 31.98 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.94: HB3 TYR 27 + HB3 LYS 36 OK 77 77 100 100 4.1-5.9 11208/3.0=87, ~10970=83...(22) HB3 ASN 128 + HB2 PRO 129 OK 73 73 100 100 5.1-5.7 9527/2.3=99, 9525/3.0=99...(39) HB3 PHE 67 - HB3 LYS 36 far 0 58 0 - 8.7-9.8 HB2 ASP 30 - HB3 LYS 36 far 0 78 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 10285 from aliabs.peaks (2.42, 4.57, 55.90 ppm; 3.94 A): 0 out of 3 assignments used, quality = 0.00: HG2 MET 11 - HA HIS 10 far 0 73 0 - 4.8-6.8 HG2 GLN 133 - HA ASN 130 far 0 100 0 - 5.3-5.9 HG3 GLN 133 - HA ASN 130 far 0 99 0 - 6.1-6.8 Violated in 20 structures by 1.11 A. Peak 10286 from aliabs.peaks (7.76, 4.57, 55.90 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 10287 from aliabs.peaks (7.84, 4.57, 55.90 ppm; 5.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 10288 from aliabs.peaks (3.84, 2.46, 36.81 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 127 + HG3 GLU 131 OK 100 100 100 100 4.3-5.6 ~2232=93, 9501=93...(12) HA GLN 133 - HG3 GLU 131 far 0 100 0 - 7.3-8.5 Violated in 3 structures by 0.04 A. Peak 10289 from aliabs.peaks (4.62, 4.14, 58.26 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 129 + HA GLU 131 OK 94 95 100 100 6.8-7.0 10403/3.6=96...(5) Violated in 19 structures by 0.11 A. Peak 10290 from aliabs.peaks (0.80, 2.09, 30.00 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB2 GLU 131 OK 100 100 100 100 2.0-4.4 8759=74, 2.1/8752=71...(23) QD1 ILE 136 - HB2 GLU 131 far 0 63 0 - 6.2-7.5 QD1 LEU 79 - HB2 GLU 131 far 0 100 0 - 8.2-10.2 QD2 LEU 126 - HB2 GLU 131 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 10291 from aliabs.peaks (0.92, 2.09, 30.00 ppm; 4.68 A increased from 4.16 A): 1 out of 6 assignments used, quality = 0.90: QG2 VAL 80 + HB2 GLU 131 OK 90 90 100 100 2.4-4.5 2.1/10404=89, 8752=83...(26) QD1 ILE 101 - HB3 LYS 61 far 0 58 0 - 6.9-7.5 QG1 VAL 63 - HB3 LYS 61 far 0 93 0 - 7.3-7.6 QD1 LEU 97 - HB3 LYS 61 far 0 60 0 - 8.5-8.8 QG2 ILE 136 - HB3 GLU 142 far 0 47 0 - 9.1-9.7 QG2 ILE 136 - HB2 GLU 131 far 0 63 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10292 from aliabs.peaks (0.78, 4.08, 57.69 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + HA LEU 132 OK 99 99 100 100 3.2-3.5 9667=88, 9685/4511=80...(14) QG1 VAL 80 + HA LEU 132 OK 76 76 100 100 1.9-2.1 2.1/8748=88...(22) QD1 LEU 79 - HA LEU 132 far 0 92 0 - 5.6-6.2 QD2 LEU 95 - HA LEU 26 far 0 49 0 - 7.5-7.7 QG2 VAL 73 - HA LEU 132 far 0 97 0 - 9.1-9.5 QD2 LEU 108 - HA LEU 26 far 0 33 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10293 from aliabs.peaks (3.99, 0.41, 25.33 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HA MET 113 + QD2 LEU 132 OK 100 100 100 100 3.6-4.4 3723/9330=69...(17) HB3 SER 127 - QD2 LEU 132 far 0 100 0 - 5.2-7.7 HA LYS 114 - QD2 LEU 132 far 0 99 0 - 6.0-7.1 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.7-10.1 HA GLU 122 - QD2 LEU 132 far 0 87 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 10294 from aliabs.peaks (6.56, 0.60, 23.67 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + QD1 LEU 132 OK 100 100 100 100 3.2-4.5 9571/2.1=97, 4733=97...(10) Violated in 0 structures by 0.00 A. Peak 10295 from aliabs.peaks (7.17, 0.60, 23.67 ppm; 5.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 10296 from aliabs.peaks (0.80, 1.26, 40.08 ppm; 5.08 A): 3 out of 6 assignments used, quality = 1.00: QG1 VAL 80 + HB2 LEU 132 OK 97 97 100 100 3.6-3.8 2.1/8754=99, ~9987=78...(43) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 3.8-4.2 10467=72, 9685/3.2=70...(21) QD1 LEU 79 + HB2 LEU 132 OK 65 100 65 100 5.3-5.8 ~8738=61, ~8738=60...(16) QG2 VAL 73 - HB2 LEU 132 far 0 73 0 - 8.7-9.1 QG2 THR 74 - HB2 LEU 132 far 0 100 0 - 9.1-9.6 QD2 LEU 126 - HB2 LEU 132 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10297 from aliabs.peaks (0.78, 0.60, 23.67 ppm; 2.92 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 136 + QD1 LEU 132 OK 100 100 100 100 1.6-1.6 9685=98, 9688/2.1=55...(27) QD1 LEU 79 + QD1 LEU 132 OK 82 87 100 95 2.9-3.4 ~8738=26, ~8738=26...(28) QG1 VAL 80 + QD1 LEU 132 OK 68 68 100 100 3.0-3.4 2.1/9600=63...(33) QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 6.2-6.5 QG2 THR 74 - QD1 LEU 132 far 0 85 0 - 7.7-8.0 QD1 LEU 108 - QD1 LEU 132 far 0 90 0 - 8.1-8.7 QD2 LEU 126 - QD1 LEU 132 far 0 68 0 - 8.7-9.1 QD2 LEU 108 - QD1 LEU 132 far 0 78 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 10298 from aliabs.peaks (1.53, 0.60, 23.67 ppm; 3.41 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 135 + QD1 LEU 132 OK 100 100 100 100 2.6-3.0 9628=100, 10317/10004=62...(23) HB3 LEU 79 + QD1 LEU 132 OK 92 93 100 98 3.0-3.9 9599/2.1=41...(26) HG2 ARG 109 + QD1 LEU 132 OK 39 65 90 67 3.3-4.6 10022/10004=22...(10) HG3 LYS 85 - QD1 LEU 132 far 0 99 0 - 8.5-8.9 HG3 LYS 76 - QD1 LEU 132 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10299 from aliabs.peaks (1.67, 0.60, 23.67 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.1-3.4 2.1/9685=94, 9684=91...(25) HG2 ARG 140 - QD1 LEU 132 far 0 92 0 - 7.7-8.0 HB2 LYS 114 - QD1 LEU 132 far 0 85 0 - 8.4-9.7 HG2 ARG 124 - QD1 LEU 132 far 0 92 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10300 from aliabs.peaks (1.82, 0.60, 23.67 ppm; 4.65 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.98: HB VAL 80 + QD1 LEU 132 OK 98 98 100 100 4.2-4.7 2.1/9600=100...(28) HD3 LYS 86 - QD1 LEU 132 far 0 85 0 - 8.5-10.7 HB2 ARG 124 - QD1 LEU 132 far 0 99 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 10301 from aliabs.peaks (2.19, 0.41, 25.33 ppm; 4.49 A increased from 4.23 A): 1 out of 2 assignments used, quality = 1.00: HB2 MET 113 + QD2 LEU 132 OK 100 100 100 100 3.5-4.6 3724/9330=93...(18) HG2 PRO 129 - QD2 LEU 132 far 0 93 0 - 5.7-6.6 Violated in 1 structures by 0.01 A. Peak 10302 from aliabs.peaks (0.77, 1.38, 26.96 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 136 + HG LEU 132 OK 100 100 100 100 1.9-2.3 9688=97, 9685/2.1=91...(24) QD1 LEU 79 - HG LEU 132 far 0 63 0 - 5.3-5.9 QG2 VAL 73 - HG LEU 132 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10303 from aliabs.peaks (1.88, 2.42, 33.16 ppm; 4.16 A increased from 3.50 A): 4 out of 9 assignments used, quality = 1.00: HB3 LYS 48 + HG3 GLN 47 OK 98 98 100 99 2.6-4.0 2.9/10305=66...(22) HB3 LYS 48 + HG2 GLN 47 OK 49 98 50 99 3.4-5.4 ~10305=43, 11664/3.0=39...(24) HB2 LYS 48 + HG3 GLN 47 OK 47 95 50 99 4.1-5.0 2.9/10305=66...(21) HB2 LYS 48 + HG2 GLN 47 OK 28 95 30 99 4.6-6.5 ~10305=43, ~9822=37...(23) HB3 GLU 28 - HG3 GLN 25 far 2 37 5 - 4.6-6.7 HB3 LYS 24 - HG3 GLN 25 far 0 40 0 - 6.3-8.1 HB2 GLN 62 - HG3 GLN 25 far 0 41 0 - 6.5-7.9 HB3 ARG 140 - HG3 GLN 133 far 0 95 0 - 8.7-10.0 HB3 ARG 141 - HG3 GLN 133 far 0 98 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 10304 from aliabs.peaks (1.62, 2.42, 33.16 ppm; 4.14 A): 2 out of 8 assignments used, quality = 0.72: HG3 LYS 48 + HG3 GLN 47 OK 63 99 65 99 2.9-5.4 1.8/10305=80...(19) HG3 LYS 48 + HG2 GLN 47 OK 24 99 25 99 3.7-6.7 ~10305=57, ~9822=46...(21) HD2 LYS 24 - HG3 GLN 25 far 0 49 0 - 5.2-9.8 HG3 ARG 49 - HG3 GLN 47 far 0 99 0 - 5.2-8.5 HB3 LEU 26 - HG3 GLN 25 far 0 26 0 - 5.4-7.2 HG3 ARG 49 - HG2 GLN 47 far 0 99 0 - 6.0-9.7 HB3 LEU 64 - HG3 GLN 25 far 0 49 0 - 7.2-8.9 HG2 ARG 141 - HG3 GLN 133 far 0 97 0 - 9.6-13.7 Violated in 15 structures by 0.37 A. Peak 10305 from aliabs.peaks (1.47, 2.42, 33.16 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.31: HG2 LYS 48 + HG3 GLN 47 OK 31 57 55 97 3.8-5.4 1.8/10304=51, 9822=27...(20) HG2 LYS 48 - HG2 GLN 47 far 3 57 5 - 4.4-6.9 QB ALA 134 - HG3 GLN 133 far 0 95 0 - 4.6-6.2 QB ALA 134 - HG2 GLN 133 far 0 94 0 - 5.2-6.0 HB3 LEU 29 - HG3 GLN 25 far 0 47 0 - 5.5-7.7 HG2 LYS 24 - HG3 GLN 25 far 0 29 0 - 6.2-8.7 HB3 LEU 66 - HG3 GLN 25 far 0 53 0 - 9.3-11.0 Violated in 19 structures by 0.59 A. Peak 10306 from aliabs.peaks (0.77, 2.42, 33.16 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 136 + HG3 GLN 133 OK 99 99 100 100 3.8-4.2 9671=93, 9666/4.0=62...(19) QD1 ILE 136 - HG2 GLN 133 far 0 99 0 - 5.0-5.2 QD2 LEU 95 - HG3 GLN 25 far 0 26 0 - 7.4-8.5 QD2 LEU 108 - HG3 GLN 25 far 0 50 0 - 9.2-10.7 Violated in 1 structures by 0.00 A. Peak 10307 from aliabs.peaks (0.89, 2.42, 33.16 ppm; 5.03 A): 1 out of 13 assignments used, quality = 1.00: QG2 ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.7-5.1 9665/3.5=80...(16) QG2 ILE 56 - HG3 GLN 25 poor 8 54 45 35 5.1-6.4 ~8254=23, 8875/2.9=6...(4) QG2 ILE 136 - HG2 GLN 133 far 0 100 0 - 6.0-6.3 QD1 LEU 64 - HG3 GLN 25 far 0 33 0 - 6.4-7.9 QG2 ILE 83 - HG3 GLN 133 far 0 65 0 - 6.8-7.3 QG2 VAL 80 - HG3 GLN 133 far 0 93 0 - 7.4-7.8 HB2 LEU 64 - HG3 GLN 25 far 0 29 0 - 7.5-9.3 QD1 LEU 97 - HG3 GLN 25 far 0 53 0 - 7.8-9.3 QG2 VAL 80 - HG2 GLN 133 far 0 93 0 - 8.0-8.1 QG2 ILE 83 - HG2 GLN 133 far 0 65 0 - 8.1-8.5 QD1 ILE 101 - HG3 GLN 25 far 0 54 0 - 9.3-11.1 HB3 LEU 42 - HG2 GLN 47 far 0 73 0 - 9.3-11.5 HB3 LEU 42 - HG3 GLN 47 far 0 73 0 - 9.7-10.5 Violated in 4 structures by 0.00 A. Peak 10308 from aliabs.peaks (1.48, 2.14, 27.86 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 134 + HB3 GLN 133 OK 100 100 100 100 3.9-4.2 9638=93, 4575/4.5=71...(23) QB ALA 134 + HB2 GLN 133 OK 65 100 65 100 5.1-5.4 9638/1.8=87, 4575/4.5=71...(24) Violated in 0 structures by 0.00 A. Peak 10309 from aliabs.peaks (0.61, 2.42, 33.16 ppm; 6.45 A increased from 5.16 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 132 + HG3 GLN 133 OK 100 100 100 100 5.6-6.3 9685/9671=98...(13) QD1 LEU 132 + HG2 GLN 133 OK 100 100 100 100 6.7-7.0 9620/4.0=88, 7683/4.5=87...(9) QD1 LEU 66 - HG3 GLN 25 far 0 53 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 10310 from aliabs.peaks (0.40, 2.42, 33.16 ppm; 6.58 A increased from 6.19 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG3 GLN 133 OK 97 97 100 100 5.1-6.7 9686/9671=95...(9) QD2 LEU 132 + HG2 GLN 133 OK 97 97 100 100 6.1-6.8 7682/4.5=89, 9572/4.0=86...(8) Violated in 0 structures by 0.00 A. Peak 10311 from aliabs.peaks (1.38, 3.84, 58.15 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 132 + HA GLN 133 OK 100 100 100 100 2.8-3.2 9688/9666=85...(14) HB2 ARG 109 - HA GLN 133 far 0 97 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 10312 from aliabs.peaks (1.36, 2.42, 33.16 ppm; 5.93 A increased from 4.75 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 132 + HG3 GLN 133 OK 87 87 100 100 4.7-5.8 9688/9671=90...(9) HG LEU 132 + HG2 GLN 133 OK 86 87 100 99 5.8-6.2 7681/4.5=71...(7) HB3 ARG 49 - HG3 GLN 47 far 0 98 0 - 7.5-8.2 QB ALA 60 - HG3 GLN 25 far 0 38 0 - 8.0-9.6 HB3 ARG 49 - HG2 GLN 47 far 0 98 0 - 8.3-9.5 HB3 LEU 39 - HG3 GLN 25 far 0 42 0 - 8.9-10.7 HB2 LEU 69 - HG3 GLN 25 far 0 33 0 - 9.7-11.2 HB2 ARG 109 - HG3 GLN 133 far 0 57 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 10314 from aliabs.peaks (2.96, 2.42, 33.16 ppm; 5.65 A increased from 5.02 A): 4 out of 10 assignments used, quality = 1.00: HE2 LYS 48 + HG3 GLN 47 OK 98 99 100 100 2.7-5.7 3.6/10305=88...(12) HE3 LYS 48 + HG3 GLN 47 OK 96 97 100 99 3.9-5.9 3.6/10305=88...(10) HE2 LYS 48 + HG2 GLN 47 OK 55 99 65 85 3.6-7.2 6.0/9821=27...(11) HE3 LYS 48 + HG2 GLN 47 OK 41 97 50 84 4.7-7.3 6.0/9821=27...(10) HB3 ASN 130 - HG2 GLN 133 far 0 87 0 - 7.0-8.7 HB3 PHE 67 - HG3 GLN 25 far 0 54 0 - 7.3-9.4 HB3 TYR 27 - HG3 GLN 25 far 0 45 0 - 7.4-9.3 HB3 ASN 130 - HG3 GLN 133 far 0 87 0 - 8.0-9.4 HB2 HIS 14 - HG3 GLN 25 far 0 38 0 - 8.6-16.3 HB2 ASP 30 - HG3 GLN 25 far 0 41 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 10315 from aliabs.peaks (3.25, 2.42, 33.16 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 52 - HG2 GLN 47 far 9 90 10 - 4.7-8.1 HD2 PRO 52 - HG3 GLN 47 far 0 90 0 - 6.0-7.7 Violated in 18 structures by 0.99 A. Peak 10316 from aliabs.peaks (3.95, 2.42, 33.16 ppm; 3.95 A): 3 out of 3 assignments used, quality = 0.99: HA LYS 48 + HG3 GLN 47 OK 95 96 100 100 3.1-3.7 3.8/10305=49, 9821=42...(26) HA LYS 48 + HG2 GLN 47 OK 80 96 85 99 3.2-5.0 9821=39, 9821/1.8=34...(25) HA LEU 29 + HG3 GLN 25 OK 33 50 90 73 3.6-5.2 372/8066=45...(6) Violated in 0 structures by 0.00 A. Peak 10317 from aliabs.peaks (0.69, 1.54, 18.21 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + QB ALA 135 OK 99 99 100 100 2.1-2.6 10002=71, 2541/10017=59...(22) QD2 LEU 87 - QB ALA 135 far 0 73 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 10318 from aliabs.peaks (0.40, 1.54, 18.21 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 132 - QB ALA 135 far 0 99 0 - 5.0-5.2 Violated in 20 structures by 1.00 A. Peak 10319 from aliabs.peaks (0.88, 1.54, 18.21 ppm; 2.60 A): 1 out of 3 assignments used, quality = 0.82: QG2 ILE 83 + QB ALA 135 OK 82 83 100 99 2.0-2.4 10017=62, 2.1/9643=38...(22) QG2 VAL 80 - QB ALA 135 far 0 81 0 - 3.2-3.5 QG2 ILE 136 - QB ALA 135 far 0 98 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 10320 from aliabs.peaks (2.47, 1.54, 18.21 ppm; 5.74 A increased from 4.84 A): 2 out of 2 assignments used, quality = 0.98: HG3 GLU 131 + QB ALA 135 OK 90 93 100 97 5.0-5.6 9562/9627=75...(7) HB3 GLU 131 + QB ALA 135 OK 80 100 80 100 5.3-6.4 9557/9627=89...(8) Violated in 0 structures by 0.00 A. Peak 10321 from aliabs.peaks (1.87, 1.48, 17.85 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HB3 ARG 141 - QB ALA 134 far 0 83 0 - 7.9-8.8 HB3 ARG 140 - QB ALA 134 far 0 73 0 - 9.8-10.1 Violated in 20 structures by 3.93 A. Peak 10322 from aliabs.peaks (2.09, 1.48, 17.85 ppm; 4.51 A increased from 4.01 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLU 131 + QB ALA 134 OK 100 100 100 100 3.5-4.6 3.0/4574=91, 2.9/9639=65...(8) HB2 PRO 129 - QB ALA 134 far 0 100 0 - 8.4-8.7 Violated in 3 structures by 0.01 A. Peak 10323 from aliabs.peaks (2.69, 1.48, 17.85 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 137 - QB ALA 134 far 0 100 0 - 4.8-5.0 HB2 ASN 84 - QB ALA 134 far 0 57 0 - 7.0-7.9 Violated in 20 structures by 0.86 A. Peak 10324 from aliabs.peaks (2.95, 1.48, 17.85 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASN 130 - QB ALA 134 far 0 89 0 - 5.1-6.7 HE2 LYS 85 - QB ALA 134 far 0 100 0 - 9.8-12.9 HE3 LYS 85 - QB ALA 134 far 0 98 0 - 9.8-12.7 Violated in 20 structures by 2.06 A. Peak 10325 from aliabs.peaks (3.07, 1.54, 18.21 ppm; 5.42 A increased from 5.10 A): 1 out of 4 assignments used, quality = 0.71: HE2 LYS 86 + QB ALA 135 OK 71 98 100 72 5.0-5.3 9743/9732=31...(7) HE3 LYS 86 - QB ALA 135 far 15 97 15 - 5.6-6.7 HA2 GLY 78 - QB ALA 135 far 0 99 0 - 7.5-7.7 HB3 TRP 88 - QB ALA 135 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 10326 from aliabs.peaks (4.46, 0.78, 13.00 ppm; 5.92 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 137 + QD1 ILE 136 OK 97 97 100 100 5.6-5.7 2.9/7765=98, 10343=94...(28) HA ASN 84 - QD1 ILE 136 far 3 65 5 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 10327 from aliabs.peaks (3.84, 1.00, 28.66 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 133 + HG12 ILE 136 OK 100 100 100 100 4.6-4.7 9666/2.1=100, 9616=96...(13) HA THR 110 - HG12 ILE 136 far 0 76 0 - 6.1-7.3 HB2 SER 127 - HG12 ILE 136 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10328 from aliabs.peaks (3.84, 0.89, 16.73 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.89: HA ALA 104 + QG2 ILE 101 OK 67 67 100 100 2.0-2.5 2.1/10181=57...(26) HA GLN 133 + QG2 ILE 136 OK 65 100 65 100 4.3-4.4 4528/2.1=73, 9666/3.0=66...(17) HA THR 110 - QG2 ILE 136 far 0 76 0 - 5.1-6.4 HA LEU 66 - QG2 ILE 56 far 0 61 0 - 5.2-6.2 HB2 SER 100 - QG2 ILE 101 far 0 66 0 - 6.1-7.0 HA LYS 36 - QG2 ILE 56 far 0 44 0 - 9.6-10.9 HA ALA 104 - QG2 ILE 56 far 0 59 0 - 9.8-10.8 HA MET 68 - QG2 ILE 56 far 0 44 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10329 from aliabs.peaks (4.29, 0.89, 16.73 ppm; 5.37 A increased from 5.05 A): 2 out of 7 assignments used, quality = 0.99: HA ARG 140 + QG2 ILE 136 OK 98 98 100 100 4.9-5.3 2.9/9738=81...(11) HA SER 100 + QG2 ILE 101 OK 55 55 100 99 5.8-5.9 7184/4.0=76, ~9166=58...(12) HA ALA 135 - QG2 ILE 136 far 0 73 0 - 6.1-6.1 HA SER 138 - QG2 ILE 136 far 0 87 0 - 6.5-6.7 HA ARG 89 - QG2 ILE 101 far 0 55 0 - 7.2-8.1 HB THR 99 - QG2 ILE 101 far 0 54 0 - 7.6-8.2 HA LEU 95 - QG2 ILE 56 far 0 55 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 10331 from aliabs.peaks (3.98, 0.89, 16.73 ppm; 5.83 A): 5 out of 16 assignments used, quality = 0.98: HB3 SER 138 + QG2 ILE 136 OK 89 95 95 100 6.1-6.5 10475/7762=81...(9) HB3 SER 103 + QG2 ILE 101 OK 46 47 100 97 3.7-5.6 4.6/9193=76...(10) HA ALA 60 + QG2 ILE 101 OK 38 38 100 100 3.8-4.8 ~8319=82, ~10177=82...(15) HB2 SER 103 + QG2 ILE 101 OK 36 38 100 96 3.9-4.5 4.6/9193=76...(10) HA PHE 106 + QG2 ILE 136 OK 21 57 100 37 4.9-6.0 10744/10333=24, 3428/10338=16 HB3 SER 100 - QG2 ILE 101 far 0 38 0 - 6.6-7.1 HB2 SER 138 - QG2 ILE 136 far 0 96 0 - 6.8-7.4 HA PHE 106 - QG2 ILE 101 far 0 33 0 - 7.1-7.5 HA MET 113 - QG2 ILE 136 far 0 95 0 - 8.0-9.0 HA3 GLY 143 - QG2 ILE 136 far 0 76 0 - 8.4-12.1 HB2 SER 103 - QG2 ILE 136 far 0 65 0 - 8.5-9.6 HB3 SER 103 - QG2 ILE 136 far 0 78 0 - 8.6-10.6 HA LEU 69 - QG2 ILE 56 far 0 39 0 - 8.8-9.9 HA LYS 114 - QG2 ILE 136 far 0 92 0 - 8.9-10.7 HA ALA 60 - QG2 ILE 56 far 0 33 0 - 9.4-10.2 HA LYS 114 - QG2 ILE 56 far 0 51 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10332 from aliabs.peaks (3.99, 0.78, 13.00 ppm; 4.65 A): 0 out of 5 assignments used, quality = 0.00: HA MET 113 - QD1 ILE 136 far 0 97 0 - 5.9-7.0 HB3 SER 138 - QD1 ILE 136 far 0 97 0 - 6.0-6.5 HB3 SER 127 - QD1 ILE 136 far 0 99 0 - 6.8-8.3 HB2 SER 138 - QD1 ILE 136 far 0 98 0 - 7.1-7.7 HA LYS 114 - QD1 ILE 136 far 0 96 0 - 8.0-9.4 Violated in 20 structures by 0.55 A. Peak 10333 from aliabs.peaks (3.33, 0.89, 16.73 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 109 + QG2 ILE 136 OK 100 100 100 100 3.2-4.9 1.8/10335=95...(25) HB2 TRP 88 - QG2 ILE 101 far 0 59 0 - 7.1-8.4 HB2 TRP 88 - QG2 ILE 136 far 0 93 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 10334 from aliabs.peaks (3.23, 0.89, 16.73 ppm; 4.31 A increased from 3.63 A): 2 out of 12 assignments used, quality = 0.99: HD3 ARG 140 + QG2 ILE 136 OK 93 93 100 99 2.6-4.4 2.9/11574=63...(10) HD2 ARG 140 + QG2 ILE 136 OK 92 93 100 99 2.6-4.8 2.9/11574=63...(10) HD2 ARG 55 - QG2 ILE 56 far 0 30 0 - 5.4-8.6 HD2 ARG 141 - QG2 ILE 136 far 0 63 0 - 6.8-9.2 HD3 ARG 141 - QG2 ILE 136 far 0 73 0 - 7.0-9.7 HD3 ARG 89 - QG2 ILE 101 far 0 68 0 - 7.9-11.1 HD2 ARG 89 - QG2 ILE 101 far 0 54 0 - 7.9-11.5 HB2 TYR 112 - QG2 ILE 56 far 0 39 0 - 8.0-9.2 HB3 TYR 117 - QG2 ILE 136 far 0 92 0 - 8.7-10.3 HB2 TYR 112 - QG2 ILE 136 far 0 76 0 - 9.4-10.1 HG3 MET 46 - QG2 ILE 56 far 0 50 0 - 9.7-10.7 HB2 TYR 112 - QG2 ILE 101 far 0 45 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10335 from aliabs.peaks (3.10, 0.89, 16.73 ppm; 4.53 A): 1 out of 13 assignments used, quality = 0.98: HD2 ARG 109 + QG2 ILE 136 OK 98 98 100 100 2.3-4.9 9338/9332=72...(25) HB3 PHE 106 - QG2 ILE 101 far 0 52 0 - 5.4-7.5 HB3 PHE 106 - QG2 ILE 136 far 0 85 0 - 5.8-7.9 HA ALA 105 - QG2 ILE 101 far 0 69 0 - 6.1-6.5 HA VAL 80 - QG2 ILE 136 far 0 63 0 - 6.9-7.2 HD2 ARG 145 - QG2 ILE 101 far 0 62 0 - 7.4-23.6 HD3 ARG 145 - QG2 ILE 136 far 0 95 0 - 7.6-18.5 HB3 HIS 10 - QG2 ILE 101 far 0 50 0 - 7.6-19.3 HA ALA 105 - QG2 ILE 136 far 0 100 0 - 8.1-9.2 HD3 ARG 145 - QG2 ILE 101 far 0 61 0 - 8.6-23.2 HB3 ASN 96 - QG2 ILE 56 far 0 53 0 - 8.7-10.1 HD2 ARG 145 - QG2 ILE 136 far 0 96 0 - 8.9-19.1 HB3 ASN 96 - QG2 ILE 101 far 0 61 0 - 9.5-11.1 Violated in 2 structures by 0.02 A. Peak 10336 from aliabs.peaks (2.81, 0.89, 16.73 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.79: HB2 ASN 139 + QG2 ILE 136 OK 79 81 100 99 3.4-3.8 4601/4612=59...(18) HB3 ASN 139 - QG2 ILE 136 far 0 100 0 - 4.7-5.0 HG3 GLN 111 - QG2 ILE 56 far 0 41 0 - 5.4-7.3 HG3 GLN 111 - QG2 ILE 101 far 0 47 0 - 6.8-8.9 HE3 LYS 114 - QG2 ILE 56 far 0 53 0 - 6.9-10.3 HB3 ASN 84 - QG2 ILE 136 far 0 93 0 - 8.1-9.8 HG3 GLN 111 - QG2 ILE 136 far 0 78 0 - 9.2-11.1 HE3 LYS 114 - QG2 ILE 136 far 0 95 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 10337 from aliabs.peaks (2.41, 0.89, 16.73 ppm; 5.14 A increased from 4.84 A): 3 out of 11 assignments used, quality = 1.00: HG3 GLN 133 + QG2 ILE 136 OK 97 97 100 100 4.7-5.1 10307=88, 3.5/9665=82...(16) HG3 MET 59 + QG2 ILE 101 OK 65 65 100 100 2.5-5.2 9181/3.1=42, ~10132=37...(36) HG2 MET 59 + QG2 ILE 101 OK 62 62 100 100 3.5-5.4 ~10132=37, ~9181=34...(38) HG2 MET 59 - QG2 ILE 56 poor 16 54 30 - 4.7-7.7 HG3 GLN 25 - QG2 ILE 56 poor 10 57 50 36 5.1-6.4 ~8254=24, 2.9/8875=8, 10307=7 HG3 MET 59 - QG2 ILE 56 far 9 57 15 - 5.6-8.1 HG2 GLN 133 - QG2 ILE 136 far 0 97 0 - 6.0-6.3 QE MET 46 - QG2 ILE 56 far 0 54 0 - 6.9-7.9 HG2 MET 68 - QG2 ILE 56 far 0 42 0 - 8.8-9.5 HB ILE 91 - QG2 ILE 101 far 0 68 0 - 8.8-9.4 HG2 MET 46 - QG2 ILE 56 far 0 56 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10338 from aliabs.peaks (1.37, 0.89, 16.73 ppm; 4.87 A increased from 4.33 A): 2 out of 7 assignments used, quality = 0.85: HB2 ARG 109 + QG2 ILE 136 OK 80 83 100 97 4.5-4.9 3.6/10335=65...(14) HG LEU 132 + QG2 ILE 136 OK 25 99 25 100 5.3-5.7 9688/3.0=92, ~10422=65...(30) HB2 LEU 69 - QG2 ILE 56 far 0 52 0 - 6.8-7.8 HB3 LEU 39 - QG2 ILE 56 far 0 59 0 - 6.9-8.9 HG2 LYS 86 - QG2 ILE 136 far 0 81 0 - 8.1-9.8 HB VAL 82 - QG2 ILE 136 far 0 78 0 - 8.7-9.2 HB2 ARG 109 - QG2 ILE 101 far 0 50 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 10339 from aliabs.peaks (1.54, 1.00, 28.66 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 135 + HG12 ILE 136 OK 99 99 100 100 3.6-3.8 10964=98, 9689/2.1=88...(15) HG2 ARG 109 + HG12 ILE 136 OK 89 89 100 100 3.1-4.2 ~9669=42, ~9669=38...(31) HB3 LEU 79 - HG12 ILE 136 far 0 100 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 10340 from aliabs.peaks (1.26, 0.78, 13.00 ppm; 4.17 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 3.8-4.2 3.2/9685=82, 3.0/9688=79...(20) Violated in 1 structures by 0.00 A. Peak 10341 from aliabs.peaks (1.99, 0.78, 13.00 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.91: QE MET 113 + QD1 ILE 136 OK 91 93 100 98 2.1-2.8 9331=82, 9332/3.0=34...(14) HB2 GLN 111 - QD1 ILE 136 far 0 100 0 - 9.8-10.5 QE MET 59 - QD1 ILE 136 far 0 87 0 - 10.0-10.9 Violated in 4 structures by 0.01 A. Peak 10342 from aliabs.peaks (0.60, 1.00, 28.66 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG12 ILE 136 OK 100 100 100 100 3.1-3.3 10422/1.8=100...(26) Violated in 0 structures by 0.00 A. Peak 10343 from aliabs.peaks (0.78, 4.47, 56.38 ppm; 5.92 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 136 + HA ASP 137 OK 99 99 100 100 5.6-5.7 3.0/9679=99, 7765/2.9=97...(28) QG1 VAL 80 - HA ASP 137 far 0 73 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 10344 from aliabs.peaks (1.83, 4.27, 60.21 ppm; 4.83 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.96: HB2 ARG 141 + HA SER 138 OK 96 96 100 100 3.9-4.7 1.8/9717=99...(10) Violated in 0 structures by 0.00 A. Peak 10345 from aliabs.peaks (1.70, 4.27, 60.21 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.80: HG3 ARG 141 + HA SER 138 OK 80 81 100 100 3.2-4.6 2.8/9717=85...(12) HD2 LYS 86 - HA SER 138 far 0 100 0 - 7.9-9.1 HB3 ARG 144 - HA SER 138 far 0 68 0 - 8.2-15.2 Violated in 0 structures by 0.00 A. Peak 10346 from aliabs.peaks (1.67, 2.69, 40.38 ppm; 5.69 A): 2 out of 3 assignments used, quality = 0.97: HG2 ARG 140 + HB2 ASP 137 OK 93 93 100 100 4.2-4.9 7764/7767=81...(24) HG3 ARG 141 + HB2 ASP 137 OK 58 93 75 82 3.5-8.7 10468/9716=50...(10) HG13 ILE 136 - HB2 ASP 137 far 0 100 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 10347 from aliabs.peaks (3.19, 4.00, 62.89 ppm; 5.04 A): 3 out of 14 assignments used, quality = 0.64: HD3 ARG 141 + HB2 SER 138 OK 32 92 35 99 4.7-8.1 ~10468=41, ~10345=40...(18) HD2 ARG 141 + HB2 SER 138 OK 29 97 30 99 4.3-6.9 9715/3.0=53, ~10468=41...(19) HD3 ARG 141 + HB3 SER 138 OK 27 92 30 99 4.8-8.4 ~10468=41, ~10345=40...(18) HD2 ARG 141 - HB3 SER 138 poor 19 96 20 - 5.3-7.0 HD3 ARG 144 - HB2 SER 103 far 0 48 0 - 7.1-19.9 HD2 ARG 140 - HB3 SER 138 far 0 71 0 - 7.8-9.7 HD3 ARG 140 - HB3 SER 138 far 0 71 0 - 8.1-9.7 HD2 ARG 144 - HB2 SER 103 far 0 46 0 - 8.4-20.0 HD2 ARG 140 - HB2 SER 138 far 0 71 0 - 8.4-10.1 HD3 ARG 140 - HB2 SER 138 far 0 71 0 - 8.8-10.1 HD3 ARG 144 - HB2 SER 138 far 0 100 0 - 8.9-17.3 HD2 ARG 144 - HB2 SER 138 far 0 99 0 - 9.2-17.3 HD3 ARG 140 - HB2 SER 103 far 0 28 0 - 9.7-14.2 HD2 ARG 144 - HB3 SER 138 far 0 99 0 - 9.8-18.7 Violated in 11 structures by 0.49 A. Peak 10348 from aliabs.peaks (2.78, 4.27, 60.21 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.71: HB3 ASP 137 + HA SER 138 OK 71 71 100 100 4.1-5.1 9719/3.0=67, 7779/2.9=67...(9) HB3 ASN 139 - HA SER 138 far 0 83 0 - 6.6-6.6 HB3 ASN 84 - HA SER 138 far 0 98 0 - 7.5-9.6 Violated in 1 structures by 0.00 A. Peak 10349 from aliabs.peaks (4.45, 4.27, 60.21 ppm; 5.00 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 137 + HA SER 138 OK 76 76 100 100 4.8-4.8 4.9=100 HA ASN 84 - HA SER 138 far 0 93 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 10350 from aliabs.peaks (4.64, 4.27, 60.21 ppm; 4.96 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA SER 138 OK 97 97 100 100 4.7-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 10351 from aliabs.peaks (4.65, 2.69, 40.38 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 139 - HB2 ASP 137 far 0 100 0 - 7.6-8.4 Violated in 20 structures by 1.48 A. Peak 10352 from aliabs.peaks (3.72, 4.01, 62.85 ppm; 4.87 A increased from 3.90 A): 2 out of 8 assignments used, quality = 0.84: HA ILE 136 + HB3 SER 138 OK 66 71 95 98 5.0-5.7 3.6/10475=56...(11) HA THR 107 + HB2 SER 103 OK 54 72 100 75 4.1-4.7 3.0/7258=39...(4) HA3 GLY 15 - HA VAL 63 poor 19 47 40 - 4.1-7.6 HA2 GLY 15 - HA VAL 63 far 7 69 10 - 4.5-8.3 HA ILE 136 - HB2 SER 138 far 0 68 0 - 5.8-6.7 HA LEU 108 - HB2 SER 103 far 0 66 0 - 8.0-8.6 QA GLY 2 - HB3 SER 100 far 0 63 0 - 9.5-40.3 HA LEU 108 - HA VAL 63 far 0 82 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10353 from aliabs.peaks (3.71, 4.47, 56.38 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + HA ASP 137 OK 100 100 100 100 4.8-4.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 10354 from aliabs.peaks (4.27, 4.65, 54.54 ppm; 4.86 A increased from 4.32 A): 2 out of 7 assignments used, quality = 1.00: HA SER 138 + HA ASN 139 OK 100 100 100 100 4.7-4.7 4.8=100 HA ARG 140 + HA ASN 139 OK 73 73 100 100 4.7-4.7 4.9=100 HA GLU 142 - HA ASN 139 far 0 78 0 - 5.5-6.1 HA ALA 135 - HA ASN 139 far 0 98 0 - 6.8-7.2 HA3 GLY 78 - HA ARG 124 far 0 46 0 - 7.5-7.9 HB THR 99 - HA LEU 87 far 0 46 0 - 8.2-10.1 HB THR 92 - HA LEU 87 far 0 33 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 10355 from aliabs.peaks (3.99, 4.65, 54.54 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: HB2 SER 138 + HA ASN 139 OK 100 100 100 100 4.0-4.8 10486=100, 7792/3.0=38...(13) HB3 SER 138 - HA ASN 139 far 0 100 0 - 5.0-5.6 HA GLU 122 - HA ARG 124 far 0 38 0 - 6.6-7.5 HA GLU 75 - HA ARG 124 far 0 43 0 - 9.1-9.9 HB3 SER 127 - HA ARG 124 far 0 49 0 - 9.9-11.0 Violated in 1 structures by 0.02 A. Peak 10356 from aliabs.peaks (3.70, 4.65, 54.54 ppm; 5.79 A): 2 out of 5 assignments used, quality = 1.00: HA ILE 136 + HA ASN 139 OK 100 100 100 100 5.6-5.8 7787/3.0=95, 4601/3.0=94...(16) HB THR 74 + HA ARG 124 OK 43 44 100 99 5.3-6.1 9492/10342=61, ~9476=45...(11) HA ILE 83 - HA ASN 139 far 0 63 0 - 7.1-7.4 HA ILE 83 - HA LEU 87 far 0 23 0 - 7.1-7.7 HA ILE 91 - HA LEU 87 far 0 42 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 10357 from aliabs.peaks (4.43, 4.65, 54.54 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 84 - HA ASN 139 far 0 100 0 - 6.0-6.8 HA ASN 84 - HA LEU 87 far 0 46 0 - 9.0-9.4 Violated in 20 structures by 1.86 A. Peak 10358 from aliabs.peaks (2.10, 4.65, 54.54 ppm; 4.94 A increased from 4.39 A): 1 out of 3 assignments used, quality = 0.99: HB3 GLU 142 + HA ASN 139 OK 99 99 100 100 4.5-5.0 10507=98, 1.8/10378=93...(4) HG2 GLU 122 - HA ARG 124 far 0 46 0 - 9.0-9.7 HB VAL 73 - HA ARG 124 far 0 39 0 - 10.0-10.6 Violated in 1 structures by 0.00 A. Peak 10359 from aliabs.peaks (2.32, 4.65, 54.54 ppm; 5.08 A increased from 4.78 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 142 + HA ASN 139 OK 100 100 100 100 2.2-4.9 10508=98, 3.0/10378=81...(5) HE2 LYS 123 - HA ARG 124 far 0 25 0 - 8.1-8.9 HG3 GLU 81 - HA LEU 87 far 0 24 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 10360 from aliabs.peaks (2.31, 4.00, 62.89 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.84: HG2 GLU 142 + HB2 SER 138 OK 84 98 100 85 5.3-6.6 10359/10486=85 HG2 GLU 142 - HB3 SER 138 lone 1 98 50 2 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 10361 from aliabs.peaks (1.99, 4.65, 54.54 ppm; 3.93 A): 2 out of 7 assignments used, quality = 0.97: HB2 GLU 142 + HA ASN 139 OK 94 99 100 94 3.0-4.1 10378=81, 1.8/10507=51...(4) HB3 ARG 124 + HA ARG 124 OK 49 49 100 100 2.5-2.8 3.0=100 HB2 GLU 90 - HA LEU 87 poor 6 23 25 - 3.6-5.4 HB3 GLU 90 - HA LEU 87 far 0 38 0 - 5.4-6.4 HG3 GLU 122 - HA ARG 124 far 0 30 0 - 7.6-9.8 QE MET 59 - HA LEU 87 far 0 34 0 - 9.6-10.8 QE MET 113 - HA ASN 139 far 0 92 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10362 from aliabs.peaks (1.72, 4.65, 54.54 ppm; 4.79 A): 3 out of 11 assignments used, quality = 0.76: HB2 LYS 85 + HA LEU 87 OK 46 46 100 99 4.2-4.9 6996/3.0=82, ~11673=44...(12) HD2 LYS 86 + HA ASN 139 OK 42 87 80 60 4.8-6.6 9731/7802=40...(6) HG3 ARG 89 + HA LEU 87 OK 25 45 95 60 3.0-6.6 7035/11690=58, 1.8/4199=4 HB3 ARG 144 - HA ASN 139 far 5 97 5 - 4.8-13.3 HG3 ARG 140 - HA ASN 139 far 4 81 5 - 5.3-5.7 HD2 LYS 86 - HA LEU 87 far 0 35 0 - 6.5-7.0 HB3 GLU 81 - HA LEU 87 far 0 44 0 - 7.9-8.9 HB3 ARG 109 - HA ASN 139 far 0 100 0 - 8.6-9.9 HD2 LYS 93 - HA LEU 87 far 0 41 0 - 9.0-12.4 HB3 ARG 109 - HA LEU 87 far 0 46 0 - 9.5-11.7 HB2 GLU 81 - HA LEU 87 far 0 33 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 10363 from aliabs.peaks (0.87, 4.65, 54.54 ppm; 5.37 A increased from 4.52 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 83 + HA ASN 139 OK 99 99 100 100 5.0-5.2 10026/3.0=94...(9) QG2 ILE 136 + HA ASN 139 OK 23 78 30 100 5.9-6.1 10336/3.0=61...(22) QG2 ILE 83 - HA LEU 87 far 0 44 0 - 8.2-8.7 QD1 LEU 97 - HA LEU 87 far 0 29 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10365 from aliabs.peaks (1.64, 2.83, 39.01 ppm; 5.38 A): 1 out of 8 assignments used, quality = 0.97: HG2 ARG 140 + HB2 ASN 139 OK 97 97 100 100 3.9-4.6 1.8/9741=76, 7826/4.6=75...(12) HG13 ILE 136 - HB2 ASN 139 far 0 78 0 - 6.0-6.2 HB3 LEU 26 - HB2 ASP 40 far 0 83 0 - 6.5-7.5 HG3 ARG 144 - HB2 ASN 139 far 0 63 0 - 6.9-15.6 HB2 LYS 114 - HB3 ASN 54 far 0 65 0 - 7.7-11.5 HB2 ARG 145 - HB2 ASN 139 far 0 73 0 - 8.6-17.6 HD2 LYS 24 - HB2 ASP 40 far 0 69 0 - 9.7-13.3 HB2 PRO 57 - HB3 ASN 54 far 0 58 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 10366 from aliabs.peaks (0.88, 4.29, 57.11 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG2 ILE 136 + HA ARG 140 OK 98 98 100 100 4.9-5.3 11015/4707=99...(11) QG2 ILE 83 + HA ARG 140 OK 66 83 100 80 6.8-7.1 10363/4.9=54...(3) Violated in 0 structures by 0.00 A. Peak 10367 from aliabs.peaks (0.89, 1.93, 30.10 ppm; 5.28 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.3-4.4 11575/2.9=84...(14) QG2 ILE 83 - HB2 ARG 140 far 0 65 0 - 6.2-7.0 QG2 VAL 80 - HB2 PRO 118 far 0 92 0 - 9.5-10.9 HB3 LEU 42 - HB2 PRO 118 far 0 74 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 10368 from aliabs.peaks (2.82, 4.29, 57.11 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 139 + HA ARG 140 OK 99 99 100 100 4.4-4.5 10487=84, 10365/4707=46...(15) HB3 ASN 139 + HA ARG 140 OK 88 89 100 99 4.4-4.5 1.8/10487=73...(16) Violated in 0 structures by 0.00 A. Peak 10369 from aliabs.peaks (4.46, 4.29, 57.11 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 137 - HA ARG 140 far 0 100 0 - 5.1-5.4 HA SER 103 - HA ARG 140 far 0 100 0 - 9.6-11.5 Violated in 20 structures by 1.08 A. Peak 10370 from aliabs.peaks (4.66, 4.29, 57.11 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA ARG 140 OK 97 97 100 100 4.7-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 10372 from aliabs.peaks (4.47, 1.67, 27.30 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.85: HA ASP 137 + HG2 ARG 140 OK 80 80 100 100 1.8-2.7 9704=81, 10498/1.8=74...(18) HA ASP 137 + HG3 ARG 141 OK 22 69 50 64 3.8-7.2 4.9/10468=32, 9704=19...(8) HA SER 103 - HG2 ARG 89 far 0 100 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 10373 from aliabs.peaks (4.46, 1.74, 27.04 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.96: HA ASP 137 + HG3 ARG 140 OK 96 96 100 100 2.0-4.3 9703=87, 7814/7827=67...(16) HA SER 103 - HG3 ARG 89 far 0 63 0 - 7.7-12.8 HA ASN 84 - HG3 ARG 140 far 0 71 0 - 9.6-10.4 HA SER 103 - HG3 ARG 140 far 0 97 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 10374 from aliabs.peaks (4.66, 1.93, 30.10 ppm; 6.02 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.90: HA ASN 139 + HB2 ARG 140 OK 90 90 100 100 5.8-5.9 3.6/7824=100, ~10487=58...(17) Violated in 0 structures by 0.00 A. Peak 10375 from aliabs.peaks (3.96, 4.24, 56.73 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.86: HA3 GLY 143 + HA GLU 142 OK 86 86 100 100 4.4-4.9 3.0/7865=88, 9754=85...(9) HA3 GLY 143 - HA ARG 141 poor 8 100 30 27 4.9-7.6 ~9752=15, 3.0/4837=7...(4) Violated in 0 structures by 0.00 A. Peak 10376 from aliabs.peaks (0.88, 3.22, 43.34 ppm; 4.35 A): 2 out of 12 assignments used, quality = 1.00: QG2 ILE 136 + HD3 ARG 140 OK 97 98 100 99 2.6-4.4 11016/2.9=66...(10) QG2 ILE 136 + HD2 ARG 140 OK 97 98 100 99 2.6-4.8 11016/2.9=66...(10) QG2 ILE 56 - HD2 ARG 55 far 0 66 0 - 5.4-8.6 QG2 ILE 83 - HD2 ARG 140 far 0 83 0 - 6.4-8.2 QG2 ILE 83 - HD3 ARG 140 far 0 83 0 - 6.5-8.1 QD1 ILE 101 - HD3 ARG 89 far 0 58 0 - 6.7-10.0 QG2 ILE 136 - HD2 ARG 141 far 0 76 0 - 6.8-9.2 QG2 ILE 136 - HD3 ARG 141 far 0 87 0 - 7.0-9.7 QG2 ILE 83 - HD3 ARG 141 far 0 70 0 - 7.5-10.7 QD1 LEU 97 - HD3 ARG 89 far 0 57 0 - 7.6-10.4 QG2 ILE 101 - HD3 ARG 89 far 0 59 0 - 7.9-11.1 QG2 ILE 83 - HD2 ARG 141 far 0 60 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 10377 from aliabs.peaks (0.79, 3.22, 43.34 ppm; 4.60 A): 0 out of 11 assignments used, quality = 0.00: QD1 ILE 136 - HD3 ARG 140 far 0 97 0 - 6.1-7.8 QD1 LEU 108 - HD3 ARG 89 far 0 43 0 - 6.1-7.7 QD1 ILE 136 - HD2 ARG 140 far 0 97 0 - 6.2-8.1 QD2 LEU 108 - HD3 ARG 89 far 0 33 0 - 8.1-9.9 QD1 ILE 136 - HD2 ARG 141 far 0 75 0 - 8.3-10.7 QD1 ILE 136 - HD3 ARG 141 far 0 86 0 - 8.5-11.6 QD1 LEU 72 - HD3 ARG 89 far 0 50 0 - 9.2-11.0 QD1 LEU 79 - HD2 ARG 140 far 0 95 0 - 9.7-12.6 QG1 VAL 80 - HD3 ARG 141 far 0 68 0 - 9.8-13.0 QD1 LEU 79 - HD3 ARG 140 far 0 95 0 - 9.9-12.0 QG1 VAL 80 - HD2 ARG 141 far 0 58 0 - 9.9-11.8 Violated in 20 structures by 0.96 A. Peak 10378 from aliabs.peaks (4.64, 1.98, 29.77 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.92: HA ASN 139 + HB2 GLU 142 OK 92 100 100 93 3.0-4.1 10361=65, 10507/1.8=60...(4) Violated in 0 structures by 0.00 A. Peak 10379 from aliabs.peaks (4.63, 4.25, 56.56 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 139 - HA GLU 142 far 0 81 0 - 5.5-6.1 HA ASN 139 - HA ARG 141 far 0 63 0 - 6.5-6.7 Violated in 20 structures by 0.73 A. Peak 10380 from aliabs.peaks (4.65, 2.10, 29.77 ppm; 4.89 A increased from 4.60 A): 2 out of 5 assignments used, quality = 1.00: HA ASN 139 + HB3 GLU 142 OK 99 100 100 100 4.5-5.0 10358=95, 10378/1.8=88 HA GLN 62 + HB3 LYS 61 OK 33 53 100 63 4.6-5.0 2.9/6578=33, ~10528=19...(7) HA PRO 129 - HB2 GLU 131 far 0 60 0 - 5.9-7.7 HA MET 11 - HB3 LYS 61 far 0 44 0 - 7.6-10.3 HA ASP 16 - HB3 LYS 61 far 0 63 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 10381 from aliabs.peaks (3.93, 4.37, 55.57 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 143 + HA ARG 144 OK 99 99 100 100 4.4-4.7 7875/3.0=86...(10) HA PHE 106 - HA ARG 144 far 0 71 0 - 9.2-17.4 Violated in 1 structures by 0.00 A. Peak 10382 from aliabs.peaks (4.14, 4.37, 55.57 ppm; 4.47 A increased from 3.97 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 145 + HA ARG 144 OK 94 96 100 99 4.3-4.3 3.0/7887=93, ~7888=39...(7) Violated in 0 structures by 0.00 A. Peak 10383 from aliabs.peaks (4.26, 3.92, 45.14 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 142 + HA2 GLY 143 OK 98 99 100 99 4.3-4.5 7865/7870=82, 10502=44...(9) HA ARG 141 - HA2 GLY 143 far 0 85 0 - 5.6-7.5 HA SER 138 - HA2 GLY 143 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 10384 from aliabs.peaks (3.99, 4.37, 55.57 ppm; 4.72 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.65: HA3 GLY 143 + HA ARG 144 OK 65 65 100 100 4.4-4.6 1.8/10381=81, ~7875=62...(11) HB3 SER 103 - HA ARG 144 far 0 68 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 10385 from aliabs.peaks (7.12, 1.79, 31.16 ppm; 5.13 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 106 - HB3 ARG 145 far 10 99 10 - 5.0-18.6 HZ PHE 106 - HB3 ARG 145 far 10 97 10 - 2.4-22.2 Violated in 18 structures by 7.10 A. Peak 10386 from aliabs.peaks (4.26, 3.12, 43.40 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 141 - HD3 ARG 145 far 0 71 0 - 7.3-16.5 HA ALA 135 - HD2 ARG 109 far 0 99 0 - 7.6-9.2 HA ARG 141 - HD2 ARG 145 far 0 71 0 - 7.7-17.3 HA GLU 142 - HD2 ARG 145 far 0 93 0 - 8.7-14.4 HA SER 138 - HD2 ARG 109 far 0 98 0 - 10.0-12.6 Violated in 20 structures by 2.98 A. Peak 10387 from aliabs.peaks (4.32, 4.13, 57.32 ppm; 3.86 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 140 - HA ARG 145 far 4 76 5 - 4.3-13.5 Violated in 20 structures by 6.34 A. Peak 10388 from aliabs.peaks (3.21, 4.13, 57.32 ppm; 4.37 A): 0 out of 6 assignments used, quality = 0.00: HD3 ARG 140 - HA ARG 145 far 5 97 5 - 3.7-18.1 HD2 ARG 140 - HA ARG 145 far 5 97 5 - 4.1-17.4 HD3 ARG 144 - HA ARG 145 far 5 90 5 - 4.9-8.3 HD2 ARG 144 - HA ARG 145 far 0 81 0 - 5.1-8.2 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 7.2-15.4 HD2 ARG 141 - HA ARG 145 far 0 100 0 - 8.0-15.7 Violated in 18 structures by 1.42 A. Peak 10389 from aliabs.peaks (3.91, 4.13, 57.32 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 143 - HA ARG 145 far 0 95 0 - 6.5-8.2 Violated in 20 structures by 2.96 A. Peak 10390 from aliabs.peaks (3.72, 4.13, 57.32 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: HA ILE 136 - HA ARG 145 far 0 97 0 - 8.3-18.5 HA THR 107 - HA ARG 145 far 0 99 0 - 9.9-23.9 Violated in 20 structures by 10.06 A. Peak 10394 from aliabs.peaks (1.33, 2.35, 32.00 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HB2 PRO 98 OK 100 100 100 100 4.1-4.5 8327/2.3=97, 9145/3.0=84...(12) Violated in 0 structures by 0.00 A. Peak 10397 from aliabs.peaks (2.04, 4.21, 60.96 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 98 + HA ILE 101 OK 99 100 100 99 3.4-3.8 10534/3.0=67...(9) HG3 PRO 98 + HA ILE 101 OK 86 90 100 95 4.2-5.1 ~10534=47, 9183/3324=35...(8) HB2 PRO 52 - HA PHE 43 far 0 68 0 - 6.1-6.7 HG3 GLU 122 - HA PHE 45 far 0 60 0 - 7.2-9.4 HB2 PRO 52 - HA PHE 45 far 0 92 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 10398 from aliabs.peaks (3.11, 1.19, 41.53 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 105 + HB3 LEU 108 OK 100 100 100 100 3.2-4.3 3414=100, 3413/1.8=84...(14) HD2 ARG 109 - HB3 LEU 108 far 0 100 0 - 6.8-8.0 HB3 PHE 106 - HB3 LEU 108 far 0 93 0 - 7.3-8.6 HA VAL 80 - HB3 LEU 108 far 0 76 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10399 from aliabs.peaks (3.12, 0.93, 41.53 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 105 + HB2 LEU 108 OK 89 89 100 100 4.7-5.1 ~9221=90, 10398/1.8=88...(15) HA LEU 79 - HB2 LEU 108 poor 19 87 55 40 7.0-8.6 8794/8811=30...(3) HD2 ARG 109 - HB2 LEU 108 far 0 98 0 - 7.5-9.4 HB3 PHE 106 - HB2 LEU 108 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 10400 from aliabs.peaks (4.23, 2.01, 17.26 ppm; 5.06 A): 2 out of 8 assignments used, quality = 0.83: HB THR 92 + QE MET 59 OK 78 78 100 100 3.7-5.1 2.1/10097=95...(14) HA ILE 101 + QE MET 59 OK 22 90 25 97 5.5-7.4 3.8/10132=64...(16) HB THR 102 - QE MET 59 far 0 100 0 - 6.6-8.8 HA THR 102 - QE MET 59 far 0 93 0 - 7.3-9.7 HA LYS 93 - QE MET 59 far 0 99 0 - 7.4-8.6 HA ILE 101 - QE MET 11 far 0 50 0 - 8.5-12.6 HB THR 102 - QE MET 11 far 0 61 0 - 9.0-14.2 HA PHE 67 - QE MET 59 far 0 68 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 10401 from aliabs.peaks (4.02, 2.01, 17.26 ppm; 3.47 A): 1 out of 7 assignments used, quality = 0.96: HB THR 107 + QE MET 59 OK 96 97 100 99 1.8-3.1 9249=75, 2.1/10406=70...(20) HB2 SER 103 - QE MET 59 far 0 100 0 - 5.2-7.3 HA LEU 69 - QE MET 59 far 0 98 0 - 5.9-7.8 HA VAL 63 - QE MET 59 far 0 100 0 - 6.4-7.8 HA VAL 63 - QE MET 11 far 0 60 0 - 6.6-11.7 HB3 SER 100 - QE MET 59 far 0 100 0 - 8.2-10.2 HA MET 113 - QE MET 59 far 0 85 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10402 from aliabs.peaks (3.85, 2.01, 17.26 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.98: HA ALA 104 + QE MET 59 OK 98 99 100 100 1.9-3.9 10197=85, 2.1/9200=76...(15) HA LEU 66 - QE MET 59 far 0 90 0 - 5.7-8.1 HB2 SER 100 - QE MET 59 far 0 78 0 - 8.1-9.7 HA MET 68 - QE MET 59 far 0 99 0 - 8.6-10.7 Violated in 1 structures by 0.02 A. Peak 10403 from aliabs.peaks (3.73, 2.01, 17.26 ppm; 4.46 A): 2 out of 7 assignments used, quality = 0.99: HA LEU 108 + QE MET 59 OK 96 99 100 97 2.2-4.1 8369/10409=50, 3473=47...(11) HA THR 107 + QE MET 59 OK 85 90 95 99 4.1-5.1 3.0/10401=80...(16) HA2 GLY 15 - QE MET 11 far 0 52 0 - 6.1-8.9 HA3 GLY 15 - QE MET 11 far 0 40 0 - 6.6-9.5 HA ILE 91 - QE MET 59 far 0 92 0 - 7.2-8.5 HA3 GLY 15 - QE MET 59 far 0 76 0 - 9.1-12.2 HA2 GLY 15 - QE MET 59 far 0 93 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 10404 from aliabs.peaks (1.61, 2.01, 17.26 ppm; 3.68 A): 2 out of 12 assignments used, quality = 0.99: HG LEU 108 + QE MET 59 OK 95 100 100 95 1.8-3.6 2.1/10408=41...(16) HB2 LEU 97 + QE MET 59 OK 86 100 90 96 2.9-4.6 3.2/9129=43...(22) HD2 LYS 61 - QE MET 11 poor 19 54 80 45 1.9-6.0 3.0/10946=13, 3.6/44=11...(7) HD3 LYS 61 - QE MET 11 poor 15 52 65 44 1.9-5.4 3.0/10946=13, 3.6/44=11...(7) HB3 LEU 64 - QE MET 59 far 8 85 10 - 3.4-5.3 HB2 LEU 66 - QE MET 59 far 0 63 0 - 7.8-10.2 HD3 LYS 61 - QE MET 59 far 0 93 0 - 8.0-11.4 HD2 LYS 61 - QE MET 59 far 0 95 0 - 9.3-11.5 HB2 LEU 79 - QE MET 59 far 0 93 0 - 9.8-11.9 HB3 LEU 64 - QE MET 11 far 0 46 0 - 9.8-14.4 HB2 LEU 87 - QE MET 59 far 0 97 0 - 10.0-12.2 HB2 LEU 97 - QE MET 11 far 0 61 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 10405 from aliabs.peaks (1.28, 2.01, 17.26 ppm; 3.20 A increased from 3.01 A): 2 out of 11 assignments used, quality = 0.85: QB ALA 104 + QE MET 59 OK 81 87 95 98 2.4-3.8 9200=80, 2.1/10402=55...(15) HB3 LEU 97 + QE MET 59 OK 20 95 25 85 3.0-5.2 3.2/9129=33...(20) HG3 LYS 61 - QE MET 11 poor 15 51 30 - 2.6-6.1 HG2 LYS 61 - QE MET 11 poor 12 41 30 - 2.0-6.3 QG2 THR 102 - QE MET 59 far 0 99 0 - 5.8-9.0 QG2 THR 99 - QE MET 59 far 0 98 0 - 6.9-8.1 HG3 LYS 24 - QE MET 11 far 0 30 0 - 8.0-16.7 HG3 LYS 61 - QE MET 59 far 0 92 0 - 8.2-10.6 HG2 LYS 61 - QE MET 59 far 0 78 0 - 8.5-10.3 QG2 THR 102 - QE MET 11 far 0 58 0 - 8.7-13.3 QB ALA 104 - QE MET 11 far 0 47 0 - 10.0-12.8 Violated in 1 structures by 0.02 A. Peak 10406 from aliabs.peaks (1.19, 2.01, 17.26 ppm; 3.29 A): 1 out of 9 assignments used, quality = 0.66: QG2 THR 107 + QE MET 59 OK 66 71 100 94 1.9-3.1 2.1/10401=60...(20) QD1 LEU 69 - QE MET 59 far 10 97 10 - 2.9-4.5 HB3 LEU 108 - QE MET 59 far 5 100 5 - 3.7-4.7 QD1 LEU 26 - QE MET 59 far 0 99 0 - 7.5-9.3 QG2 THR 18 - QE MET 11 far 0 60 0 - 7.6-12.0 HG12 ILE 56 - QE MET 59 far 0 100 0 - 8.5-11.6 HB2 LEU 72 - QE MET 59 far 0 99 0 - 8.5-9.9 HG13 ILE 56 - QE MET 59 far 0 97 0 - 9.4-11.3 QG2 THR 107 - QE MET 11 far 0 36 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 10407 from aliabs.peaks (0.88, 2.01, 17.26 ppm; 2.73 A): 3 out of 12 assignments used, quality = 0.98: QD1 LEU 97 + QE MET 59 OK 82 93 100 88 1.7-2.4 9129=33, 9130/10097=21...(25) QD1 ILE 101 + QE MET 59 OK 75 95 95 83 2.2-3.5 2.1/10132=20...(21) QG2 ILE 101 + QE MET 59 OK 55 97 65 88 2.6-4.7 10181/9200=29...(22) QD1 LEU 64 - QE MET 59 far 9 95 10 - 2.3-4.3 QG2 ILE 56 - QE MET 59 far 0 98 0 - 5.7-7.3 QG2 ILE 101 - QE MET 11 far 0 56 0 - 7.3-10.8 QG2 ILE 56 - QE MET 11 far 0 58 0 - 7.8-12.2 QD1 ILE 101 - QE MET 11 far 0 54 0 - 8.1-10.6 QG2 ILE 83 - QE MET 59 far 0 90 0 - 8.6-9.5 QD1 LEU 97 - QE MET 11 far 0 52 0 - 8.9-11.8 QG2 ILE 136 - QE MET 59 far 0 95 0 - 9.1-10.1 QD1 LEU 64 - QE MET 11 far 0 54 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 10408 from aliabs.peaks (0.74, 2.01, 17.26 ppm; 3.16 A): 2 out of 5 assignments used, quality = 0.95: QD2 LEU 108 + QE MET 59 OK 80 93 100 85 1.6-2.3 10170=31, 2.1/10404=22...(16) QD1 LEU 108 + QE MET 59 OK 75 83 100 91 2.4-3.5 9196/9200=47...(18) QG2 VAL 73 - QE MET 59 far 0 63 0 - 5.8-7.3 QD1 LEU 72 - QE MET 59 far 0 71 0 - 8.7-9.8 QD1 LEU 87 - QE MET 59 far 0 85 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 10409 from aliabs.peaks (0.65, 2.01, 17.26 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 64 + QE MET 59 OK 99 100 100 99 2.6-4.1 11013=65, 11375/10406=62...(21) QD1 ILE 56 - QE MET 59 far 0 100 0 - 7.8-9.2 QD2 LEU 79 - QE MET 59 far 0 96 0 - 8.0-9.5 QD1 ILE 56 - QE MET 11 far 0 61 0 - 8.2-13.5 HB3 LEU 116 - QE MET 59 far 0 73 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 10410 from aliabs.peaks (0.88, 2.40, 32.36 ppm; 3.84 A increased from 3.23 A): 9 out of 12 assignments used, quality = 1.00: QD1 LEU 97 + HG2 MET 59 OK 92 92 100 100 1.7-4.0 9129/3.4=51, 2.1/8378=39...(37) QD1 ILE 101 + HG3 MET 59 OK 91 92 100 99 1.9-4.3 9181=40, 8319/10576=27...(42) QD1 LEU 97 + HG3 MET 59 OK 91 91 100 100 1.9-4.1 9129/3.4=51, 2.1/8378=38...(36) QG2 ILE 101 + HG3 MET 59 OK 65 95 70 98 2.5-5.2 10140/3.7=40...(32) QG2 ILE 101 + HG2 MET 59 OK 52 96 55 98 3.5-5.4 10140/3.7=40...(35) QD1 ILE 101 + HG2 MET 59 OK 51 93 55 99 2.1-5.1 9181/1.8=34, 9181=31...(43) QD2 LEU 97 + HG3 MET 59 OK 44 59 75 99 2.4-5.4 8378=46, 8378/1.8=39...(25) QD2 LEU 97 + HG2 MET 59 OK 42 60 70 99 2.9-5.0 8378=47, 8378/1.8=38...(25) QD1 LEU 64 + HG3 MET 59 OK 22 95 25 95 3.9-6.4 ~11013=29, ~10409=27...(26) QD1 LEU 64 - HG2 MET 59 poor 19 96 20 - 4.2-5.7 QG2 ILE 56 - HG2 MET 59 far 0 97 0 - 4.7-7.7 QG2 ILE 56 - HG3 MET 59 far 0 97 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 10411 from aliabs.peaks (1.34, 4.57, 54.70 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HA MET 59 OK 100 100 100 100 4.0-4.1 2.1/8309=95, 3.7/8314=70...(12) Violated in 0 structures by 0.00 A. Peak 10412 from aliabs.peaks (1.23, 2.40, 32.36 ppm; 4.22 A increased from 3.97 A): 4 out of 12 assignments used, quality = 1.00: QG2 THR 107 + HG2 MET 59 OK 95 96 100 99 1.8-4.4 9253=43, 10567/3.4=39...(22) QG2 THR 107 + HG3 MET 59 OK 94 95 100 99 2.1-4.5 9253=42, 10567/3.4=39...(21) HG12 ILE 101 + HG3 MET 59 OK 69 99 70 99 2.3-5.4 10132/3.4=50...(31) HG12 ILE 101 + HG2 MET 59 OK 40 100 40 99 3.6-6.2 10132/3.4=50...(33) HG12 ILE 58 - HG2 MET 59 far 0 95 0 - 5.9-9.7 HG2 LYS 61 - HG3 MET 59 far 0 64 0 - 6.8-10.6 HG13 ILE 58 - HG2 MET 59 far 0 85 0 - 6.9-10.2 HG12 ILE 58 - HG3 MET 59 far 0 94 0 - 7.3-9.1 HG13 ILE 58 - HG3 MET 59 far 0 84 0 - 8.2-9.8 HG2 LYS 61 - HG2 MET 59 far 0 65 0 - 8.4-10.5 HG13 ILE 56 - HG2 MET 59 far 0 65 0 - 8.8-12.5 HG13 ILE 56 - HG3 MET 59 far 0 64 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 10413 from aliabs.peaks (1.33, 2.40, 32.36 ppm; 4.74 A increased from 3.99 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 60 + HG3 MET 59 OK 95 98 100 97 2.2-5.0 10411/3.7=46...(11) QB ALA 60 + HG2 MET 59 OK 71 99 75 97 3.3-5.4 10411/3.7=46...(11) Violated in 0 structures by 0.00 A. Peak 10414 from aliabs.peaks (0.77, 2.40, 32.36 ppm; 5.04 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 108 + HG2 MET 59 OK 98 99 100 99 3.2-5.2 10170/3.4=85, ~10408=28...(15) QD2 LEU 108 + HG3 MET 59 OK 97 98 100 99 3.0-5.5 10170/3.4=85, ~10408=28...(16) QD1 LEU 108 + HG2 MET 59 OK 54 100 55 98 4.9-7.2 ~10170=56, 10569/3.4=40...(16) QD1 LEU 108 - HG3 MET 59 far 10 100 10 - 5.4-6.6 QG2 VAL 73 - HG2 MET 59 far 0 99 0 - 8.9-10.5 QG2 VAL 73 - HG3 MET 59 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 10415 from aliabs.peaks (0.64, 2.40, 32.36 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 64 + HG2 MET 59 OK 92 92 100 100 3.4-5.0 10409/3.4=71, 8374=53...(29) QD2 LEU 64 + HG3 MET 59 OK 59 91 65 100 4.2-6.0 10409/3.4=71...(29) QD1 ILE 56 - HG2 MET 59 far 0 97 0 - 7.2-10.3 QD1 ILE 56 - HG3 MET 59 far 0 97 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 10416 from aliabs.peaks (1.34, 0.57, 16.74 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 60 - QG2 ILE 58 far 0 99 0 - 4.7-4.8 Violated in 20 structures by 1.32 A. Peak 10417 from aliabs.peaks (1.35, 0.54, 10.83 ppm; 3.72 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 60 - QD1 ILE 58 far 0 96 0 - 6.3-6.5 Violated in 20 structures by 2.73 A. Peak 10418 from aliabs.peaks (1.35, 4.43, 57.91 ppm; 6.38 A increased from 5.37 A): 1 out of 1 assignment used, quality = 0.90: QB ALA 60 + HA ILE 58 OK 90 90 100 99 6.1-6.2 8320/3.2=77, ~8318=63...(5) Violated in 0 structures by 0.00 A. Peak 10419 from aliabs.peaks (2.21, 0.54, 10.83 ppm; 5.73 A): 2 out of 3 assignments used, quality = 0.91: HB3 PRO 57 + QD1 ILE 58 OK 78 93 85 98 6.1-6.9 3.9/1585=75...(11) HB2 GLN 25 + QD1 ILE 58 OK 60 60 100 99 5.1-5.9 9873/8350=88...(4) HB2 GLU 28 - QD1 ILE 58 far 0 78 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 10420 from aliabs.peaks (3.73, 1.24, 26.45 ppm; 5.78 A): 4 out of 4 assignments used, quality = 1.00: HA2 GLY 15 + HG13 ILE 58 OK 92 92 100 100 2.2-5.9 8285/2.1=48, ~8285=41...(19) HA3 GLY 15 + HG12 ILE 58 OK 80 81 100 100 3.0-6.1 8285/2.1=49, ~8285=41...(18) HA3 GLY 15 + HG13 ILE 58 OK 76 76 100 100 2.0-4.6 8285/2.1=49, ~8285=41...(19) HA2 GLY 15 + HG12 ILE 58 OK 67 96 70 100 2.0-7.5 8285/2.1=48, ~8285=41...(18) Violated in 0 structures by 0.00 A. Peak 10421 from aliabs.peaks (7.18, 1.66, 31.82 ppm; 5.44 A increased from 5.12 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 5.0-5.6 10589/1.8=94...(10) Violated in 2 structures by 0.01 A. Peak 10422 from aliabs.peaks (7.17, 2.19, 31.82 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HB3 PRO 57 OK 100 100 100 100 3.8-4.5 9350=99, 9352/2.3=82...(13) QE TYR 115 - HB2 MET 46 far 0 99 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 10423 from aliabs.peaks (0.61, 1.80, 27.60 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 66 + HG2 PRO 57 OK 95 97 100 98 3.1-4.3 ~8402=47, 9903/9352=42...(10) QD2 LEU 79 - HG2 PRO 57 far 0 71 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 10424 from aliabs.peaks (0.66, 1.67, 31.76 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.91: QD2 LEU 64 + HB2 PRO 57 OK 91 91 100 100 2.7-3.3 9879/2.3=78...(28) QD2 LEU 66 - HB2 PRO 57 far 0 63 0 - 5.3-7.5 QD1 ILE 56 - HB2 PRO 57 far 0 85 0 - 5.5-7.5 QD1 LEU 126 - HB VAL 71 far 0 92 0 - 8.2-8.9 HB3 LEU 116 - HB VAL 71 far 0 97 0 - 8.7-9.5 QD2 LEU 66 - HB VAL 71 far 0 71 0 - 9.1-10.0 QD2 LEU 64 - HB VAL 71 far 0 98 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 10425 from aliabs.peaks (0.90, 4.42, 62.46 ppm; 5.47 A): 1 out of 7 assignments used, quality = 0.99: QG2 ILE 56 + HA PRO 57 OK 99 99 100 100 3.9-4.3 8263/2.3=90...(10) HB2 LEU 64 - HA PRO 57 far 4 76 5 - 5.8-7.0 QD1 LEU 64 - HA PRO 57 far 0 63 0 - 7.0-7.3 QD1 LEU 97 - HA PRO 57 far 0 100 0 - 7.3-8.4 QG2 ILE 101 - HA PRO 57 far 0 100 0 - 7.6-8.9 QD1 ILE 101 - HA PRO 57 far 0 100 0 - 8.4-9.7 QD2 LEU 29 - HA PRO 57 far 0 63 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10426 from aliabs.peaks (0.63, 4.42, 62.46 ppm; 5.24 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.78: QD2 LEU 64 + HA PRO 57 OK 78 78 100 100 4.8-5.2 10593/2.3=75...(13) QD1 ILE 56 - HA PRO 57 far 9 89 10 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 10427 from aliabs.peaks (0.57, 4.42, 62.46 ppm; 5.53 A): 2 out of 2 assignments used, quality = 0.80: QG2 ILE 58 + HA PRO 57 OK 58 100 100 58 5.5-5.6 2.1/1554=28, ~10419=26...(4) QD1 ILE 58 + HA PRO 57 OK 53 68 100 77 4.5-5.3 1585/3.6=42, 3.2/1554=25...(6) Violated in 0 structures by 0.00 A. Peak 10428 from aliabs.peaks (1.09, 0.65, 10.93 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 26 + QD1 ILE 56 OK 99 99 100 100 2.2-3.1 10595=100, 2.1/10597=79...(38) Violated in 0 structures by 0.00 A. Peak 10429 from aliabs.peaks (4.02, 0.89, 17.29 ppm; 3.46 A): 3 out of 15 assignments used, quality = 0.99: HA VAL 63 + QG2 ILE 56 OK 91 100 100 91 2.4-3.5 8284/10135=43...(17) HB THR 107 + QG2 ILE 101 OK 90 99 100 91 3.5-3.9 3403/9169=47...(15) HB2 SER 103 + QG2 ILE 101 OK 20 97 35 60 3.9-4.5 4.6/9193=26...(9) HB3 SER 138 - QG2 ILE 136 far 0 38 0 - 6.1-6.5 HB3 SER 100 - QG2 ILE 101 far 0 97 0 - 6.6-7.1 HB2 SER 138 - QG2 ILE 136 far 0 36 0 - 6.8-7.4 HA MET 113 - QG2 ILE 136 far 0 38 0 - 8.0-9.0 HA VAL 63 - QG2 ILE 101 far 0 100 0 - 8.2-9.2 HB THR 107 - QG2 ILE 56 far 0 99 0 - 8.4-9.4 HB2 SER 103 - QG2 ILE 136 far 0 56 0 - 8.5-9.6 HA LEU 69 - QG2 ILE 56 far 0 93 0 - 8.8-9.9 HA LYS 114 - QG2 ILE 136 far 0 41 0 - 8.9-10.7 HB THR 107 - QG2 ILE 136 far 0 59 0 - 9.5-10.3 HA LYS 114 - QG2 ILE 56 far 0 78 0 - 9.7-10.8 HA GLU 81 - QG2 ILE 136 far 0 59 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 10430 from aliabs.peaks (6.95, 0.89, 17.29 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 23 + QG2 ILE 56 OK 96 99 100 96 3.5-4.6 8261/1463=73...(9) QD TYR 112 - QG2 ILE 56 far 0 78 0 - 8.1-9.1 QD TYR 112 - QG2 ILE 136 far 0 41 0 - 8.3-9.1 QD PHE 38 - QG2 ILE 56 far 0 73 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 10431 from aliabs.peaks (7.18, 0.89, 17.29 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 115 + QG2 ILE 56 OK 98 99 100 100 3.3-4.9 9352/11020=60...(15) QD TYR 27 - QG2 ILE 56 far 0 100 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 10432 from aliabs.peaks (2.74, 4.82, 53.04 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.98: * HB2 ASN 54 + HA ASN 54 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 PHE 43 - HA ASN 54 far 0 98 0 - 5.5-8.2 HB3 ASP 16 - HA ASN 54 far 0 98 0 - 7.4-17.3 HE2 LYS 114 - HA ASN 54 far 0 81 0 - 8.4-12.3 HB3 MET 46 - HA ASN 54 far 0 78 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10433 from aliabs.peaks (2.84, 4.82, 53.04 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 54 + HA ASN 54 OK 98 98 100 100 2.7-3.0 3.0=100 HE3 LYS 114 - HA ASN 54 far 0 67 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 10434 from aliabs.peaks (4.82, 4.82, 53.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HA ASN 54 + HA ASN 54 OK 98 98 - 100 Peak 10435 from aliabs.peaks (3.62, 4.82, 53.04 ppm; 5.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 10436 from aliabs.peaks (1.95, 4.82, 53.04 ppm; 5.64 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.27: HB3 PRO 52 + HA ASN 54 OK 27 83 100 32 4.4-5.4 ~10447=13, 10447/3.0=10...(5) HG2 PRO 52 - HA ASN 54 poor 8 84 25 37 4.4-7.8 ~10447=22, ~9742=8...(5) Violated in 0 structures by 0.00 A. Peak 10437 from aliabs.peaks (1.67, 4.82, 53.04 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: HG LEU 26 - HA ASN 54 far 0 74 0 - 9.1-11.5 Violated in 20 structures by 4.99 A. Peak 10438 from aliabs.peaks (1.59, 4.82, 53.04 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10439 from aliabs.peaks (4.80, 2.74, 39.16 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.85: * HA ASN 54 + HB2 ASN 54 OK 85 85 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10440 from aliabs.peaks (4.80, 2.84, 39.16 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.85: * HA ASN 54 + HB3 ASN 54 OK 85 85 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10441 from aliabs.peaks (2.84, 2.84, 39.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASN 54 + HB3 ASN 54 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 53 53 - 100 HB2 ASP 40 + HB2 ASP 40 OK 45 45 - 100 Peak 10442 from aliabs.peaks (2.73, 2.84, 39.16 ppm; 2.95 A): 2 out of 10 assignments used, quality = 0.99: HB2 ASN 54 + HB3 ASN 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 ASP 40 + HB2 ASP 40 OK 46 46 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HB3 ASN 54 far 0 65 0 - 5.6-11.7 HB3 ASP 137 - HB2 ASN 139 far 0 45 0 - 6.9-7.1 HB3 ASP 16 - HB3 ASN 54 far 0 99 0 - 7.2-18.8 HB3 PHE 43 - HB2 ASP 40 far 0 55 0 - 7.2-8.0 HB3 PHE 43 - HB3 ASN 54 far 0 98 0 - 7.3-9.6 HB2 ASN 84 - HB2 ASN 139 far 0 59 0 - 8.5-9.5 HB3 MET 46 - HB3 ASN 54 far 0 96 0 - 9.6-11.7 HG3 MET 113 - HB2 ASN 139 far 0 59 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 10444 from aliabs.peaks (2.83, 2.74, 39.16 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASN 54 + HB2 ASN 54 OK 97 97 100 100 1.8-1.8 1.8=100 HB2 ASP 40 + HB3 ASP 40 OK 83 83 100 100 1.8-1.8 1.8=100 HE3 LYS 114 - HB2 ASN 54 far 0 92 0 - 7.6-12.5 Violated in 0 structures by 0.00 A. Peak 10445 from aliabs.peaks (2.74, 2.74, 39.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 54 + HB2 ASN 54 OK 100 100 - 100 HB3 ASP 40 + HB3 ASP 40 OK 82 82 - 100 HB3 TYR 70 + HB3 TYR 70 OK 48 48 - 100 Peak 10446 from aliabs.peaks (2.02, 2.74, 39.16 ppm; 5.23 A increased from 4.93 A): 2 out of 7 assignments used, quality = 0.97: HB3 GLU 37 + HB3 ASP 40 OK 86 86 100 100 4.7-5.3 ~757=61, 3.0/883=60...(12) HB2 GLU 37 + HB3 ASP 40 OK 81 85 95 100 5.1-5.9 ~757=61, 3.0/883=60...(12) HG3 PRO 52 - HB2 ASN 54 far 4 81 5 - 4.3-8.5 HB3 ARG 124 - HB3 TYR 70 far 0 30 0 - 8.3-9.7 HB3 LYS 34 - HB3 ASP 40 far 0 81 0 - 9.0-10.4 QE MET 59 - HB3 TYR 70 far 0 52 0 - 9.4-11.5 HB2 GLN 111 - HB3 TYR 70 far 0 32 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 10447 from aliabs.peaks (1.92, 2.74, 39.16 ppm; 5.84 A): 3 out of 6 assignments used, quality = 0.88: HB3 PRO 52 + HB2 ASN 54 OK 67 96 90 78 4.2-6.5 ~11659=53, 10436/3.0=18...(8) HG2 PRO 52 + HB2 ASN 54 OK 40 95 50 85 4.8-8.2 ~11659=59, ~10436=41...(8) HB3 LEU 69 + HB3 TYR 70 OK 39 43 100 91 4.0-4.1 6706/3.6=75...(6) QE MET 68 - HB3 TYR 70 far 0 55 0 - 6.5-7.4 HB3 GLU 122 - HB3 TYR 70 far 0 32 0 - 9.4-11.3 HB3 GLN 111 - HB3 TYR 70 far 0 32 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10448 from aliabs.peaks (8.61, 2.84, 39.16 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 10449 from aliabs.peaks (8.61, 2.74, 39.16 ppm; 5.11 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.53: H LEU 69 + HB3 TYR 70 OK 32 35 100 91 4.7-5.4 4.0/6712=66, 6720/4.4=44...(7) H LEU 42 + HB3 ASP 40 OK 31 43 100 71 4.7-4.9 6300/4.4=42, 6305/3.3=26...(8) H LEU 72 - HB3 TYR 70 far 0 51 0 - 5.9-6.5 H LEU 42 - HB3 TYR 70 far 0 27 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 10450 from aliabs.peaks (7.40, 1.03, 20.95 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.65: H LYS 114 + QG2 THR 110 OK 65 66 100 99 3.7-4.8 3729/9333=57...(16) H LYS 114 - QG2 VAL 53 far 0 96 0 - 5.9-8.7 H ASP 41 - QG2 VAL 53 far 0 87 0 - 7.5-9.8 Violated in 2 structures by 0.02 A. Peak 10451 from aliabs.peaks (1.53, 1.04, 21.00 ppm; 4.37 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 55 - QG2 VAL 53 far 0 37 0 - 6.2-9.0 HG3 PRO 57 - QG2 VAL 53 far 0 69 0 - 6.2-8.3 HG3 PRO 57 - QG2 THR 110 far 0 98 0 - 6.5-8.4 HG3 ARG 55 - QG2 THR 110 far 0 60 0 - 8.1-12.6 QB ALA 135 - QG2 THR 110 far 0 97 0 - 8.7-9.8 HB3 LEU 79 - QG2 THR 110 far 0 81 0 - 9.3-10.5 Violated in 20 structures by 1.45 A. Peak 10452 from aliabs.peaks (1.76, 1.04, 21.00 ppm; 6.19 A): 1 out of 9 assignments used, quality = 0.52: HG LEU 66 + QG2 VAL 53 OK 52 73 100 71 3.8-6.0 2.1/9862=43, ~9861=35...(4) HB3 ARG 55 - QG2 VAL 53 poor 14 52 65 41 5.9-8.2 8249/2.1=31, 2.9/3856=12 HB2 ARG 49 - QG2 VAL 53 far 0 52 0 - 7.7-8.7 HG3 ARG 140 - QG2 THR 110 far 0 78 0 - 7.7-11.3 HG LEU 39 - QG2 VAL 53 far 0 67 0 - 7.8-9.4 HB3 ARG 55 - QG2 THR 110 far 0 81 0 - 9.1-11.2 HG LEU 66 - QG2 THR 110 far 0 100 0 - 9.1-10.8 HB3 MET 59 - QG2 THR 110 far 0 90 0 - 9.1-11.4 HB ILE 83 - QG2 THR 110 far 0 98 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 10453 from aliabs.peaks (2.41, 3.27, 50.40 ppm; 5.53 A increased from 5.21 A): 2 out of 4 assignments used, quality = 0.99: QE MET 46 + HD2 PRO 52 OK 94 95 100 99 5.1-5.6 10700/4.6=72...(9) HG2 MET 46 + HD2 PRO 52 OK 79 98 85 94 5.1-6.3 10715/3.0=72...(7) HG2 GLN 47 - HD2 PRO 52 far 9 90 10 - 4.7-8.1 HG3 GLN 47 - HD2 PRO 52 far 9 90 10 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 10454 from aliabs.peaks (3.80, 3.54, 50.40 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 47 + HD3 PRO 52 OK 99 100 100 100 2.6-4.3 10674/3.0=75...(14) HA3 GLY 50 + HD3 PRO 52 OK 80 81 100 100 2.7-4.0 1.8/9831=67, 3.6/8205=66...(12) Violated in 0 structures by 0.00 A. Peak 10455 from aliabs.peaks (2.40, 3.54, 50.40 ppm; 5.91 A increased from 5.26 A): 4 out of 4 assignments used, quality = 1.00: HG2 MET 46 + HD3 PRO 52 OK 98 99 100 98 4.9-5.8 10715/3.0=81...(7) QE MET 46 + HD3 PRO 52 OK 90 90 100 100 5.3-5.7 8223/4.8=74...(9) HG2 GLN 47 + HD3 PRO 52 OK 75 85 90 98 4.5-6.6 3.6/10672=73, ~10678=54...(7) HG3 GLN 47 + HD3 PRO 52 OK 75 85 90 98 5.7-7.7 3.6/10672=73, ~10678=54...(7) Violated in 0 structures by 0.00 A. Peak 10456 from aliabs.peaks (2.41, 4.10, 62.20 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.95: QE MET 46 + HA PRO 52 OK 79 97 100 81 3.3-4.2 10687/3.6=37, 10694=30...(8) HG2 MET 46 + HA PRO 52 OK 76 96 100 80 2.5-2.9 10715/2.3=39...(12) HG2 GLN 47 - HA PRO 52 far 0 95 0 - 4.6-5.2 HG3 GLN 47 - HA PRO 52 far 0 95 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 10457 from aliabs.peaks (3.81, 4.10, 62.20 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 47 + HA PRO 52 OK 99 99 100 100 1.9-2.5 8174=98, 10674/2.3=85...(14) HA3 GLY 50 - HA PRO 52 far 0 99 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 10458 from aliabs.peaks (3.82, 2.05, 32.05 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 47 + HB2 PRO 52 OK 97 97 100 100 2.0-2.8 10674=95, 8174/2.3=75...(15) HA3 GLY 50 - HB2 PRO 52 far 0 100 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 10459 from aliabs.peaks (2.33, 4.10, 62.20 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 47 + HA PRO 52 OK 99 99 100 100 2.8-3.7 2.9/8174=76, ~10678=49...(13) HB2 GLN 47 + HA PRO 52 OK 62 63 100 100 2.6-3.0 2.9/8174=76, ~10674=49...(12) Violated in 0 structures by 0.00 A. Peak 10460 from aliabs.peaks (2.04, 0.97, 18.95 ppm; 5.87 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.96: HB2 PRO 52 + QG2 THR 51 OK 96 96 100 100 5.3-5.6 3.0/8214=94, 3.0/8215=91...(9) HG3 GLU 122 - QG2 THR 51 far 0 60 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 10461 from aliabs.peaks (1.91, 0.97, 18.95 ppm; 5.72 A): 3 out of 4 assignments used, quality = 0.99: HB2 PRO 118 + QG2 THR 51 OK 90 92 100 98 4.6-5.7 11511/8216=54...(10) HB3 PRO 52 + QG2 THR 51 OK 78 78 100 100 6.0-6.3 3.0/8214=92, 3.0/8215=88...(6) HG2 PRO 52 + QG2 THR 51 OK 76 76 100 100 5.9-6.0 2.3/8214=97, 2.3/8215=95...(7) HB3 GLN 111 - QG2 THR 51 far 0 89 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 10462 from aliabs.peaks (3.20, 0.97, 18.95 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.93: HG3 MET 46 + QG2 THR 51 OK 93 93 100 100 3.8-4.2 3.3/10700=67...(11) HB3 TYR 117 - QG2 THR 51 far 0 92 0 - 5.7-7.1 HD3 ARG 55 - QG2 THR 51 far 0 100 0 - 9.1-14.0 HA LEU 39 - QG2 THR 51 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10463 from aliabs.peaks (4.27, 0.97, 18.95 ppm; 4.77 A increased from 3.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 49 + QG2 THR 51 OK 100 100 100 100 4.2-4.9 10466=69, 3.6/8192=66...(11) HA2 GLY 50 + QG2 THR 51 OK 93 93 100 100 4.1-4.6 3.6/6489=83, 2.9/8192=74...(11) HA PRO 118 - QG2 THR 51 far 0 60 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 10464 from aliabs.peaks (1.99, 4.25, 44.44 ppm; 6.80 A increased from 6.55 A): 1 out of 1 assignment used, quality = 0.99: HG3 PRO 52 + HA2 GLY 50 OK 99 99 100 100 5.9-7.3 2.3/9831=100...(12) Violated in 1 structures by 0.03 A. Peak 10465 from aliabs.peaks (1.93, 4.25, 44.44 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.94: HG2 PRO 52 + HA2 GLY 50 OK 94 99 95 100 5.8-7.4 2.3/9831=100...(13) HB3 PRO 52 - HA2 GLY 50 far 0 99 0 - 7.9-8.6 HB2 PRO 118 - HA2 GLY 50 far 0 100 0 - 9.3-10.8 Violated in 9 structures by 0.23 A. Peak 10466 from aliabs.peaks (0.96, 4.27, 55.41 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 51 + HA ARG 49 OK 97 97 100 100 4.2-4.9 11393/3.0=72...(11) Violated in 0 structures by 0.00 A. Peak 10467 from aliabs.peaks (0.96, 1.74, 30.11 ppm; 5.83 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 51 + HB2 ARG 49 OK 99 99 100 100 2.0-3.5 11393=94, 8226/3.0=92...(12) QG2 ILE 91 - HB3 ARG 109 far 0 30 0 - 7.0-8.6 QG1 VAL 53 - HB2 ARG 49 far 0 68 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 10468 from aliabs.peaks (0.95, 1.36, 30.11 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.89: QG2 THR 51 + HB3 ARG 49 OK 89 89 100 100 3.6-4.1 11393/1.8=73...(12) Violated in 0 structures by 0.00 A. Peak 10469 from aliabs.peaks (4.22, 1.61, 25.35 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 45 + HG3 LYS 48 OK 99 100 100 99 3.8-5.1 8186/1.8=60...(12) HA PHE 43 - HG3 LYS 48 far 0 71 0 - 8.4-10.4 HA PHE 67 - HG3 LYS 34 far 0 60 0 - 9.1-9.8 Violated in 4 structures by 0.02 A. Peak 10470 from aliabs.peaks (3.53, 3.81, 59.57 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 52 + HA GLN 47 OK 99 99 100 100 2.6-4.3 3.0/10674=94...(14) HB2 PHE 45 - HA GLN 47 far 0 99 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 10471 from aliabs.peaks (3.25, 3.81, 59.57 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.94: HD2 PRO 52 + HA GLN 47 OK 94 95 100 100 2.9-4.1 3.0/10674=82...(13) Violated in 0 structures by 0.00 A. Peak 10472 from aliabs.peaks (2.06, 3.81, 59.57 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 52 + HA GLN 47 OK 99 100 100 99 2.0-2.8 2.3/8174=65, 10458=64...(15) HD2 ARG 49 - HA GLN 47 far 0 71 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 10473 from aliabs.peaks (1.90, 3.81, 59.57 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HB3 LYS 48 - HA GLN 47 far 0 81 0 - 5.6-5.8 HB2 LYS 48 - HA GLN 47 far 0 65 0 - 6.5-6.6 Violated in 20 structures by 1.39 A. Peak 10474 from aliabs.peaks (1.89, 2.36, 28.08 ppm; 6.53 A increased from 5.23 A): 2 out of 2 assignments used, quality = 0.92: HB3 LYS 48 + HB2 GLN 47 OK 87 87 100 100 5.4-6.3 3.8/1108=92, ~10305=75...(15) HB2 LYS 48 + HB2 GLN 47 OK 37 73 50 100 6.6-7.4 3.8/1108=92, ~10305=75...(16) Violated in 0 structures by 0.00 A. Peak 10475 from aliabs.peaks (2.07, 2.36, 28.08 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.95: HB2 PRO 52 + HB2 GLN 47 OK 95 95 100 100 1.8-2.3 10472/2.9=85...(25) HD2 ARG 49 - HB2 GLN 47 far 0 92 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 10476 from aliabs.peaks (4.16, 2.36, 28.08 ppm; 6.49 A increased from 5.19 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB2 GLN 47 OK 100 100 100 100 5.8-6.5 3.0/1099=96, ~1109=77...(19) HB2 SER 44 + HB2 GLN 47 OK 75 100 75 100 6.6-7.2 3.0/1099=96, ~1109=77...(18) Violated in 0 structures by 0.00 A. Peak 10477 from aliabs.peaks (4.09, 2.42, 33.14 ppm; 5.14 A increased from 4.33 A): 2 out of 6 assignments used, quality = 0.99: HA PRO 52 + HG2 GLN 47 OK 89 90 100 98 4.6-5.2 8174/3.6=73, ~10678=47...(11) HA PRO 52 + HG3 GLN 47 OK 89 90 100 98 4.9-5.5 8174/3.6=73, ~10678=47...(10) HA LEU 132 - HG3 GLN 133 far 0 95 0 - 7.0-7.2 HA LEU 132 - HG2 GLN 133 far 0 96 0 - 7.8-7.9 HA VAL 53 - HG2 GLN 47 far 0 99 0 - 8.8-9.5 HA VAL 53 - HG3 GLN 47 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 10478 from aliabs.peaks (8.41, 2.42, 18.74 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.92: H TYR 117 + QE MET 46 OK 92 99 100 93 4.1-5.2 9390/10696=61...(9) Violated in 1 structures by 0.01 A. Peak 10479 from aliabs.peaks (8.12, 2.42, 18.74 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + QE MET 46 OK 100 100 100 100 3.8-4.1 3.0/10696=98...(13) Violated in 0 structures by 0.00 A. Peak 10481 from aliabs.peaks (2.82, 2.42, 18.74 ppm; 5.67 A increased from 4.53 A): 1 out of 3 assignments used, quality = 0.98: HE3 LYS 114 + QE MET 46 OK 98 100 100 98 5.0-5.6 8139/8171=78...(4) HB3 ASN 54 - QE MET 46 far 0 76 0 - 6.5-7.8 HB3 ASP 41 - QE MET 46 far 0 76 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10482 from aliabs.peaks (2.95, 2.42, 18.74 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: HB2 TYR 115 + QE MET 46 OK 100 100 100 100 2.0-3.5 2.9/10696=85...(13) HB2 TYR 119 - QE MET 46 far 0 93 0 - 6.8-7.9 HE2 LYS 48 - QE MET 46 far 0 100 0 - 8.9-10.8 HE3 LYS 48 - QE MET 46 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 10483 from aliabs.peaks (3.11, 2.42, 18.74 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 119 - QE MET 46 far 0 98 0 - 6.9-8.2 Violated in 20 structures by 2.96 A. Peak 10485 from aliabs.peaks (4.07, 2.42, 18.74 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.99: HA VAL 53 + QE MET 46 OK 98 98 100 100 2.9-4.1 1397/10699=77...(24) HD3 PRO 118 + QE MET 46 OK 29 87 45 73 4.2-5.4 4.8/10478=31...(10) Violated in 0 structures by 0.00 A. Peak 10486 from aliabs.peaks (4.19, 2.42, 18.74 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.98: HA PHE 43 + QE MET 46 OK 98 99 100 99 3.6-4.3 971/1084=56...(16) HA PHE 45 - QE MET 46 far 0 63 0 - 7.2-7.4 HA PHE 67 - QE MET 46 far 0 95 0 - 8.9-9.8 HA GLU 120 - QE MET 46 far 0 68 0 - 9.5-10.3 HA PHE 38 - QE MET 46 far 0 81 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 10487 from aliabs.peaks (4.36, 2.42, 18.74 ppm; 4.11 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.99: HB THR 51 + QE MET 46 OK 99 100 100 99 3.7-4.1 2.1/10700=83, 8223=83...(10) HA ILE 56 - QE MET 46 far 0 83 0 - 6.8-8.0 HA TYR 70 - QE MET 46 far 0 89 0 - 9.4-10.2 Violated in 1 structures by 0.00 A. Peak 10488 from aliabs.peaks (4.53, 2.42, 18.74 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.98: HA TYR 115 + QE MET 46 OK 98 100 100 98 1.7-1.8 10277=78, 3.7/8170=38...(13) Violated in 0 structures by 0.00 A. Peak 10489 from aliabs.peaks (2.11, 2.42, 18.74 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.66: HB VAL 53 + QE MET 46 OK 66 89 75 99 3.3-5.5 2.1/10699=82...(21) HG2 PRO 118 - QE MET 46 poor 15 100 25 59 3.9-5.0 3966=14, 1.8/3974=13...(10) HG2 GLU 122 - QE MET 46 far 0 85 0 - 8.5-11.0 HG2 GLN 111 - QE MET 46 far 0 92 0 - 8.5-9.7 Violated in 10 structures by 0.43 A. Peak 10490 from aliabs.peaks (1.66, 2.42, 18.74 ppm; 5.23 A increased from 4.65 A): 1 out of 6 assignments used, quality = 0.96: HB2 LYS 114 + QE MET 46 OK 96 97 100 99 4.3-5.1 10258/8170=74...(6) HD2 LYS 48 - QE MET 46 far 0 100 0 - 7.4-9.8 HD3 LYS 48 - QE MET 46 far 0 96 0 - 7.8-8.8 HB2 PRO 57 - QE MET 46 far 0 100 0 - 9.0-10.4 HG LEU 26 - QE MET 46 far 0 60 0 - 9.2-10.3 HB3 LEU 26 - QE MET 46 far 0 93 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 10491 from aliabs.peaks (1.42, 2.42, 18.74 ppm; 4.62 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.70: HG2 ARG 49 + QE MET 46 OK 70 83 100 84 4.3-4.8 3.0/10693=49...(9) HG LEU 116 - QE MET 46 far 5 95 5 - 5.2-6.1 HD2 LYS 114 - QE MET 46 far 0 99 0 - 6.1-7.6 HG2 LYS 48 - QE MET 46 far 0 68 0 - 7.1-10.0 Violated in 1 structures by 0.01 A. Peak 10492 from aliabs.peaks (1.02, 2.42, 18.74 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.98: QG2 VAL 53 + QE MET 46 OK 98 100 100 99 1.8-3.3 8245=42, 2.1/10489=40...(23) QD2 LEU 116 - QE MET 46 far 0 97 0 - 4.0-5.1 QD1 LEU 116 - QE MET 46 far 0 87 0 - 5.9-6.7 QG2 THR 110 - QE MET 46 far 0 83 0 - 6.9-8.2 QD2 LEU 69 - QE MET 46 far 0 100 0 - 6.9-7.6 Violated in 1 structures by 0.01 A. Peak 10493 from aliabs.peaks (0.92, 2.42, 18.74 ppm; 4.33 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.85: QG1 VAL 53 + QE MET 46 OK 85 85 100 100 3.9-4.5 2.1/10699=98...(22) QG2 ILE 56 - QE MET 46 far 0 63 0 - 6.9-7.9 Violated in 2 structures by 0.01 A. Peak 10494 from aliabs.peaks (0.54, 2.42, 18.74 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 42 + QE MET 46 OK 95 96 100 100 3.4-4.1 8147=78, 10279/10488=48...(17) QD1 ILE 58 - QE MET 46 far 0 99 0 - 9.9-11.1 Violated in 3 structures by 0.01 A. Peak 10495 from aliabs.peaks (0.35, 2.42, 18.74 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + QE MET 46 OK 100 100 100 100 3.6-4.6 2.1/10494=98...(14) HG2 LYS 123 - QE MET 46 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10496 from aliabs.peaks (1.02, 2.40, 34.70 ppm; 5.64 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 2.9-4.0 10699/3.3=99...(29) QD2 LEU 116 - HG2 MET 46 far 0 98 0 - 6.6-7.4 QD1 LEU 116 - HG2 MET 46 far 0 85 0 - 9.1-9.7 HG3 LYS 114 - HG2 MET 46 far 0 60 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 10497 from aliabs.peaks (1.02, 2.72, 31.74 ppm; 5.06 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 4.3-4.9 10699/1085=90...(19) QD2 LEU 116 + HB3 MET 46 OK 29 98 40 74 5.2-6.7 10232/1085=57...(6) QD1 LEU 116 - HB3 MET 46 far 0 85 0 - 7.8-9.0 HG3 LYS 114 - HB3 MET 46 far 0 60 0 - 8.8-10.6 QD2 LEU 69 - HB3 MET 46 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10498 from aliabs.peaks (1.03, 2.19, 31.74 ppm; 5.88 A): 3 out of 12 assignments used, quality = 1.00: QG2 VAL 53 + HB2 MET 46 OK 99 99 100 100 3.9-4.8 10699/1084=99...(16) QD2 LEU 116 + HB2 MET 46 OK 35 100 40 88 5.1-7.6 10232/1084=76...(6) QG2 THR 110 + HB3 PRO 57 OK 27 97 75 37 5.0-7.0 9355/10589=17...(5) QD2 LEU 69 - HB3 PRO 57 poor 18 91 20 - 6.1-6.7 QG2 VAL 53 - HB3 PRO 57 far 15 98 15 - 6.3-9.1 HG3 LYS 114 - HB3 PRO 57 far 0 84 0 - 7.3-9.8 QD1 LEU 116 - HB2 MET 46 far 0 60 0 - 7.7-9.5 HG3 LYS 114 - HB2 MET 46 far 0 85 0 - 8.2-10.8 QD1 LEU 116 - HB3 PRO 57 far 0 59 0 - 8.2-9.2 HB2 LEU 116 - HB2 MET 46 far 0 83 0 - 8.5-10.1 QD2 LEU 116 - HB3 PRO 57 far 0 100 0 - 8.5-9.9 QD2 LEU 69 - HB2 MET 46 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10499 from aliabs.peaks (0.90, 2.19, 31.74 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.99: QG2 ILE 56 + HB3 PRO 57 OK 92 92 100 100 4.5-4.7 8263/1.8=100...(21) HB2 LEU 64 + HB3 PRO 57 OK 91 91 100 100 5.4-6.5 3.1/10500=95, ~10424=90...(30) QG2 ILE 101 - HB3 PRO 57 far 5 95 5 - 7.3-8.8 QD1 LEU 97 - HB3 PRO 57 lone 3 97 30 9 6.9-8.0 1842/10500=7 QD1 ILE 101 - HB3 PRO 57 far 0 96 0 - 8.2-9.6 HB2 LEU 108 - HB3 PRO 57 far 0 70 0 - 8.3-9.5 QG1 VAL 63 - HB3 PRO 57 far 0 62 0 - 8.5-8.7 QD2 LEU 29 - HB3 PRO 57 far 0 82 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10500 from aliabs.peaks (0.65, 2.19, 31.74 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 64 + HB3 PRO 57 OK 100 100 100 100 3.6-4.1 9879/2.3=99...(28) QD1 ILE 56 - HB3 PRO 57 far 10 99 10 - 5.4-7.4 HB3 LEU 116 - HB2 MET 46 far 0 83 0 - 8.0-9.8 QD1 ILE 56 - HB2 MET 46 far 0 100 0 - 9.0-11.0 QD2 LEU 79 - HB2 MET 46 far 0 90 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 10501 from aliabs.peaks (0.97, 3.91, 56.95 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 51 + HA MET 46 OK 99 99 100 100 2.6-2.9 8216/8194=65...(14) Violated in 0 structures by 0.00 A. Peak 10502 from aliabs.peaks (6.68, 4.16, 62.77 ppm; 4.47 A): 0 out of 4 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 100 0 - 9.1-11.2 QE TYR 27 - HB3 SER 44 far 0 100 0 - 9.3-12.4 HZ PHE 43 - HB2 SER 44 far 0 60 0 - 9.3-9.9 HZ PHE 43 - HB3 SER 44 far 0 60 0 - 9.9-11.2 Violated in 20 structures by 3.53 A. Peak 10503 from aliabs.peaks (8.83, 4.16, 62.77 ppm; 4.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 10505 from aliabs.peaks (2.84, 4.16, 62.77 ppm; 5.38 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 40 - HB2 SER 44 far 0 96 0 - 6.8-7.4 HB2 ASP 40 - HB3 SER 44 far 0 96 0 - 7.1-8.8 Violated in 20 structures by 1.41 A. Peak 10506 from aliabs.peaks (6.32, 0.35, 25.42 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 119 + QD2 LEU 42 OK 87 87 100 100 4.0-4.6 10735=99, 8160/2.1=92...(25) QE PHE 38 + QD2 LEU 42 OK 74 76 100 98 2.5-3.0 2.2/8162=64...(17) Violated in 0 structures by 0.00 A. Peak 10507 from aliabs.peaks (8.68, 0.35, 25.42 ppm; 5.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 10508 from aliabs.peaks (8.81, 0.35, 25.42 ppm; 6.41 A increased from 6.04 A): 1 out of 1 assignment used, quality = 0.95: H PHE 45 + QD2 LEU 42 OK 95 96 100 100 5.9-6.4 917/3.8=75, ~10740=74...(5) Violated in 0 structures by 0.00 A. Peak 10509 from aliabs.peaks (1.27, 4.47, 57.45 ppm; 4.56 A increased from 4.06 A): 2 out of 4 assignments used, quality = 0.88: QG2 THR 102 + HA SER 103 OK 80 81 100 99 3.7-4.6 10187=92, 3371/10186=65...(6) QB ALA 104 + HA SER 103 OK 41 48 100 86 4.3-4.5 3.7/9209=60, 9205=43...(5) QG2 THR 99 - HA SER 103 far 0 81 0 - 9.0-9.8 HB3 LEU 97 - HA SER 103 far 0 80 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10510 from aliabs.peaks (8.30, 0.70, 22.14 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.63: H LEU 39 + QD2 LEU 39 OK 63 63 100 100 3.4-3.7 4.8=84, 2.9/862=82...(11) H VAL 71 - QD2 LEU 39 far 0 81 0 - 6.1-6.4 H VAL 71 - QD2 LEU 87 far 0 52 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 10511 from aliabs.peaks (2.94, 0.03, 26.33 ppm; 5.84 A): 2 out of 5 assignments used, quality = 1.00: HB3 PHE 67 + QD1 LEU 39 OK 99 99 100 100 2.6-3.4 ~8128=67, 6655/8406=64...(20) HB3 TYR 27 + QD1 LEU 39 OK 71 71 100 100 5.0-6.0 3.0/8046=97, 2.6/8127=42...(11) HB2 ASP 30 - QD1 LEU 39 far 3 63 5 - 6.0-7.9 HB2 TYR 115 - QD1 LEU 39 far 0 99 0 - 7.3-8.4 HB2 TYR 119 - QD1 LEU 39 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10513 from aliabs.peaks (8.29, 3.34, 39.24 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.78: H LEU 39 + HB3 PHE 38 OK 78 78 100 100 3.9-4.1 4.4=100 H VAL 71 - HB3 PHE 38 far 0 65 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 10514 from aliabs.peaks (8.29, 2.77, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.94: H LEU 39 + HB2 PHE 38 OK 85 85 100 100 2.5-2.8 4.4=100 H LEU 39 + HB3 ASP 40 OK 60 62 100 97 4.7-5.1 6269/3.3=77, ~6279=73...(6) Violated in 0 structures by 0.00 A. Peak 10515 from aliabs.peaks (4.08, 2.02, 30.10 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.78: HA LYS 34 + HB2 GLU 37 OK 71 95 95 79 2.4-4.3 10582/3.0=45, 485=34...(6) HA LYS 34 + HB3 GLU 37 OK 22 96 30 76 4.0-4.8 10582/3.0=45, 485/1.8=31...(5) HD3 PRO 33 - HB2 GLU 37 far 0 98 0 - 8.5-9.4 Violated in 3 structures by 0.03 A. Peak 10516 from aliabs.peaks (4.37, 1.73, 28.90 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 77 + HB3 GLU 81 OK 94 94 100 100 2.7-3.1 8768/3.0=64, 8773/3.0=63...(22) HA3 GLY 77 + HB2 GLU 81 OK 92 92 100 100 2.7-3.0 8768/3.0=64, 8773/3.0=63...(22) HA TYR 70 - HB2 GLU 81 far 0 57 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10517 from aliabs.peaks (3.98, 2.10, 32.12 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 127 - HB2 PRO 129 far 0 65 0 - 8.1-10.0 HA MET 113 - HB2 PRO 129 far 0 61 0 - 8.5-9.9 Violated in 20 structures by 3.12 A. Peak 10519 from aliabs.peaks (4.64, 1.96, 31.69 ppm; 6.70 A): 2 out of 4 assignments used, quality = 0.99: HA ASP 32 + HB2 LYS 34 OK 99 100 100 99 6.2-6.6 10798/6164=97, ~8089=21...(5) HA MET 11 + HB3 MET 11 OK 40 40 100 100 2.3-2.8 3.0=100 HA GLN 62 - HB3 MET 11 far 4 76 5 - 7.2-14.1 HA GLN 62 - HB3 PRO 98 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10520 from aliabs.peaks (4.64, 2.03, 31.69 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 32 + HB2 PRO 33 OK 95 95 100 100 4.8-4.9 9783=100, 423/3.0=96...(12) HA ASP 32 - HB3 LYS 34 far 0 100 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 10522 from aliabs.peaks (2.40, 1.63, 25.32 ppm; 6.27 A): 3 out of 8 assignments used, quality = 0.92: HG3 GLN 47 + HG3 LYS 48 OK 58 58 100 100 2.9-5.4 9822/1.8=96, 4.9/1183=65...(19) HG2 GLN 47 + HG3 LYS 48 OK 58 58 100 100 3.7-6.7 ~10305=96, ~9822=90...(21) HB3 PRO 33 + HG3 LYS 34 OK 57 57 100 100 5.1-6.0 2.3/10968=100...(19) HG3 GLU 37 - HG3 LYS 34 poor 16 81 20 - 5.6-9.5 HG2 MET 46 - HG3 LYS 48 far 0 80 0 - 7.0-9.1 QE MET 46 - HG3 LYS 48 far 0 64 0 - 7.6-9.8 HB3 PRO 118 - HG3 LYS 48 far 0 74 0 - 8.5-12.3 HG2 MET 68 - HG3 LYS 34 far 0 65 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 10523 from aliabs.peaks (2.41, 1.79, 28.26 ppm; 4.73 A increased from 4.45 A): 1 out of 4 assignments used, quality = 0.76: HB3 PRO 33 + HD2 LYS 34 OK 76 76 100 100 4.3-4.6 ~10968=45, ~10995=42...(33) HB3 PRO 33 - HD3 LYS 34 poor 14 70 20 - 5.0-6.1 HG3 GLU 37 - HD2 LYS 34 far 3 63 5 - 4.5-9.1 HG3 GLU 37 - HD3 LYS 34 far 3 58 5 - 5.1-9.5 Violated in 0 structures by 0.00 A. Peak 10524 from aliabs.peaks (2.20, 1.79, 28.26 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 10525 from aliabs.peaks (4.63, 2.10, 27.24 ppm; 4.53 A increased from 3.62 A): 2 out of 2 assignments used, quality = 0.99: HA ASP 32 + HG2 PRO 33 OK 96 96 100 100 4.3-4.6 424/2.3=92, 422/2.3=91...(12) HA ASP 32 + HG3 PRO 33 OK 82 82 100 100 4.4-4.5 424/2.3=92, 422/2.3=91...(13) Violated in 0 structures by 0.00 A. Peak 10526 from aliabs.peaks (4.42, 4.64, 52.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 33 + HA ASP 32 OK 100 100 100 100 4.4-4.4 4.8=100 HA ASP 30 - HA ASP 32 far 0 68 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 10529 from aliabs.peaks (7.09, 0.98, 25.10 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.97: H MET 68 + QD1 LEU 29 OK 93 93 100 100 2.1-3.0 3.6/9779=89...(14) QE PHE 67 + QD1 LEU 29 OK 55 60 100 92 4.6-5.3 4.4/8063=40, 6.1/8407=32...(11) QD TYR 70 - QD1 LEU 29 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 10531 from aliabs.peaks (2.47, 1.48, 42.06 ppm; 5.44 A increased from 5.12 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + HB3 LEU 29 OK 99 99 100 100 3.8-5.3 8065/3.1=96, 8066/3.2=84...(17) HG3 GLU 28 - HB3 LEU 29 far 0 87 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 10532 from aliabs.peaks (2.38, 0.92, 23.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.97: HG2 GLN 25 + QD2 LEU 29 OK 92 100 100 92 2.4-4.0 3.5/8073=39...(16) HG3 GLN 25 + QD2 LEU 29 OK 67 73 100 91 2.0-3.6 3.5/8073=39...(16) HG3 MET 59 - QD2 LEU 29 far 0 73 0 - 7.3-10.6 HG2 MET 59 - QD2 LEU 29 far 0 81 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 10533 from aliabs.peaks (2.79, 2.16, 26.52 ppm; 5.66 A): 0 out of 1 assignment used, quality = 0.00: HB2 PHE 38 - HG LEU 29 far 0 76 0 - 7.4-8.5 Violated in 20 structures by 2.15 A. Peak 10534 from aliabs.peaks (1.99, 2.16, 26.52 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 63 - HG LEU 29 far 0 87 0 - 8.5-9.0 HB2 LYS 34 - HG LEU 29 far 0 73 0 - 9.1-10.8 HB ILE 56 - HG LEU 29 far 0 100 0 - 9.6-10.1 QE MET 59 - HG LEU 29 far 0 78 0 - 9.7-11.9 Violated in 20 structures by 3.84 A. Peak 10535 from aliabs.peaks (2.42, 3.94, 58.31 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.95: HG2 MET 68 + HA LEU 29 OK 86 99 100 86 4.4-5.2 9915/4.0=53...(8) HG3 GLN 25 + HA LEU 29 OK 64 73 100 88 3.6-5.2 8066/372=59...(7) Violated in 0 structures by 0.00 A. Peak 10536 from aliabs.peaks (2.97, 0.92, 23.00 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.88: HB3 PHE 67 + QD2 LEU 29 OK 88 93 100 94 4.1-4.6 ~8063=35, ~8063=31...(14) HB3 TYR 27 - QD2 LEU 29 far 0 100 0 - 6.1-6.7 HB2 ASP 30 - QD2 LEU 29 far 0 99 0 - 6.3-7.0 HB2 TYR 115 - QD2 LEU 29 far 0 92 0 - 9.1-10.4 HB2 HIS 14 - QD2 LEU 29 far 0 99 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 10537 from aliabs.peaks (4.07, 0.92, 23.00 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 26 + QD2 LEU 29 OK 98 99 100 99 1.8-1.9 8060/2.1=66, 9769/2.1=58...(25) HA GLN 25 + QD2 LEU 29 OK 87 95 100 92 3.3-3.9 10940=35, 201/8073=29...(14) HA LYS 24 - QD2 LEU 29 far 0 87 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 10538 from aliabs.peaks (2.71, 1.54, 18.21 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.96: HB2 ASN 84 + QB ALA 135 OK 96 96 100 100 3.5-4.5 1.8/9645=91, 3.5/8848=86...(9) HB2 ASP 137 - QB ALA 135 far 0 89 0 - 6.3-6.7 HB3 GLU 120 - QB ALA 135 far 0 95 0 - 9.7-10.9 HB3 CYS 121 - QB ALA 135 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 10540 from aliabs.peaks (3.04, 2.45, 36.17 ppm; 6.09 A): 1 out of 4 assignments used, quality = 0.93: HB2 TYR 27 + HG3 GLU 28 OK 93 93 100 100 3.2-4.8 1.8/8049=100, ~8050=84...(9) HE2 LYS 36 - HG3 GLU 28 far 0 78 0 - 8.0-13.1 HE3 LYS 36 - HG3 GLU 28 far 0 76 0 - 9.5-13.6 HB3 ASP 30 - HG3 GLU 28 far 0 68 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10541 from aliabs.peaks (0.92, 4.55, 55.40 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 29 + HA GLU 28 OK 100 100 100 100 5.0-5.3 8058=99, 6125/3.6=88...(7) QG1 VAL 63 - HA GLU 28 far 0 95 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 10542 from aliabs.peaks (1.62, 2.45, 36.17 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.98: HD2 LYS 24 + HG3 GLU 28 OK 98 99 100 99 2.1-5.2 3.0/8054=78...(8) HB3 LEU 26 - HG3 GLU 28 far 0 71 0 - 8.0-8.9 Violated in 1 structures by 0.00 A. Peak 10543 from aliabs.peaks (1.31, 2.45, 36.17 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HG3 GLU 28 OK 99 99 100 100 2.4-4.7 1.8/8054=94, 11372=94...(10) Violated in 0 structures by 0.00 A. Peak 10544 from aliabs.peaks (0.95, 4.06, 57.28 ppm; 3.51 A): 2 out of 9 assignments used, quality = 0.97: QG2 VAL 63 + HA LEU 26 OK 90 100 95 95 3.7-4.3 8367/2.9=48, 8352/4.3=37...(15) QD1 LEU 29 + HA LEU 26 OK 73 73 100 99 2.0-2.9 8060=62, 2.1/9769=59...(23) HG3 ARG 35 - HA LEU 26 far 0 98 0 - 4.6-8.0 HG3 ARG 35 - HA LYS 34 far 0 82 0 - 4.8-7.6 QG1 VAL 63 - HA LEU 26 far 0 76 0 - 5.0-5.4 HB2 LEU 39 - HA LEU 26 far 0 68 0 - 5.3-6.4 HB2 LEU 39 - HA LYS 34 far 0 52 0 - 7.6-9.8 QG1 VAL 53 - HA LEU 26 far 0 87 0 - 7.8-8.4 QD1 LEU 29 - HA LYS 34 far 0 56 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 10545 from aliabs.peaks (0.91, 4.06, 57.28 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 29 + HA LEU 26 OK 87 87 100 100 1.8-1.9 2.1/8060=88, 2.1/9769=81...(26) QG2 VAL 80 + HA LEU 132 OK 56 56 100 100 1.7-1.9 8748=99, 8754/2.9=76...(23) QG1 VAL 63 - HA LEU 26 far 0 68 0 - 5.0-5.4 QG2 ILE 56 - HA LEU 26 far 0 90 0 - 5.1-5.9 QG2 ILE 136 - HA LEU 132 far 0 50 0 - 6.9-7.1 HB2 LEU 64 - HA LEU 26 far 0 95 0 - 8.8-9.3 QD1 LEU 97 - HA LEU 26 far 0 97 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 10546 from aliabs.peaks (0.70, 4.06, 57.28 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 39 + HA LEU 26 OK 100 100 100 100 3.7-4.9 8121/3.8=85...(17) QD1 ILE 83 + HA LEU 132 OK 45 45 100 100 3.2-3.8 9984/8748=83...(9) QD2 LEU 66 - HA LEU 26 poor 19 97 20 - 4.7-6.6 QD2 LEU 39 - HA LYS 34 far 0 86 0 - 7.9-8.2 QD2 LEU 87 - HA LEU 132 far 0 47 0 - 9.5-12.0 QD1 LEU 87 - HA LEU 132 far 0 30 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 10547 from aliabs.peaks (0.60, 4.06, 57.28 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 66 + HA LEU 26 OK 79 100 100 80 6.6-7.4 10577/268=60, 11159/10872=48 QD1 LEU 132 + HA LEU 132 OK 55 55 100 100 2.0-2.5 4.0=100 QG2 ILE 58 - HA LEU 26 far 0 63 0 - 9.5-9.8 QG1 VAL 71 - HA LYS 34 far 0 85 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 10548 from aliabs.peaks (7.67, 1.20, 24.08 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.63: H LEU 66 + QD1 LEU 26 OK 63 63 100 100 2.4-3.2 10878/2.1=64...(19) H LEU 66 - QD1 LEU 69 far 0 29 0 - 5.4-5.7 H LEU 97 - QD1 LEU 69 far 0 54 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 10549 from aliabs.peaks (7.32, 1.20, 24.08 ppm; 4.63 A): 3 out of 8 assignments used, quality = 0.97: H PHE 67 + QD1 LEU 26 OK 92 92 100 100 3.3-3.9 8408=81, 11233/2.1=75...(20) QD TYR 115 + QD1 LEU 26 OK 45 96 90 52 4.4-5.7 4729/10577=21...(8) QD PHE 43 + QD1 LEU 26 OK 34 73 100 46 4.2-4.5 11523/10913=16...(6) H PHE 67 - QD1 LEU 69 far 0 48 0 - 6.0-6.2 QD TYR 115 - QD1 LEU 69 far 0 51 0 - 7.0-7.7 H ASP 30 - QD1 LEU 26 far 0 90 0 - 7.5-8.2 H ASP 30 - QD1 LEU 69 far 0 47 0 - 9.7-10.4 QD PHE 43 - QD1 LEU 69 far 0 35 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10550 from aliabs.peaks (7.04, 1.20, 24.08 ppm; 5.53 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 67 - QD1 LEU 26 far 0 87 0 - 7.5-8.2 QE PHE 67 - QD1 LEU 69 far 0 44 0 - 7.8-8.4 HZ PHE 67 - QD1 LEU 26 far 0 71 0 - 9.3-10.1 HZ PHE 67 - QD1 LEU 69 far 0 34 0 - 9.6-10.4 Violated in 20 structures by 1.34 A. Peak 10551 from aliabs.peaks (6.94, 1.20, 24.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 23 + QD1 LEU 26 OK 99 100 100 100 3.8-4.9 10555/2.1=83...(12) QD TYR 112 + QD1 LEU 69 OK 53 53 100 100 3.5-3.6 8459/2.1=100...(18) QD TYR 112 - QD1 LEU 26 far 0 97 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10552 from aliabs.peaks (6.80, 1.20, 24.08 ppm; 5.70 A): 0 out of 1 assignment used, quality = 0.00: H LYS 76 - QD1 LEU 69 far 0 49 0 - 8.1-8.4 Violated in 20 structures by 2.50 A. Peak 10553 from aliabs.peaks (4.36, 1.08, 26.57 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 2.0-2.4 10818=96, 10562/2.1=71...(21) HA ILE 56 - QD2 LEU 26 far 0 89 0 - 5.4-6.0 HA ASP 30 - QD2 LEU 26 far 0 60 0 - 8.0-8.5 HA TYR 70 - QD2 LEU 26 far 0 93 0 - 9.4-10.0 HA ASN 96 - QD2 LEU 26 far 0 90 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10554 from aliabs.peaks (6.79, 1.08, 26.57 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 112 - QD2 LEU 26 far 0 71 0 - 8.9-9.7 Violated in 20 structures by 5.14 A. Peak 10555 from aliabs.peaks (6.95, 1.08, 26.57 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.89: QD PHE 23 + QD2 LEU 26 OK 89 97 100 91 3.0-4.5 8261/10595=65...(11) QD PHE 38 - QD2 LEU 26 far 0 81 0 - 6.1-6.5 QD TYR 112 - QD2 LEU 26 far 0 71 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10556 from aliabs.peaks (7.06, 1.08, 26.57 ppm; 4.02 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 67 - QD2 LEU 26 far 0 100 0 - 7.2-8.0 QD TYR 70 - QD2 LEU 26 far 0 76 0 - 8.0-9.4 Violated in 20 structures by 3.15 A. Peak 10557 from aliabs.peaks (7.33, 1.08, 26.57 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.65: H PHE 67 + QD2 LEU 26 OK 65 65 100 100 3.2-3.8 10876/2.1=87...(19) QD TYR 115 - QD2 LEU 26 far 0 73 0 - 5.9-7.0 QD PHE 43 - QD2 LEU 26 far 0 96 0 - 6.3-6.7 H ASP 30 - QD2 LEU 26 far 0 63 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 10558 from aliabs.peaks (7.67, 1.08, 26.57 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.63: H LEU 66 + QD2 LEU 26 OK 63 63 100 100 1.9-2.4 10548/2.1=85...(16) H LEU 97 - QD2 LEU 26 far 0 98 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10561 from aliabs.peaks (3.84, 1.20, 24.08 ppm; 6.68 A): 5 out of 9 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 26 OK 100 100 100 100 4.3-5.0 2.8/10875=100...(18) HA LYS 36 + QD1 LEU 26 OK 66 76 100 87 5.4-6.8 9790/10907=79...(6) HA LEU 66 + QD1 LEU 69 OK 58 58 100 100 4.0-4.3 8462/2.1=100...(13) HA MET 68 + QD1 LEU 69 OK 37 37 100 100 5.2-5.4 2.9/8441=91, 3.6/6694=82...(17) HA LEU 72 + QD1 LEU 69 OK 27 28 100 97 6.4-6.5 2.9/9876=55, 3.6/9884=54...(9) HA ALA 104 - QD1 LEU 69 poor 19 54 95 37 6.9-7.4 10158/3504=20...(4) HA MET 68 - QD1 LEU 26 far 0 76 0 - 7.9-8.6 HA THR 110 - QD1 LEU 69 far 0 41 0 - 8.6-9.2 HD2 PRO 118 - QD1 LEU 26 far 0 87 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10562 from aliabs.peaks (4.36, 1.20, 24.08 ppm; 4.15 A increased from 3.69 A): 1 out of 7 assignments used, quality = 0.98: HA ASP 65 + QD1 LEU 26 OK 98 98 100 100 3.8-4.3 10901/2.1=76...(21) HA ILE 56 - QD1 LEU 26 far 14 97 15 - 4.3-5.5 HA ASP 65 - QD1 LEU 69 far 0 54 0 - 5.4-5.9 HA TYR 70 - QD1 LEU 69 far 0 55 0 - 5.6-5.7 HA ASN 96 - QD1 LEU 69 far 0 38 0 - 7.9-8.2 HA TYR 70 - QD1 LEU 26 far 0 99 0 - 9.0-9.9 HA ILE 56 - QD1 LEU 69 far 0 52 0 - 9.1-9.6 Violated in 1 structures by 0.01 A. Peak 10563 from aliabs.peaks (3.83, 1.08, 26.57 ppm; 4.86 A increased from 4.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 26 OK 100 100 100 100 4.3-4.7 2.8/11443=86...(16) HA LYS 36 - QD2 LEU 26 far 0 65 0 - 6.6-7.3 HA MET 68 - QD2 LEU 26 far 0 65 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 10564 from aliabs.peaks (3.04, 1.20, 24.08 ppm; 5.42 A increased from 4.82 A): 3 out of 5 assignments used, quality = 0.99: HB2 PHE 67 + QD1 LEU 26 OK 92 93 100 98 4.4-5.2 3.7/10876=81...(13) HB3 ASP 65 + QD1 LEU 26 OK 85 100 85 100 5.3-6.4 3.0/10562=89...(18) HB3 ASP 65 + QD1 LEU 69 OK 54 58 100 94 3.8-5.8 8448/4.7=56...(12) HB2 TYR 27 - QD1 LEU 26 far 0 83 0 - 6.2-7.2 HB2 PHE 67 - QD1 LEU 69 far 0 49 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 10565 from aliabs.peaks (3.06, 1.08, 26.57 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.88: HB3 ASP 65 + QD2 LEU 26 OK 88 89 100 100 3.4-4.7 3.0/10901=81...(18) HB2 TYR 27 - QD2 LEU 26 far 0 100 0 - 6.0-6.8 HB3 ASP 30 - QD2 LEU 26 far 0 93 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 10566 from aliabs.peaks (3.38, 1.08, 26.57 ppm; 5.65 A): 1 out of 2 assignments used, quality = 0.91: HD2 PRO 57 + QD2 LEU 26 OK 91 95 100 96 4.8-5.4 8253/10595=86...(8) HD3 PRO 57 - QD2 LEU 26 far 5 99 5 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 10567 from aliabs.peaks (3.06, 4.06, 57.28 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: HB2 TYR 27 + HA LEU 26 OK 100 100 100 100 5.5-6.1 6096/3.6=99, 290/2.9=44...(12) HB3 ASP 65 + HA LEU 26 OK 88 89 100 99 4.3-6.6 10565/276=93...(11) HE3 LYS 34 + HA LYS 34 OK 86 86 100 100 4.2-6.0 6.2=100 HE2 LYS 34 + HA LYS 34 OK 85 85 100 100 4.3-6.1 6.2=100 HB3 ASP 30 - HA LEU 26 far 0 93 0 - 7.8-8.6 HA2 GLY 78 - HA LEU 132 far 0 37 0 - 7.8-8.3 HB3 ASP 30 - HA LYS 34 far 0 75 0 - 8.8-10.4 HE2 LYS 86 - HA LEU 132 far 0 54 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10568 from aliabs.peaks (2.45, 1.20, 24.08 ppm; 6.65 A): 3 out of 5 assignments used, quality = 0.87: HB2 ASP 65 + QD1 LEU 26 OK 73 73 100 100 5.5-6.6 3.0/10562=100...(16) HG2 MET 68 + QD1 LEU 69 OK 35 35 100 100 5.9-6.1 4.4/8441=78, 1.8/9914=53...(12) HB2 ASP 65 + QD1 LEU 69 OK 26 35 100 73 4.1-5.6 4.0/9875=30, 11446=26...(6) HG2 MET 68 - QD1 LEU 26 far 7 73 10 - 7.1-7.8 HG3 GLU 28 - QD1 LEU 26 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 10569 from aliabs.peaks (0.92, 1.08, 26.57 ppm; 3.39 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 29 + QD2 LEU 26 OK 98 99 100 99 1.8-2.0 8074/2.1=48, ~8075=35...(24) QG1 VAL 63 + QD2 LEU 26 OK 89 93 100 95 3.0-3.9 2.1/10919=38...(20) QG2 ILE 56 + QD2 LEU 26 OK 61 63 100 98 2.6-3.2 3.1/10911=56...(31) QG1 VAL 53 - QD2 LEU 26 far 0 85 0 - 5.3-5.9 HB2 LEU 64 - QD2 LEU 26 far 0 100 0 - 5.6-5.9 QD1 LEU 97 - QD2 LEU 26 far 0 76 0 - 6.2-7.2 QG2 ILE 91 - QD2 LEU 26 far 0 63 0 - 7.8-8.3 QD1 ILE 101 - QD2 LEU 26 far 0 73 0 - 8.6-9.3 HB2 LEU 108 - QD2 LEU 26 far 0 97 0 - 8.9-9.9 QG2 ILE 101 - QD2 LEU 26 far 0 68 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 10570 from aliabs.peaks (0.97, 1.08, 26.57 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 26 OK 97 97 100 99 1.8-2.1 8075/2.1=60, 8060/276=40...(27) QG2 VAL 63 + QD2 LEU 26 OK 92 93 100 99 1.7-2.5 8352/2.1=56...(20) HB2 LEU 39 - QD2 LEU 26 far 0 96 0 - 4.7-5.7 HG3 ARG 35 - QD2 LEU 26 far 0 100 0 - 5.2-8.2 QG2 ILE 91 - QD2 LEU 26 far 0 76 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 10571 from aliabs.peaks (0.67, 1.08, 26.57 ppm; 2.98 A): 2 out of 5 assignments used, quality = 0.91: QD1 ILE 56 + QD2 LEU 26 OK 71 76 100 94 2.2-3.1 10595=44, 10597/2.1=22...(30) QD2 LEU 39 + QD2 LEU 26 OK 70 71 100 99 3.1-3.4 2.1/10574=42, 8121=35...(29) QD2 LEU 66 - QD2 LEU 26 far 14 90 15 - 2.1-4.2 QD2 LEU 64 - QD2 LEU 26 far 0 87 0 - 4.8-5.3 HB3 LEU 116 - QD2 LEU 26 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 10572 from aliabs.peaks (0.57, 1.08, 26.57 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 58 - QD2 LEU 26 far 0 68 0 - 4.9-5.8 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 6.6-7.2 QD1 LEU 42 - QD2 LEU 26 far 0 83 0 - 7.4-7.9 QG1 VAL 71 - QD2 LEU 26 far 0 68 0 - 8.9-9.6 Violated in 20 structures by 1.24 A. Peak 10573 from aliabs.peaks (0.36, 1.08, 26.57 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 42 + QD2 LEU 26 OK 99 100 100 99 5.3-5.8 8122/8121=79...(6) Violated in 0 structures by 0.00 A. Peak 10574 from aliabs.peaks (0.02, 1.08, 26.57 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 39 + QD2 LEU 26 OK 95 96 100 100 2.1-3.1 2.1/8121=70, 8113/2.1=59...(32) Violated in 0 structures by 0.00 A. Peak 10575 from aliabs.peaks (0.95, 1.20, 24.08 ppm; 2.99 A): 4 out of 17 assignments used, quality = 0.98: QG2 VAL 63 + QD1 LEU 26 OK 86 100 90 95 3.3-3.7 8352/2.1=49...(18) QD1 LEU 29 + QD1 LEU 26 OK 56 63 100 88 2.8-3.5 8075=29, 2.1/8074=21...(23) QG2 ILE 91 + QD1 LEU 69 OK 53 57 100 93 1.7-1.8 8971=38, 8970/8595=36...(22) HB2 LEU 108 + QD1 LEU 69 OK 33 38 100 85 2.3-2.9 3.2/3504=20, 3479=19...(17) QG1 VAL 53 - QD1 LEU 26 far 5 93 5 - 3.6-4.1 QD2 LEU 29 - QD1 LEU 26 far 0 65 0 - 3.8-4.1 QG1 VAL 63 - QD1 LEU 26 far 0 85 0 - 5.1-5.3 QD1 LEU 29 - QD1 LEU 69 far 0 29 0 - 5.4-5.9 HG3 ARG 35 - QD1 LEU 26 far 0 95 0 - 5.8-8.7 QD2 LEU 29 - QD1 LEU 69 far 0 31 0 - 6.2-6.5 QG2 VAL 63 - QD1 LEU 69 far 0 57 0 - 6.7-6.9 QG1 VAL 63 - QD1 LEU 69 far 0 43 0 - 8.1-8.6 QG2 ILE 91 - QD1 LEU 26 far 0 100 0 - 8.6-9.1 QG1 VAL 53 - QD1 LEU 69 far 0 49 0 - 8.7-9.5 QG2 THR 51 - QD1 LEU 26 far 0 85 0 - 8.8-9.4 HG3 ARG 35 - QD1 LEU 69 far 0 50 0 - 9.0-12.6 HB2 LEU 108 - QD1 LEU 26 far 0 78 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10576 from aliabs.peaks (0.69, 1.20, 24.08 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 39 + QD1 LEU 26 OK 100 100 100 100 1.9-2.7 8121/2.1=75...(29) QD2 LEU 66 + QD1 LEU 26 OK 99 99 100 99 1.9-2.9 2.1/11467=58, 9863=48...(23) QD2 LEU 66 - QD1 LEU 69 far 0 56 0 - 4.9-6.6 QD2 LEU 87 - QD1 LEU 69 far 0 43 0 - 6.2-8.8 QD2 LEU 39 - QD1 LEU 69 far 0 57 0 - 6.4-6.6 HB3 LEU 116 - QD1 LEU 69 far 0 40 0 - 6.6-7.4 QD1 ILE 83 - QD1 LEU 69 far 0 51 0 - 7.6-8.3 HB3 LEU 116 - QD1 LEU 26 far 0 81 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 10577 from aliabs.peaks (0.60, 1.20, 24.08 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 66 + QD1 LEU 26 OK 100 100 100 100 3.8-4.4 2.1/11467=78...(22) QD1 LEU 66 + QD1 LEU 69 OK 57 57 100 99 4.2-4.6 8478/2.1=76...(13) QG1 VAL 71 - QD1 LEU 69 far 0 52 0 - 6.5-6.6 QD1 LEU 132 - QD1 LEU 69 far 0 57 0 - 8.8-9.1 QG1 VAL 71 - QD1 LEU 26 far 0 97 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10578 from aliabs.peaks (0.04, 1.20, 24.08 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + QD1 LEU 26 OK 100 100 100 100 2.0-2.6 8112=85, 8113/2.1=79...(32) QD1 LEU 39 - QD1 LEU 69 far 0 57 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 10579 from aliabs.peaks (0.88, 1.69, 26.80 ppm; 4.76 A): 5 out of 13 assignments used, quality = 1.00: QG2 ILE 56 + HG LEU 26 OK 97 97 100 100 2.7-3.8 3.1/11464=73, ~10911=57...(31) QD1 ILE 101 + HG LEU 97 OK 79 79 100 100 3.9-4.4 10179=82, 10178/3.0=78...(11) QD1 LEU 97 + HG LEU 97 OK 78 78 100 100 2.1-2.1 2.1=100 QD2 LEU 97 + HG LEU 97 OK 48 48 100 100 2.1-2.1 2.1=100 QD1 LEU 64 + HG LEU 97 OK 47 82 100 58 4.0-4.7 ~1822=13, ~1822=10...(14) QD1 LEU 64 - HG LEU 26 far 0 96 0 - 6.4-7.1 QG2 ILE 136 - HG3 ARG 141 far 0 55 0 - 6.5-9.0 QG2 ILE 101 - HG LEU 97 far 0 82 0 - 6.8-7.2 QD2 LEU 97 - HG LEU 26 far 0 60 0 - 8.0-9.3 QG2 ILE 56 - HG LEU 97 far 0 84 0 - 8.1-9.1 QG2 ILE 83 - HG3 ARG 141 far 0 54 0 - 8.2-9.9 HB3 LEU 42 - HG LEU 26 far 0 97 0 - 8.3-9.6 QD1 LEU 97 - HG LEU 26 far 0 92 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 10580 from aliabs.peaks (0.94, 1.69, 26.80 ppm; 6.03 A): 6 out of 12 assignments used, quality = 1.00: QG2 VAL 63 + HG LEU 26 OK 97 97 100 100 2.3-2.9 2.1/11455=98...(18) QG1 VAL 63 + HG LEU 26 OK 96 96 100 100 4.1-4.5 11455=93, ~10919=79...(20) QD2 LEU 29 + HG LEU 26 OK 83 83 100 100 3.9-4.4 ~8075=91, ~8075=91...(22) QG1 VAL 53 + HG LEU 26 OK 78 99 100 79 5.0-6.1 10634/10598=60...(8) QG2 ILE 91 + HG LEU 97 OK 73 90 100 82 5.6-5.9 9057/10140=51...(6) HB2 LEU 64 + HG LEU 97 OK 55 58 100 95 4.6-6.2 ~1814=31, ~1849=31...(20) HB2 LEU 108 - HG LEU 97 far 4 78 5 - 5.9-7.3 QD2 LEU 29 - HG LEU 97 far 0 69 0 - 7.2-7.7 QG2 VAL 63 - HG LEU 97 far 0 83 0 - 7.3-8.3 HG3 ARG 35 - HG LEU 26 far 0 83 0 - 7.4-11.0 HB2 LEU 64 - HG LEU 26 far 0 71 0 - 8.0-9.0 QG1 VAL 63 - HG LEU 97 far 0 82 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 10581 from aliabs.peaks (2.14, 4.07, 57.19 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.67: HG LEU 29 + HA LEU 26 OK 67 67 100 100 1.9-2.4 2.1/8060=86, 9769=73...(16) HB2 GLN 133 - HA LEU 132 far 0 69 0 - 5.7-6.0 HB3 GLN 133 - HA LEU 132 far 0 68 0 - 5.8-6.0 HG LEU 29 - HA LYS 34 far 0 85 0 - 9.6-11.1 HG2 GLU 81 - HA LEU 132 far 0 59 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10582 from aliabs.peaks (2.23, 4.07, 57.19 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.77: HG2 GLU 37 + HA LYS 34 OK 77 97 100 80 1.9-4.3 3.0/10515=49...(6) HG2 MET 113 - HA LEU 132 far 0 41 0 - 5.9-8.9 HB2 GLU 28 - HA LEU 26 far 0 86 0 - 5.9-7.3 HG2 GLU 28 - HA LEU 26 far 0 85 0 - 7.5-7.9 Violated in 3 structures by 0.01 A. Peak 10583 from aliabs.peaks (2.00, 1.08, 26.57 ppm; 4.65 A increased from 4.13 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 63 + QD2 LEU 26 OK 100 100 100 100 3.9-5.0 ~8352=65, ~9870=53...(17) HB ILE 56 + QD2 LEU 26 OK 80 89 90 100 4.6-5.4 3.2/10911=87, ~10597=43...(31) QE MET 59 - QD2 LEU 26 far 0 100 0 - 6.4-8.2 HB2 GLN 111 - QD2 LEU 26 far 0 97 0 - 7.9-8.9 QE MET 11 - QD2 LEU 26 far 0 98 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 10584 from aliabs.peaks (1.97, 1.20, 24.08 ppm; 5.28 A increased from 4.97 A): 2 out of 7 assignments used, quality = 0.87: HB ILE 56 + QD1 LEU 26 OK 83 83 100 100 4.4-5.2 ~10911=67, ~10595=64...(27) HB2 GLN 111 + QD1 LEU 69 OK 24 31 100 78 4.9-5.8 ~2047=34, ~2047=30...(7) HB2 GLN 111 - QD1 LEU 26 far 0 65 0 - 8.1-9.0 HB ILE 56 - QD1 LEU 69 far 0 41 0 - 9.4-10.5 HG2 PRO 12 - QD1 LEU 26 far 0 83 0 - 9.7-19.4 HB3 GLU 75 - QD1 LEU 69 far 0 52 0 - 9.8-9.9 HB2 LYS 34 - QD1 LEU 26 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 10585 from aliabs.peaks (0.93, 2.40, 33.42 ppm; 3.87 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + HG3 GLN 25 OK 100 100 100 100 2.0-3.3 9873/2.9=64, 8361/1.8=48...(24) QD2 LEU 29 + HG3 GLN 25 OK 95 97 100 99 2.0-3.6 8066=50, 10532/1.8=47...(19) QG2 VAL 63 + HG3 GLN 25 OK 82 83 100 100 2.3-3.6 9867/2.9=46, 9830/2.9=40...(27) QG2 VAL 80 - HG3 GLN 133 far 0 26 0 - 7.4-7.8 HG3 ARG 35 - HG3 GLN 25 far 0 60 0 - 7.4-10.7 HB2 LEU 64 - HG3 GLN 25 far 0 90 0 - 7.5-9.3 QG1 VAL 53 - HG3 GLN 25 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 10586 from aliabs.peaks (0.94, 2.37, 33.42 ppm; 3.67 A): 3 out of 6 assignments used, quality = 1.00: QG1 VAL 63 + HG2 GLN 25 OK 99 99 100 100 1.8-3.3 8361=59, 9873/2.9=57...(25) QG2 VAL 63 + HG2 GLN 25 OK 90 90 100 100 1.9-4.0 9867/2.9=47, 8360=43...(29) QD2 LEU 29 + HG2 GLN 25 OK 90 92 100 97 2.4-4.0 10532=50, 8066/1.8=43...(16) HB2 LEU 64 - HG2 GLN 25 far 0 83 0 - 7.3-9.0 HG3 ARG 35 - HG2 GLN 25 far 0 71 0 - 8.5-12.3 QG1 VAL 53 - HG2 GLN 25 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 10587 from aliabs.peaks (0.93, 2.10, 28.45 ppm; 4.33 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + HB3 GLN 25 OK 100 100 100 100 1.9-2.5 9873/1.8=92, 2.1/9867=68...(23) QD2 LEU 29 + HB3 GLN 25 OK 95 97 100 98 3.6-4.6 8073/4.4=47, 8066/2.9=46...(16) QG2 VAL 63 + HB3 GLN 25 OK 83 83 100 100 2.7-4.0 ~9873=62, 9830/1.8=61...(27) QG1 VAL 53 - HB3 GLN 25 far 0 100 0 - 8.4-10.6 HG3 ARG 35 - HB3 GLN 25 far 0 60 0 - 8.4-12.3 QG1 VAL 53 - HG2 PRO 118 far 0 73 0 - 8.7-9.8 HB2 LEU 64 - HB3 GLN 25 far 0 90 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 10588 from aliabs.peaks (0.93, 2.18, 28.45 ppm; 6.77 A): 3 out of 6 assignments used, quality = 1.00: QG1 VAL 63 + HB2 GLN 25 OK 100 100 100 100 1.9-2.8 ~9867=99, 9832/4.6=89...(23) QD2 LEU 29 + HB2 GLN 25 OK 99 99 100 100 2.9-4.8 8073/4.4=92...(14) QG2 VAL 63 + HB2 GLN 25 OK 76 76 100 100 2.2-4.5 2.1/9873=80, 9867/1.8=65...(26) HB2 LEU 64 - HB2 GLN 25 far 0 95 0 - 8.2-10.4 QG1 VAL 53 - HB2 GLN 25 far 0 100 0 - 8.3-10.7 QG2 ILE 91 - HB3 LYS 86 far 0 82 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 10589 from aliabs.peaks (0.93, 4.06, 58.58 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 63 + HA GLN 25 OK 100 100 100 100 4.1-4.5 9873/2.9=70, 9832/3.6=50...(18) QD2 LEU 29 + HA GLN 25 OK 97 99 100 98 3.3-3.9 8073/201=44, 10537=42...(14) QG2 VAL 63 - HA GLN 25 far 0 76 0 - 4.8-5.6 QG2 ILE 91 - HA GLU 90 far 0 48 0 - 6.0-6.1 HB2 LEU 108 - HA GLU 90 far 0 57 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 10590 from aliabs.peaks (4.53, 2.00, 16.84 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.90: HA ASP 13 + QE MET 11 OK 90 99 100 91 1.9-3.6 3.0/9763=63, 3.0/8007=51...(8) HA LEU 97 - QE MET 59 far 0 32 0 - 4.9-6.2 HA HIS 14 - QE MET 11 far 0 90 0 - 5.1-7.1 HA PRO 98 - QE MET 59 far 0 52 0 - 6.9-8.7 HA HIS 14 - QE MET 59 far 0 50 0 - 8.5-15.0 HA LEU 97 - QE MET 11 far 0 63 0 - 8.6-12.2 HA ASP 13 - QE MET 59 far 0 59 0 - 9.6-12.4 HA PRO 98 - QE MET 11 far 0 93 0 - 9.7-12.7 HA TYR 115 - QE MET 59 far 0 61 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 10591 from aliabs.peaks (3.97, 2.00, 16.84 ppm; 6.80 A): 3 out of 8 assignments used, quality = 0.79: HA ALA 60 + QE MET 59 OK 55 55 100 100 5.9-6.9 8309/4.6=82...(9) HA ALA 60 + QE MET 11 OK 37 96 70 55 5.5-8.7 4.8/8016=28, 8323/44=17...(6) HA PHE 106 + QE MET 59 OK 27 51 100 52 6.2-7.2 4.8/9250=34, 3.6/9240=19 HB3 SER 103 - QE MET 59 lone 5 59 95 8 6.0-8.6 10331/10661=3, 7266/10570=3 HA3 GLY 94 - QE MET 59 far 0 55 0 - 8.2-9.6 HA LYS 86 - QE MET 59 far 0 41 0 - 9.3-10.7 HA LEU 29 - QE MET 59 far 0 38 0 - 9.6-11.6 HA MET 113 - QE MET 59 far 0 32 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10592 from aliabs.peaks (3.73, 2.00, 16.84 ppm; 6.80 A): 2 out of 7 assignments used, quality = 0.78: HA LEU 108 + QE MET 59 OK 61 61 100 100 2.2-4.1 8369/11013=88...(11) HA THR 107 + QE MET 59 OK 44 44 100 100 4.1-5.1 3.0/9249=99, 3.2/9251=51...(17) HA ILE 91 - QE MET 59 far 5 46 10 - 7.2-8.5 HA2 GLY 15 - QE MET 11 lone 1 97 60 2 6.1-8.9 HA3 GLY 15 - QE MET 11 lone 1 85 30 2 6.6-9.5 HA3 GLY 15 - QE MET 59 far 0 46 0 - 9.1-12.2 HA2 GLY 15 - QE MET 59 far 0 57 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 10594 from aliabs.peaks (6.87, 2.00, 16.84 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 23 - QE MET 11 far 0 100 0 - 6.5-13.5 HD2 HIS 14 - QE MET 11 far 0 100 0 - 7.1-9.3 HD2 HIS 14 - QE MET 59 far 0 61 0 - 8.2-17.7 Violated in 20 structures by 3.36 A. Peak 10595 from aliabs.peaks (7.03, 2.00, 16.84 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 17 - QE MET 11 far 0 63 0 - 5.7-7.8 HE21 GLN 25 - QE MET 11 far 0 65 0 - 7.9-14.6 HE21 GLN 25 - QE MET 59 far 0 33 0 - 9.4-11.6 Violated in 20 structures by 1.61 A. Peak 10596 from aliabs.peaks (7.82, 2.00, 16.84 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 10597 from aliabs.peaks (8.07, 2.00, 16.84 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 10598 from aliabs.peaks (1.60, 2.00, 16.84 ppm; 3.43 A): 4 out of 13 assignments used, quality = 0.92: HG LEU 108 + QE MET 59 OK 55 61 100 91 1.8-3.6 2.1/10170=55...(15) HB2 LEU 97 + QE MET 59 OK 47 61 85 91 2.9-4.6 3.2/9129=49...(20) HD2 LYS 61 + QE MET 11 OK 46 99 75 62 1.9-6.0 3.0/9764=21, 3.0/9764=16...(7) HD3 LYS 61 + QE MET 11 OK 36 99 60 61 1.9-5.4 3.0/9764=21, 3.0/9764=16...(7) HB3 LEU 64 - QE MET 59 far 2 36 5 - 3.4-5.3 HB2 LEU 66 - QE MET 59 far 0 41 0 - 7.8-10.2 HD3 LYS 61 - QE MET 59 far 0 58 0 - 8.0-11.4 HG3 ARG 109 - QE MET 59 far 0 36 0 - 8.3-9.3 HD2 LYS 61 - QE MET 59 far 0 59 0 - 9.3-11.5 HB2 LEU 79 - QE MET 59 far 0 58 0 - 9.8-11.9 HB3 LEU 64 - QE MET 11 far 0 71 0 - 9.8-14.4 HB2 LEU 87 - QE MET 59 far 0 49 0 - 10.0-12.2 HB2 LEU 97 - QE MET 11 far 0 100 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 10599 from aliabs.peaks (1.43, 2.00, 16.84 ppm; 4.08 A): 0 out of 5 assignments used, quality = 0.00: HG12 ILE 91 - QE MET 59 far 0 58 0 - 6.7-8.1 HG LEU 116 - QE MET 59 far 0 32 0 - 7.2-9.6 HD2 LYS 114 - QE MET 59 far 0 59 0 - 7.9-11.1 HG2 LYS 24 - QE MET 11 far 0 95 0 - 9.1-17.6 HB3 LYS 114 - QE MET 59 far 0 40 0 - 9.7-11.8 Violated in 20 structures by 2.63 A. Peak 10600 from aliabs.peaks (1.07, 2.00, 16.84 ppm; 3.88 A): 0 out of 6 assignments used, quality = 0.00: QG2 THR 110 - QE MET 59 far 0 38 0 - 6.0-7.4 QD2 LEU 26 - QE MET 59 far 0 49 0 - 6.4-8.2 HG13 ILE 91 - QE MET 59 far 0 61 0 - 6.8-8.0 QD2 LEU 26 - QE MET 11 far 0 89 0 - 8.2-13.5 HB2 LEU 116 - QE MET 59 far 0 54 0 - 8.2-10.4 HG3 LYS 114 - QE MET 59 far 0 52 0 - 9.1-11.9 Violated in 20 structures by 2.02 A. Peak 10601 from aliabs.peaks (0.97, 2.00, 16.84 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 91 - QE MET 59 far 2 32 5 - 5.0-6.4 QG2 VAL 63 - QE MET 59 far 0 46 0 - 5.9-7.5 QG2 VAL 63 - QE MET 11 far 0 85 0 - 6.6-11.6 QD1 LEU 29 - QE MET 59 far 0 60 0 - 6.7-8.9 Violated in 19 structures by 0.75 A. Peak 10602 from aliabs.peaks (4.35, 4.53, 53.36 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.83: HA PRO 12 + HA ASP 13 OK 83 85 100 98 4.4-5.4 6003/2.9=84...(3) Violated in 1 structures by 0.02 A. Peak 10603 from aliabs.peaks (7.77, 4.52, 55.94 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 10604 from aliabs.peaks (7.77, 2.92, 30.44 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 10605 from aliabs.peaks (3.73, 4.66, 53.91 ppm; 5.52 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 15 - HA ASP 16 lone 2 99 100 2 4.3-5.0 HA3 GLY 15 - HA ASP 16 lone 2 89 100 2 4.3-4.7 HA ILE 91 - HA LEU 87 far 0 46 0 - 7.3-8.6 QA GLY 2 - HA ASP 16 far 0 92 0 - 8.4-33.3 Violated in 0 structures by 0.00 A. Peak 10606 from aliabs.peaks (1.41, 4.41, 64.61 ppm; 5.77 A increased from 5.43 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 36 + HA PRO 33 OK 98 98 100 100 2.9-5.7 2.9/9790=87...(6) HB2 ARG 35 + HA PRO 33 OK 90 99 95 95 4.8-7.2 4.3/10787=76...(5) Violated in 0 structures by 0.00 A. Peak 10607 from aliabs.peaks (1.50, 2.43, 31.77 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HG2 LYS 34 + HB3 PRO 33 OK 100 100 100 100 3.5-4.2 6166/6158=76, ~10968=61...(19) HB3 LEU 29 + HG2 MET 68 OK 76 77 100 99 2.5-3.9 2.9/10847=62...(11) HB2 LEU 29 + HG2 MET 68 OK 58 59 100 99 2.3-4.1 2.9/10847=62...(11) Violated in 0 structures by 0.00 A. Peak 10609 from aliabs.peaks (1.51, 2.10, 27.24 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.2-3.0 1.8/10995=94...(20) HG2 LYS 34 + HG3 PRO 33 OK 88 88 100 100 4.0-4.6 ~10968=80, ~10995=75...(20) Violated in 0 structures by 0.00 A. Peak 10610 from aliabs.peaks (1.64, 2.10, 27.24 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.99: HG3 LYS 34 + HG2 PRO 33 OK 98 98 100 100 3.5-4.6 6167/6159=89, 10968=51...(22) HG3 LYS 34 + HG3 PRO 33 OK 60 85 70 100 5.1-6.1 10968/1.8=90, ~10523=48...(20) Violated in 0 structures by 0.00 A. Peak 10611 from aliabs.peaks (3.04, 2.10, 27.24 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 34 + HG2 PRO 33 OK 89 89 100 100 3.8-5.6 3.7/10995=93, ~10523=79...(14) HE3 LYS 34 + HG2 PRO 33 OK 81 81 100 100 4.9-5.7 3.7/10995=93, ~10523=79...(19) HE3 LYS 36 + HG2 PRO 33 OK 77 92 90 93 4.6-7.4 10615/3.8=47...(8) HE2 LYS 34 + HG3 PRO 33 OK 74 74 100 99 5.1-7.4 ~10523=79, ~10807=60...(13) HE3 LYS 34 + HG3 PRO 33 OK 63 66 95 100 6.4-7.5 ~10523=79, ~10807=60...(18) HE3 LYS 36 + HG3 PRO 33 OK 60 78 85 91 4.8-7.8 10615/3.8=47...(7) HE2 LYS 36 + HG2 PRO 33 OK 55 93 65 91 6.3-8.7 ~10798=43, 10798/2.3=40...(8) HE2 LYS 36 + HG3 PRO 33 OK 41 79 55 93 6.3-8.9 ~10798=43, 10798/2.3=40...(10) Violated in 0 structures by 0.00 A. Peak 10612 from aliabs.peaks (5.27, 2.10, 32.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.74: HA ASN 128 + HB2 PRO 129 OK 74 74 100 100 5.6-5.7 9529/2.3=99, 4347/3.0=99...(30) Violated in 0 structures by 0.00 A. Peak 10613 from aliabs.peaks (6.56, 2.10, 32.12 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.77: QE TYR 117 + HB2 PRO 129 OK 77 77 100 99 3.6-4.2 10276/2.3=85...(6) Violated in 0 structures by 0.00 A. Peak 10614 from aliabs.peaks (6.66, 2.10, 32.12 ppm; 5.93 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 27 + HB3 LYS 36 OK 93 93 100 100 1.9-3.1 10813/1.8=84...(26) Violated in 0 structures by 0.00 A. Peak 10615 from aliabs.peaks (4.39, 3.02, 42.13 ppm; 4.38 A increased from 4.12 A): 2 out of 2 assignments used, quality = 0.89: HA PRO 33 + HE3 LYS 36 OK 73 87 95 88 1.9-5.1 9790/3.0=45...(10) HA PRO 33 + HE2 LYS 36 OK 61 87 80 87 3.1-5.6 9790/3.0=45...(10) Violated in 0 structures by 0.00 A. Peak 10617 from aliabs.peaks (2.04, 3.02, 42.13 ppm; 5.67 A increased from 4.77 A): 6 out of 8 assignments used, quality = 1.00: HB2 PRO 33 + HE3 LYS 36 OK 98 100 100 98 2.9-5.8 ~9790=59, 2.3/10999=53...(9) HB2 GLU 37 + HE3 LYS 36 OK 96 97 100 100 2.0-5.9 ~10800=58, ~11470=51...(24) HB2 PRO 33 + HE2 LYS 36 OK 74 100 75 98 4.1-6.9 ~9790=59, 2.3/10615=44...(13) HB2 GLU 37 + HE2 LYS 36 OK 72 96 75 100 2.0-6.5 ~10800=58, ~11470=51...(24) HB3 GLU 37 + HE3 LYS 36 OK 42 95 45 100 3.6-6.9 ~10800=58, ~11470=51...(23) HB3 GLU 37 + HE2 LYS 36 OK 24 94 25 100 3.7-7.4 ~10800=58, ~11470=51...(23) HB3 LYS 34 - HE3 LYS 36 far 15 99 15 - 5.0-8.4 HB3 LYS 34 - HE2 LYS 36 far 0 99 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 10618 from aliabs.peaks (7.78, 3.04, 30.34 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10619 from aliabs.peaks (1.03, 3.21, 34.70 ppm; 5.44 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 53 + HG3 MET 46 OK 100 100 100 100 3.3-4.5 10699/3.3=98...(26) QD2 LEU 116 - HG3 MET 46 far 10 99 10 - 5.8-6.6 QD1 LEU 116 - HG3 MET 46 far 0 78 0 - 8.4-9.1 HB2 LEU 116 - HG3 MET 46 far 0 65 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 10620 from aliabs.peaks (0.54, 3.21, 34.70 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + HG3 MET 46 OK 99 99 100 100 3.5-4.5 10494/3.3=81...(15) Violated in 0 structures by 0.00 A. Peak 10621 from aliabs.peaks (1.79, 0.89, 17.24 ppm; 4.11 A increased from 3.46 A): 2 out of 14 assignments used, quality = 1.00: HG2 PRO 57 + QG2 ILE 56 OK 99 99 100 100 3.8-4.0 11020=99, 2.3/8263=55...(23) HB3 MET 59 + QG2 ILE 101 OK 53 90 60 97 3.1-5.4 3.0/10140=57...(29) HB3 ARG 55 - QG2 ILE 56 far 0 96 0 - 5.4-6.1 HB3 MET 59 - QG2 ILE 56 far 0 90 0 - 5.6-7.3 HB ILE 83 - QG2 ILE 136 far 0 45 0 - 5.7-6.1 HB3 ARG 145 - QG2 ILE 136 far 0 69 0 - 6.4-18.0 HB3 ARG 145 - QG2 ILE 101 far 0 100 0 - 7.2-22.2 HD3 LYS 86 - QG2 ILE 136 far 0 67 0 - 7.5-9.8 HB3 MET 68 - QG2 ILE 56 far 0 59 0 - 7.9-8.6 HG LEU 39 - QG2 ILE 56 far 0 80 0 - 8.1-9.0 HG2 PRO 57 - QG2 ILE 101 far 0 99 0 - 8.1-9.5 HB2 LYS 24 - QG2 ILE 56 far 0 77 0 - 8.9-10.7 HB3 ARG 35 - QG2 ILE 56 far 0 67 0 - 9.4-11.7 HB2 MET 11 - QG2 ILE 101 far 0 76 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 10622 from aliabs.peaks (1.62, 0.89, 17.24 ppm; 3.62 A increased from 3.40 A): 1 out of 16 assignments used, quality = 0.65: HB3 LEU 64 + QG2 ILE 56 OK 65 95 100 69 2.8-3.7 1830=31, 3.0/1838=20...(10) HB2 LEU 97 - QG2 ILE 101 far 0 97 0 - 4.6-5.2 HG LEU 108 - QG2 ILE 101 far 0 98 0 - 5.0-6.1 HB3 LEU 26 - QG2 ILE 56 far 0 57 0 - 5.2-6.0 HD3 LYS 61 - QG2 ILE 101 far 0 81 0 - 6.4-9.3 HB3 LEU 64 - QG2 ILE 101 far 0 96 0 - 7.0-8.3 HG2 ARG 141 - QG2 ILE 136 far 0 64 0 - 7.2-9.5 HD2 LYS 61 - QG2 ILE 101 far 0 83 0 - 7.3-9.1 HG2 ARG 144 - QG2 ILE 136 far 0 59 0 - 7.9-15.0 HG3 ARG 144 - QG2 ILE 136 far 0 69 0 - 8.3-15.8 HD2 LYS 24 - QG2 ILE 56 far 0 95 0 - 8.6-12.1 HG LEU 108 - QG2 ILE 56 far 0 98 0 - 8.6-10.4 HB2 LEU 97 - QG2 ILE 56 far 0 96 0 - 8.7-9.6 HG LEU 108 - QG2 ILE 136 far 0 65 0 - 8.9-10.5 HB2 LEU 79 - QG2 ILE 136 far 0 49 0 - 9.2-9.7 HD3 LYS 61 - QG2 ILE 56 far 0 80 0 - 9.4-12.9 Violated in 2 structures by 0.00 A. Peak 10623 from aliabs.peaks (1.48, 0.65, 25.42 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 66 - QD2 LEU 64 far 0 89 0 - 5.1-5.6 HD3 LYS 114 - QD2 LEU 64 far 0 99 0 - 6.8-8.6 HG13 ILE 101 - QD2 LEU 64 far 0 98 0 - 8.7-9.6 HB3 LEU 29 - QD2 LEU 64 far 0 100 0 - 8.8-9.8 Violated in 20 structures by 1.42 A. Peak 10624 from aliabs.peaks (1.01, 0.65, 25.42 ppm; 2.97 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 69 + QD2 LEU 64 OK 94 96 100 99 1.8-2.0 8478=77, 2.1/11376=47...(23) QD1 LEU 116 - QD2 LEU 64 far 0 100 0 - 3.9-4.6 QD2 LEU 116 - QD2 LEU 64 far 0 68 0 - 5.0-5.8 QG2 VAL 53 - QD2 LEU 64 far 0 83 0 - 5.5-7.5 HB2 LEU 39 - QD2 LEU 64 far 0 63 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 10625 from aliabs.peaks (1.38, 0.65, 25.42 ppm; 4.32 A increased from 4.06 A): 2 out of 5 assignments used, quality = 0.99: HB2 LEU 69 + QD2 LEU 64 OK 99 99 100 100 4.1-4.3 3.2/11015=83...(14) HG LEU 116 + QD2 LEU 64 OK 23 68 50 68 4.7-5.4 2046/8478=32...(7) HB2 ARG 109 - QD2 LEU 64 far 0 96 0 - 7.5-8.0 HB3 LEU 39 - QD2 LEU 64 far 0 100 0 - 8.5-10.5 HB VAL 82 - QD2 LEU 64 far 0 93 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10626 from aliabs.peaks (1.52, 0.87, 22.38 ppm; 4.33 A increased from 3.85 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 57 + QD1 LEU 64 OK 100 100 100 100 4.1-4.3 11012/2.1=85...(31) HG13 ILE 101 - QD2 LEU 97 far 0 42 0 - 5.2-6.1 HB2 LEU 29 - QD1 LEU 64 far 0 87 0 - 6.2-8.3 HG3 PRO 57 - QD2 LEU 97 far 0 67 0 - 6.3-6.9 HB2 LEU 29 - QD2 LEU 97 far 0 53 0 - 6.7-9.1 HG2 LYS 93 - QD2 LEU 97 far 0 42 0 - 7.0-7.6 HG13 ILE 101 - QD1 LEU 64 far 0 73 0 - 8.5-9.2 HD3 LYS 114 - QD1 LEU 64 far 0 71 0 - 9.2-11.0 HG2 LYS 93 - QD1 LEU 64 far 0 73 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10627 from aliabs.peaks (1.77, 0.87, 22.38 ppm; 3.71 A increased from 3.13 A): 3 out of 13 assignments used, quality = 0.94: HB3 MET 59 + QD2 LEU 97 OK 66 67 100 97 2.5-3.7 1.8/10131=57...(20) HG LEU 66 + QD1 LEU 64 OK 59 93 70 91 3.6-5.3 ~9857=44, ~9891=44...(9) HG LEU 95 + QD2 LEU 97 OK 55 56 100 99 3.4-3.8 ~10096=28, 2.1/941=27...(30) HB3 MET 59 - QD1 LEU 64 poor 20 100 20 - 3.9-6.1 HG LEU 95 - QD1 LEU 64 poor 13 90 45 33 4.2-4.5 8389/5.0=13, 2.1/941=9...(6) HG2 PRO 57 - QD1 LEU 64 far 0 71 0 - 4.9-5.2 HG LEU 72 - QD1 LEU 64 far 0 98 0 - 7.6-7.9 HG LEU 66 - QD2 LEU 97 far 0 58 0 - 7.6-9.4 HG2 PRO 57 - QD2 LEU 97 far 0 41 0 - 7.7-8.3 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 7.9-8.7 HG LEU 72 - QD2 LEU 97 far 0 64 0 - 8.1-8.4 HB2 PRO 12 - QD2 LEU 97 far 0 56 0 - 8.5-15.1 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 10628 from aliabs.peaks (1.53, 1.15, 27.00 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 57 + HG LEU 64 OK 99 99 100 100 2.9-3.4 11012/2.1=72...(29) HB2 LEU 29 - HG LEU 64 far 0 99 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 10629 from aliabs.peaks (1.78, 1.15, 27.00 ppm; 5.29 A): 3 out of 6 assignments used, quality = 0.98: HG LEU 66 + HG LEU 64 OK 87 87 100 100 2.8-4.9 2.1/9857=100...(9) HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 4.0-4.6 1.8/10628=100...(29) HB3 MET 59 + HG LEU 64 OK 34 100 35 97 5.4-7.8 10988/3.0=45, ~8374=35...(17) HG LEU 95 - HG LEU 64 far 0 83 0 - 7.3-7.7 HG LEU 39 - HG LEU 64 far 0 99 0 - 8.9-9.6 HB3 ARG 55 - HG LEU 64 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10630 from aliabs.peaks (1.14, 1.80, 27.60 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.97: HG LEU 64 + HG2 PRO 57 OK 97 97 100 100 4.0-4.6 2.1/8267=100...(29) QG2 THR 92 - HG2 PRO 57 far 0 87 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 10631 from aliabs.peaks (0.89, 1.80, 27.60 ppm; 4.28 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 56 + HG2 PRO 57 OK 100 100 100 100 3.8-4.0 11009=78, 8263/2.3=61...(23) HB2 LEU 64 - HG2 PRO 57 far 3 60 5 - 4.6-5.7 QD1 LEU 64 - HG2 PRO 57 far 0 78 0 - 4.9-5.2 QD1 LEU 97 - HG2 PRO 57 far 0 100 0 - 6.4-7.4 QG2 ILE 101 - HG2 PRO 57 far 0 100 0 - 8.1-9.5 QD1 ILE 101 - HG2 PRO 57 far 0 100 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 10632 from aliabs.peaks (1.61, 2.40, 32.36 ppm; 5.05 A): 5 out of 10 assignments used, quality = 1.00: HB3 LEU 64 + HG2 MET 59 OK 88 89 100 100 2.6-5.5 ~10988=51, ~10634=50...(30) HB2 LEU 97 + HG3 MET 59 OK 84 99 85 100 3.0-6.2 ~10131=48, 3.1/8378=44...(40) HG LEU 108 + HG2 MET 59 OK 64 100 65 98 4.2-7.2 ~10170=56, 10404/3.4=37...(16) HB2 LEU 97 + HG2 MET 59 OK 50 99 50 100 2.2-6.3 ~10131=48, 3.1/8378=45...(37) HB3 LEU 64 + HG3 MET 59 OK 48 88 55 100 3.3-6.4 ~10988=51, ~10634=50...(31) HG LEU 108 - HG3 MET 59 far 15 99 15 - 4.8-6.3 HD3 LYS 61 - HG3 MET 59 far 0 89 0 - 8.3-11.6 HD3 LYS 61 - HG2 MET 59 far 0 90 0 - 8.4-12.0 HD2 LYS 61 - HG3 MET 59 far 0 91 0 - 8.6-11.5 HD2 LYS 61 - HG2 MET 59 far 0 92 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10633 from aliabs.peaks (1.99, 4.18, 53.78 ppm; 6.80 A): 4 out of 5 assignments used, quality = 0.99: HB VAL 63 + HA LEU 64 OK 87 87 100 100 5.7-5.9 ~1807=90, 2.1/9831=88...(10) QE MET 59 + HA LEU 64 OK 78 78 100 100 3.6-5.5 10634/3.0=98...(9) HB ILE 56 + HA LEU 64 OK 55 100 55 100 6.6-8.0 ~10622=91, ~11010=91...(12) HB2 GLN 111 + HA LEU 64 OK 29 99 30 97 7.2-7.9 11023/3.9=91...(3) QE MET 11 - HA LEU 64 far 0 98 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 10634 from aliabs.peaks (1.98, 0.92, 42.22 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.67: QE MET 59 + HB2 LEU 64 OK 67 68 100 98 1.9-4.2 11013/3.1=74...(20) HB2 GLN 111 - HB2 LEU 64 far 14 96 15 - 5.1-5.9 HB VAL 63 - HB2 LEU 64 far 0 78 0 - 6.6-7.1 HB ILE 56 - HB2 LEU 64 far 0 100 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 10635 from aliabs.peaks (1.99, 1.63, 42.22 ppm; 5.46 A): 5 out of 11 assignments used, quality = 1.00: HB2 GLN 111 + HB3 LEU 64 OK 100 100 100 100 5.0-5.6 11023/3.2=80, ~11014=73...(16) HB VAL 63 + HB3 LEU 64 OK 92 92 100 100 5.5-5.9 1797/3.8=72, ~8353=61...(12) QE MET 59 + HB3 LEU 64 OK 85 85 100 100 3.4-5.3 10634/1.8=94...(16) HB2 GLU 90 + HB2 LEU 87 OK 55 55 100 100 4.4-5.5 3.0/10973=82...(23) HB ILE 56 + HB3 LEU 64 OK 50 100 50 100 5.2-6.7 2.1/11010=99, ~1838=24...(15) HB3 GLU 90 - HB2 LEU 87 far 12 83 15 - 5.9-6.5 HB ILE 56 - HB3 LEU 26 far 0 56 0 - 7.3-8.0 HB VAL 63 - HB3 LEU 26 far 0 47 0 - 7.4-8.2 HB3 GLU 75 - HB2 LEU 87 far 0 88 0 - 9.1-11.1 QE MET 11 - HB3 LEU 64 far 0 99 0 - 9.8-14.4 QE MET 59 - HB2 LEU 87 far 0 76 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10636 from aliabs.peaks (-1.12, 0.94, 17.96 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QG2 ILE 91 OK 99 99 100 100 3.8-4.2 11029/2989=82, 8811=77...(23) Violated in 4 structures by 0.00 A. Peak 10637 from aliabs.peaks (3.32, 1.44, 26.96 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: HB2 TRP 88 + HG12 ILE 91 OK 100 100 100 100 4.0-4.8 3.0/10067=78...(22) Violated in 0 structures by 0.00 A. Peak 10638 from aliabs.peaks (3.21, 1.44, 26.96 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 73 + HG12 ILE 91 OK 99 99 100 100 4.5-4.7 8985/2.1=100...(37) HD3 ARG 89 - HG12 ILE 91 far 0 63 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 10639 from aliabs.peaks (3.21, 0.94, 17.96 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 73 + QG2 ILE 91 OK 99 99 100 100 3.1-3.5 3.2/8970=94...(38) HD3 ARG 89 - QG2 ILE 91 far 0 63 0 - 9.4-10.0 HB3 TYR 117 - QG2 ILE 91 far 0 98 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 10640 from aliabs.peaks (2.95, 0.94, 17.96 ppm; 4.81 A): 0 out of 8 assignments used, quality = 0.00: HA VAL 71 - QG2 ILE 91 far 0 65 0 - 6.0-6.2 HB3 PHE 67 - QG2 ILE 91 far 0 100 0 - 7.9-8.2 HE3 LYS 85 - QG2 ILE 91 far 0 98 0 - 8.6-11.8 HB2 TYR 115 - QG2 ILE 91 far 0 100 0 - 9.2-10.5 HE2 LYS 85 - QG2 ILE 91 far 0 100 0 - 9.5-11.8 HE3 LYS 93 - QG2 ILE 91 far 0 95 0 - 9.8-10.5 HE2 LYS 93 - QG2 ILE 91 far 0 100 0 - 9.8-10.4 HB2 TYR 119 - QG2 ILE 91 far 0 90 0 - 9.9-10.7 Violated in 20 structures by 0.88 A. Peak 10641 from aliabs.peaks (3.07, 1.44, 26.96 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: HB3 TRP 88 + HG12 ILE 91 OK 100 100 100 100 3.9-4.9 1.8/10637=89...(22) Violated in 0 structures by 0.00 A. Peak 10642 from aliabs.peaks (2.68, 1.44, 26.96 ppm; 5.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 10644 from aliabs.peaks (-1.13, 2.40, 35.83 ppm; 5.98 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 82 + HB ILE 91 OK 96 96 100 100 4.0-4.4 10636/2.1=99...(22) Violated in 0 structures by 0.00 A. Peak 10645 from aliabs.peaks (-1.11, 1.44, 26.96 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG12 ILE 91 OK 100 100 100 100 2.7-3.0 11029/2.1=100...(21) Violated in 0 structures by 0.00 A. Peak 10646 from aliabs.peaks (-1.11, 1.06, 26.96 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG13 ILE 91 OK 100 100 100 100 2.0-2.5 8809=100, 11029/2.1=100...(21) Violated in 0 structures by 0.00 A. Peak 10647 from aliabs.peaks (-1.12, 0.34, 10.47 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + QD1 ILE 91 OK 98 98 100 100 2.8-3.0 8812=92, 11028/2.1=51...(29) Violated in 0 structures by 0.00 A. Peak 10648 from aliabs.peaks (0.13, 0.94, 17.96 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 73 + QG2 ILE 91 OK 97 97 100 100 4.0-4.3 2.1/8970=100, 8588=91...(33) Violated in 0 structures by 0.00 A. Peak 10649 from aliabs.peaks (0.78, 1.44, 26.96 ppm; 3.89 A increased from 3.66 A): 2 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + HG12 ILE 91 OK 97 97 100 100 3.7-4.1 8593/2.1=84, 8970/3.2=51...(28) QD1 LEU 108 + HG12 ILE 91 OK 84 85 100 99 3.4-4.0 9911/3.0=57...(19) QD2 LEU 108 - HG12 ILE 91 far 0 71 0 - 4.8-6.0 QD1 LEU 72 - HG12 ILE 91 far 0 93 0 - 5.0-5.4 QD2 LEU 95 - HG12 ILE 91 far 0 95 0 - 5.6-5.8 QD2 LEU 72 - HG12 ILE 91 far 0 99 0 - 6.0-6.2 QD1 LEU 79 - HG12 ILE 91 far 0 92 0 - 6.5-6.9 QG2 THR 74 - HG12 ILE 91 far 0 90 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 10650 from aliabs.peaks (0.77, 1.06, 26.96 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HG13 ILE 91 OK 100 100 100 100 2.2-2.6 8593/2.1=90...(29) QD1 LEU 108 + HG13 ILE 91 OK 98 100 100 99 3.4-3.9 10173/1.8=75...(14) QD2 LEU 108 - HG13 ILE 91 far 0 97 0 - 4.5-5.8 QD1 LEU 79 - HG13 ILE 91 far 0 60 0 - 5.2-5.5 QD2 LEU 95 - HG13 ILE 91 far 0 65 0 - 5.4-5.6 QD1 LEU 72 - HG13 ILE 91 far 0 100 0 - 5.5-5.8 QD2 LEU 72 - HG13 ILE 91 far 0 81 0 - 6.0-6.2 QD1 ILE 136 - HG13 ILE 91 far 0 99 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 10651 from aliabs.peaks (0.09, 1.06, 26.96 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10652 from aliabs.peaks (-1.12, 3.20, 65.90 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HA VAL 73 OK 97 97 100 100 3.7-4.1 2.1/8804=99...(35) Violated in 0 structures by 0.00 A. Peak 10653 from aliabs.peaks (-1.12, 0.12, 19.46 ppm; 4.52 A increased from 4.01 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG1 VAL 73 OK 100 100 100 100 4.0-4.3 8796=100, 2.1/8585=99...(33) Violated in 0 structures by 0.00 A. Peak 10654 from aliabs.peaks (-1.12, 0.77, 23.82 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + QG2 VAL 73 OK 100 100 100 100 2.9-3.4 2.1/8594=85...(38) QG1 VAL 82 - QD2 LEU 108 far 0 80 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 10655 from aliabs.peaks (1.39, 3.20, 65.90 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 82 + HA VAL 73 OK 100 100 100 100 4.1-4.3 2.1/8583=100...(31) HB2 LEU 69 - HA VAL 73 far 0 97 0 - 7.6-7.8 HB2 ARG 109 - HA VAL 73 far 0 100 0 - 8.9-11.1 HG LEU 116 - HA VAL 73 far 0 97 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 10656 from aliabs.peaks (1.51, 3.20, 65.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.68: HG3 LYS 76 + HA VAL 73 OK 68 68 100 100 3.2-4.1 3.0/2249=95, 5.1/6802=85...(16) HG3 LYS 85 - HA VAL 73 poor 16 78 20 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 10657 from aliabs.peaks (1.02, 0.12, 19.46 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 116 + QG1 VAL 73 OK 91 92 100 99 4.2-4.9 10227/2.1=77...(10) QD2 LEU 69 + QG1 VAL 73 OK 40 100 40 100 5.0-5.5 ~8595=72, 8459/8551=65...(25) QD2 LEU 116 - QG1 VAL 73 far 0 95 0 - 6.0-6.4 HG12 ILE 136 - QG1 VAL 73 far 0 85 0 - 8.2-8.5 QG2 THR 110 - QG1 VAL 73 far 0 76 0 - 8.7-9.6 QG2 VAL 53 - QG1 VAL 73 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 10658 from aliabs.peaks (3.72, 0.86, 16.44 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.94: HA ILE 136 + QG2 ILE 83 OK 94 95 100 100 1.9-2.2 9693/10017=54...(20) HA LEU 108 - QG2 ILE 83 far 0 93 0 - 8.5-9.2 HA THR 107 - QG2 ILE 83 far 0 98 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 10659 from aliabs.peaks (1.65, 0.86, 16.44 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.84: HG13 ILE 136 + QG2 ILE 83 OK 84 85 100 100 3.3-3.9 10003/2541=69...(16) HG2 ARG 140 - QG2 ILE 83 far 0 99 0 - 5.4-5.9 HB2 LEU 87 - QG2 ILE 83 far 0 65 0 - 7.5-8.7 HG2 ARG 89 - QG2 ILE 83 far 0 87 0 - 9.2-11.9 HB2 ARG 145 - QG2 ILE 83 far 0 81 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 10660 from aliabs.peaks (1.37, 0.86, 16.44 ppm; 3.50 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 109 - QG2 ILE 83 far 9 92 10 - 3.8-4.8 HG2 LYS 86 - QG2 ILE 83 far 0 90 0 - 5.2-6.6 HG LEU 132 - QG2 ILE 83 far 0 100 0 - 5.2-5.7 HB VAL 82 - QG2 ILE 83 far 0 89 0 - 5.4-5.5 Violated in 20 structures by 0.50 A. Peak 10661 from aliabs.peaks (2.01, 0.89, 16.73 ppm; 3.68 A): 4 out of 12 assignments used, quality = 1.00: QE MET 113 + QG2 ILE 136 OK 100 100 100 100 3.1-4.0 9332=95, 10466/3.0=71...(14) QE MET 59 + QG2 ILE 101 OK 64 69 95 97 2.6-4.7 10566/10181=38...(27) HB VAL 63 + QG2 ILE 56 OK 56 61 100 92 2.0-3.5 8356/3.2=32, ~9866=29...(18) HB ILE 56 + QG2 ILE 56 OK 45 45 100 100 2.1-2.1 2.1=100 QE MET 59 - QG2 ILE 56 far 0 61 0 - 5.7-7.3 HB2 GLN 111 - QG2 ILE 56 far 0 54 0 - 6.0-6.9 QE MET 11 - QG2 ILE 101 far 0 63 0 - 7.3-10.8 HB2 GLN 111 - QG2 ILE 101 far 0 62 0 - 7.7-8.5 HB2 GLU 142 - QG2 ILE 136 far 0 76 0 - 7.8-8.5 QE MET 11 - QG2 ILE 56 far 0 55 0 - 7.8-12.2 QE MET 59 - QG2 ILE 136 far 0 100 0 - 9.1-10.1 HB2 GLN 111 - QG2 ILE 136 far 0 96 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 10662 from aliabs.peaks (0.67, 2.00, 15.64 ppm; 3.88 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.95: QD1 ILE 83 + QE MET 113 OK 87 90 100 96 2.9-3.9 10004/9329=61...(10) QD2 LEU 79 + QE MET 113 OK 59 60 100 98 2.3-3.9 9317/3722=36...(21) QD2 LEU 64 - QE MET 113 far 0 96 0 - 7.6-8.3 HB3 LEU 116 - QE MET 113 far 0 99 0 - 8.4-9.5 QD1 LEU 126 - QE MET 113 far 0 87 0 - 8.7-10.2 QD2 LEU 66 - QE MET 113 far 0 78 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 10663 from aliabs.peaks (4.33, 4.67, 52.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 12 + HA MET 11 OK 100 100 100 100 4.4-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 10664 from aliabs.peaks (2.19, 2.00, 16.84 ppm; 3.04 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 57 - QE MET 59 far 0 60 0 - 5.4-6.8 HB2 GLN 25 - QE MET 11 far 0 98 0 - 7.2-14.3 HB2 MET 113 - QE MET 59 far 0 60 0 - 8.9-10.4 HB3 LYS 86 - QE MET 59 far 0 61 0 - 9.6-11.9 HG LEU 29 - QE MET 59 far 0 30 0 - 9.7-11.9 Violated in 20 structures by 2.97 A. Peak 10665 from aliabs.peaks (7.30, 1.95, 27.30 ppm; 5.51 A): 1 out of 3 assignments used, quality = 0.97: HZ2 TRP 17 + HG2 PRO 12 OK 97 97 100 100 3.1-5.6 9771/2.3=80...(12) QD TYR 115 - HG2 PRO 52 far 0 84 0 - 7.4-10.6 QE PHE 106 - HG13 ILE 83 far 0 27 0 - 9.2-10.5 Violated in 3 structures by 0.01 A. Peak 10666 from aliabs.peaks (2.43, 1.95, 27.30 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.83: HG2 MET 11 + HG2 PRO 12 OK 83 97 85 100 3.6-7.3 8014/2.3=62, 3.9/8019=49...(22) HG2 GLN 47 - HG2 PRO 52 far 14 91 15 - 4.5-7.6 HG3 GLN 47 - HG2 PRO 52 far 0 91 0 - 6.0-7.8 QE MET 46 - HG2 PRO 52 far 0 89 0 - 6.0-6.9 HG2 MET 46 - HG2 PRO 52 far 0 48 0 - 6.1-6.8 HG3 GLN 25 - HG2 PRO 12 far 0 60 0 - 7.0-18.8 HG3 MET 59 - HG2 PRO 12 far 0 60 0 - 9.9-16.4 Violated in 4 structures by 0.45 A. Peak 10667 from aliabs.peaks (1.60, 2.72, 40.83 ppm; 6.59 A increased from 6.20 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 61 + HB3 ASP 13 OK 99 99 100 100 2.6-7.0 3.6/8021=59, 8008/1.8=50...(15) HD3 LYS 61 + HB3 ASP 13 OK 93 98 95 100 2.6-7.3 3.6/8021=59, 8008/1.8=48...(15) Violated in 0 structures by 0.00 A. Peak 10669 from aliabs.peaks (7.77, 2.98, 30.44 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 10670 from aliabs.peaks (2.00, 2.98, 30.44 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: QE MET 11 - HB2 HIS 14 far 0 100 0 - 5.4-8.3 HB VAL 63 - HB2 HIS 14 far 0 99 0 - 6.8-11.8 HB ILE 56 - HB2 HIS 14 far 0 97 0 - 7.7-13.3 QE MET 59 - HB2 HIS 14 far 0 97 0 - 9.9-16.0 Violated in 20 structures by 2.24 A. Peak 10671 from aliabs.peaks (1.46, 4.63, 54.27 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.99: HG LEU 126 + HA ARG 124 OK 99 99 100 100 3.5-4.1 2.1/10342=63...(21) HB3 LYS 123 - HA ARG 124 far 10 99 10 - 4.7-5.1 HG12 ILE 91 - HA LEU 87 far 3 63 5 - 4.7-5.9 HG3 LYS 86 - HA ASN 139 far 0 48 0 - 5.2-7.0 HB2 LYS 76 - HA LEU 87 far 0 61 0 - 5.4-6.8 HG3 LYS 86 - HA LEU 87 far 0 77 0 - 5.9-6.6 QB ALA 134 - HA ASN 139 far 0 26 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 10672 from aliabs.peaks (0.64, 4.63, 54.27 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 126 + HA ARG 124 OK 96 96 100 100 4.1-4.5 10342=93, 2.1/10671=92...(22) QD2 LEU 79 - HA ARG 124 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10673 from aliabs.peaks (0.80, 4.63, 54.27 ppm; 4.30 A increased from 4.05 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 126 + HA ARG 124 OK 99 99 100 100 3.9-4.3 2.1/10671=76, 9954=71...(23) QG2 THR 74 + HA ARG 124 OK 29 100 30 98 4.7-5.2 9481/3.0=39, 9484/3.0=32...(13) QG2 VAL 73 - HA LEU 87 far 0 43 0 - 7.2-8.3 QD1 ILE 136 - HA ASN 139 far 0 29 0 - 7.9-8.1 QD1 LEU 79 - HA LEU 87 far 0 79 0 - 8.7-9.5 QG1 VAL 80 - HA ASN 139 far 0 48 0 - 9.0-9.6 QD2 LEU 72 - HA LEU 87 far 0 74 0 - 9.2-10.0 QD2 LEU 95 - HA LEU 87 far 0 79 0 - 9.6-10.4 QD1 LEU 95 - HA LEU 87 far 0 41 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10674 from aliabs.peaks (0.65, 1.65, 26.40 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HG2 ARG 124 OK 100 100 100 100 1.9-3.1 10676/1.8=94...(30) HB3 LEU 116 - HG2 ARG 124 far 0 76 0 - 6.5-8.6 QD2 LEU 79 - HG2 ARG 124 far 0 95 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 10675 from aliabs.peaks (0.79, 1.65, 26.40 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.99: QG2 THR 74 + HG2 ARG 124 OK 92 99 100 93 1.8-2.7 9481/4208=35...(11) QD2 LEU 126 + HG2 ARG 124 OK 87 92 95 100 3.2-4.6 2.1/11071=65, ~10676=42...(33) QG2 VAL 73 - HG2 ARG 124 far 0 85 0 - 7.3-8.5 QD1 LEU 79 - HG2 ARG 124 far 0 99 0 - 8.1-9.5 QD1 LEU 72 - HG2 ARG 124 far 0 78 0 - 9.4-10.1 QD2 LEU 72 - HG2 ARG 124 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 10676 from aliabs.peaks (0.65, 1.58, 26.40 ppm; 4.25 A increased from 4.00 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 3.5-4.2 10257/1.8=88...(33) QD2 LEU 79 - HG3 ARG 109 far 3 65 5 - 4.2-6.3 HB3 LEU 116 - HG3 ARG 124 far 0 68 0 - 7.3-10.0 QD2 LEU 64 - HG3 ARG 109 far 0 68 0 - 8.5-9.7 QD2 LEU 79 - HG3 ARG 124 far 0 97 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 10677 from aliabs.peaks (0.81, 1.58, 26.40 ppm; 3.81 A): 3 out of 5 assignments used, quality = 0.99: QG2 THR 74 + HG3 ARG 124 OK 93 99 100 95 2.7-4.2 11070/1.8=41, 2399=30...(11) QD2 LEU 126 + HG3 ARG 124 OK 80 100 80 100 4.2-5.3 2.1/10676=59, ~10257=47...(33) QD1 LEU 79 + HG3 ARG 109 OK 51 66 80 96 2.9-4.9 9271/3.9=40, 2400/1.8=34...(23) QG1 VAL 80 - HG3 ARG 109 far 0 70 0 - 6.6-7.3 QD1 LEU 79 - HG3 ARG 124 far 0 98 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 10678 from aliabs.peaks (1.49, 3.32, 40.91 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 123 - HD2 ARG 124 far 0 78 0 - 5.4-6.6 Violated in 20 structures by 2.00 A. Peak 10679 from aliabs.peaks (1.48, 3.22, 40.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.81: HG LEU 126 + HD3 ARG 124 OK 81 81 100 100 2.3-4.5 2.1/10255=81, ~10254=61...(24) Violated in 0 structures by 0.00 A. Peak 10680 from aliabs.peaks (4.25, 1.57, 41.41 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.60: HA3 GLY 78 + HB2 LEU 126 OK 60 60 100 100 3.6-4.9 ~10256=66, ~9839=62...(17) HA3 GLY 78 - HB3 LEU 79 lone 4 23 100 16 4.7-5.0 8712/8591=11, 8711/2378=4 HA ALA 135 - HB3 LEU 79 far 0 43 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10681 from aliabs.peaks (3.21, 0.81, 22.01 ppm; 3.88 A): 2 out of 11 assignments used, quality = 1.00: HD3 ARG 124 + QD2 LEU 126 OK 98 98 100 100 2.0-4.0 10255/2.1=61...(23) HD3 ARG 124 + QG2 THR 74 OK 80 83 100 96 3.2-4.4 9479=42, 1.8/10682=35...(12) HA VAL 73 - QG2 THR 74 far 0 79 0 - 4.8-4.9 HA VAL 73 - QD2 LEU 72 far 0 58 0 - 6.0-6.0 HA VAL 73 - QD2 LEU 126 far 0 95 0 - 6.9-7.6 HB3 TYR 117 - QG2 THR 74 far 0 87 0 - 8.2-9.1 HB3 TYR 117 - QG1 VAL 80 far 0 96 0 - 8.6-10.4 HA VAL 73 - QG1 VAL 80 far 0 88 0 - 8.9-9.1 HD3 ARG 141 - QG1 VAL 80 far 0 94 0 - 9.8-13.0 HA LEU 39 - QG2 THR 74 far 0 77 0 - 9.8-10.2 HD2 ARG 141 - QG1 VAL 80 far 0 91 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 10682 from aliabs.peaks (3.32, 0.81, 22.01 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: HD2 ARG 124 + QD2 LEU 126 OK 100 100 100 100 1.9-3.1 10254/2.1=60...(23) HD2 ARG 124 + QG2 THR 74 OK 84 88 100 95 2.4-4.2 9477=40, 1.8/9479=33...(11) HD3 ARG 109 - QG1 VAL 80 far 0 93 0 - 5.8-8.4 HB3 PHE 38 - QG2 THR 74 far 0 49 0 - 8.3-9.1 HB2 TRP 88 - QD2 LEU 72 far 0 66 0 - 8.8-9.9 HD2 ARG 124 - QD2 LEU 72 far 0 66 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10683 from aliabs.peaks (1.99, 1.46, 27.00 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 1.9-2.2 9495/2.1=88...(31) HB3 GLU 75 - HG LEU 126 far 0 97 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10684 from aliabs.peaks (2.68, 1.01, 27.97 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.90: HB3 TYR 115 + QD1 LEU 116 OK 90 95 95 100 3.8-5.4 9377/2.1=77...(24) HB2 PHE 43 - QD1 LEU 116 far 0 98 0 - 9.4-10.3 Violated in 1 structures by 0.03 A. Peak 10685 from aliabs.peaks (6.34, 1.01, 27.97 ppm; 6.10 A increased from 5.74 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 119 + QD1 LEU 116 OK 98 98 100 100 4.9-5.9 11087/2.1=99, ~11093=76...(11) Violated in 0 structures by 0.00 A. Peak 10686 from aliabs.peaks (6.35, 1.03, 24.44 ppm; 4.31 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.93: QD TYR 119 + QD2 LEU 116 OK 93 93 100 99 3.7-4.3 8160/8143=67...(13) Violated in 1 structures by 0.00 A. Peak 10687 from aliabs.peaks (6.70, 1.03, 24.44 ppm; 6.26 A): 1 out of 2 assignments used, quality = 0.70: HZ PHE 43 + QD2 LEU 116 OK 70 95 100 74 4.8-6.1 2.2/4743=29, 3.8/4816=20...(6) QE TYR 27 - QD2 LEU 116 far 0 89 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 10689 from aliabs.peaks (1.58, 1.01, 27.97 ppm; 4.93 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 66 + QD1 LEU 116 OK 100 100 100 100 3.5-4.9 1.8/10690=97...(30) HB2 LEU 79 - QD1 LEU 116 far 5 96 5 - 5.5-6.5 HG3 ARG 124 - QD1 LEU 116 far 0 100 0 - 7.4-9.5 HG LEU 108 - QD1 LEU 116 far 0 73 0 - 7.7-8.5 HG2 ARG 109 - QD1 LEU 116 far 0 81 0 - 8.4-9.4 HG3 ARG 109 - QD1 LEU 116 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 10690 from aliabs.peaks (1.45, 1.01, 27.97 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.92: HB3 LEU 66 + QD1 LEU 116 OK 92 92 100 100 2.0-3.5 3.1/9393=70, 3.0/9372=57...(32) HB3 LYS 114 - QD1 LEU 116 far 0 100 0 - 7.9-8.9 HG12 ILE 91 - QD1 LEU 116 far 0 95 0 - 8.2-8.4 HD2 LYS 114 - QD1 LEU 116 far 0 63 0 - 8.7-10.6 HB3 LYS 123 - QD1 LEU 116 far 0 100 0 - 8.8-10.9 HG LEU 126 - QD1 LEU 116 far 0 97 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 10691 from aliabs.peaks (1.74, 1.01, 27.97 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.87: HG LEU 66 + QD1 LEU 116 OK 87 87 100 100 4.0-5.2 2.1/9393=98...(23) HG LEU 95 - QD1 LEU 116 far 0 90 0 - 7.5-8.1 HB3 ARG 35 - QD1 LEU 116 far 0 71 0 - 8.2-10.5 HB3 ARG 109 - QD1 LEU 116 far 0 81 0 - 8.9-9.5 Violated in 1 structures by 0.02 A. Peak 10692 from aliabs.peaks (3.21, 1.03, 24.44 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.86: HA LEU 39 + QD2 LEU 116 OK 86 96 100 90 4.3-5.0 9376=47, 11062/9392=32...(9) HG3 MET 46 - QD2 LEU 116 far 0 100 0 - 5.8-6.6 HB3 TYR 117 - QD2 LEU 116 far 0 100 0 - 6.0-6.6 HA VAL 73 - QD2 LEU 116 far 0 97 0 - 8.6-9.2 HD3 ARG 124 - QD2 LEU 116 far 0 97 0 - 9.1-11.0 Violated in 1 structures by 0.01 A. Peak 10694 from aliabs.peaks (3.23, 1.01, 27.97 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.63: HB2 TYR 112 + QD1 LEU 116 OK 63 63 100 100 3.0-4.2 2.7/9398=76...(21) HA LEU 39 - QD1 LEU 116 far 0 68 0 - 5.8-6.6 HB3 TYR 117 - QD1 LEU 116 far 0 97 0 - 6.4-6.9 HA VAL 73 - QD1 LEU 116 far 0 71 0 - 6.4-6.9 HG3 MET 46 - QD1 LEU 116 far 0 97 0 - 8.4-9.1 HD3 ARG 124 - QD1 LEU 116 far 0 100 0 - 8.7-10.8 Violated in 1 structures by 0.00 A. Peak 10695 from aliabs.peaks (3.42, 1.01, 27.97 ppm; 6.01 A): 1 out of 2 assignments used, quality = 0.99: HB3 TYR 112 + QD1 LEU 116 OK 99 99 100 100 4.1-5.2 1.8/10694=100...(20) HA THR 74 - QD1 LEU 116 far 0 99 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 10696 from aliabs.peaks (3.92, 1.03, 24.44 ppm; 6.25 A): 1 out of 3 assignments used, quality = 0.99: HA TYR 112 + QD2 LEU 116 OK 99 99 100 100 3.7-4.8 10289/2.1=100...(19) HA MET 46 - QD2 LEU 116 far 0 97 0 - 7.0-8.3 HA LEU 29 - QD2 LEU 116 far 0 68 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 10697 from aliabs.peaks (2.25, 1.03, 24.44 ppm; 6.80 A increased from 6.64 A): 1 out of 4 assignments used, quality = 0.37: HG2 GLU 120 + QD2 LEU 116 OK 37 57 100 64 6.7-7.2 4.9/9437=60...(4) HG2 MET 113 - QD2 LEU 116 far 0 100 0 - 7.5-9.3 HB3 MET 113 - QD2 LEU 116 far 0 87 0 - 7.5-8.8 HG2 GLU 37 - QD2 LEU 116 far 0 89 0 - 9.2-12.3 Violated in 13 structures by 0.09 A. Peak 10698 from aliabs.peaks (0.25, 1.03, 24.44 ppm; 6.33 A increased from 5.95 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QD2 LEU 116 OK 100 100 100 100 5.4-6.2 8522/9403=83...(6) Violated in 0 structures by 0.00 A. Peak 10699 from aliabs.peaks (0.26, 1.01, 27.97 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 71 + QD1 LEU 116 OK 99 99 100 100 4.8-5.3 6730/8494=94...(9) Violated in 0 structures by 0.00 A. Peak 10700 from aliabs.peaks (2.40, 1.40, 26.69 ppm; 5.87 A): 4 out of 9 assignments used, quality = 1.00: HG2 MET 46 + HG2 ARG 49 OK 94 96 100 98 4.6-5.3 3.3/10491=79...(5) HB3 PRO 118 + HG2 ARG 49 OK 83 83 100 100 4.1-6.1 ~11511=70, ~10983=65...(24) QE MET 46 + HG LEU 116 OK 75 76 100 99 5.2-6.1 10232/2.1=85...(8) QE MET 46 + HG2 ARG 49 OK 67 69 100 97 4.3-4.8 5.2/8195=65, 10491=60...(8) HG3 GLN 47 - HG2 ARG 49 far 6 62 10 - 6.0-7.4 HG2 GLN 47 - HG2 ARG 49 far 0 62 0 - 6.9-8.6 HG2 MET 46 - HG LEU 116 far 0 100 0 - 8.9-9.7 HB3 PRO 118 - HG LEU 116 far 0 90 0 - 9.2-10.3 HB ILE 91 - HG LEU 116 far 0 99 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 10701 from aliabs.peaks (2.69, 1.40, 26.69 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 100 100 100 100 2.4-4.1 9377/2.1=100...(23) HB3 TYR 115 - HG2 ARG 49 far 0 96 0 - 8.3-10.6 HB2 PHE 43 - HG2 ARG 49 far 0 95 0 - 9.3-10.3 HB3 CYS 121 - HG2 ARG 49 far 0 78 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 10702 from aliabs.peaks (2.98, 1.40, 26.69 ppm; 6.61 A): 1 out of 6 assignments used, quality = 0.76: HB2 TYR 115 + HG LEU 116 OK 76 76 100 100 2.7-4.2 ~9377=96, 4.7/7444=91...(21) HE3 LYS 48 - HG2 ARG 49 far 3 59 5 - 7.1-10.0 HE2 LYS 48 - HG2 ARG 49 far 0 69 0 - 7.4-9.5 HB2 TYR 115 - HG2 ARG 49 far 0 69 0 - 7.7-9.7 HB3 PHE 67 - HG LEU 116 far 0 78 0 - 8.3-9.3 HA VAL 71 - HG LEU 116 far 0 99 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10703 from aliabs.peaks (0.34, 3.10, 61.73 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 123 + HA TYR 119 OK 100 100 100 100 3.4-5.2 1.8/11098=85...(10) QD2 LEU 42 + HA TYR 119 OK 96 96 100 100 6.5-7.1 2.1/9421=100, ~9420=89...(17) Violated in 0 structures by 0.00 A. Peak 10704 from aliabs.peaks (0.41, 3.10, 61.73 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: HG3 LYS 123 + HA TYR 119 OK 76 76 100 100 2.1-3.8 1.8/11097=85...(10) QD2 LEU 132 - HA TYR 119 far 0 99 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 10705 from aliabs.peaks (2.10, 3.10, 61.73 ppm; 5.57 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 122 + HA TYR 119 OK 99 99 100 100 3.4-5.3 3.0/3988=90, 3.0/4072=78...(13) HG2 PRO 118 + HA TYR 119 OK 99 99 100 100 4.1-5.8 7465/2.8=82, ~7466=64...(10) HD2 ARG 49 - HA TYR 119 far 9 87 10 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 10709 from aliabs.peaks (3.98, 2.94, 38.09 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 122 - HB2 TYR 119 far 7 68 10 - 7.3-7.7 HA LEU 69 - HB3 PHE 67 far 0 48 0 - 7.5-7.7 HA MET 113 - HB2 TYR 119 far 0 96 0 - 7.5-8.9 HA3 GLY 94 - HB3 PHE 67 far 0 37 0 - 8.6-9.4 HA LYS 114 - HB2 TYR 119 far 0 93 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 10711 from aliabs.peaks (0.68, 2.94, 38.09 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: HB3 LEU 116 + HB2 TYR 119 OK 99 99 100 100 3.1-5.0 ~11093=85, ~11087=77...(11) QD2 LEU 39 + HB3 PHE 67 OK 55 55 100 100 2.8-3.3 6652/3.7=84, 8128/3.0=80...(17) QD2 LEU 66 + HB3 PHE 67 OK 53 66 100 80 5.8-6.7 1921/3.7=48...(4) QD2 LEU 39 - HB2 TYR 119 poor 20 87 30 76 7.0-7.8 11439/11106=49, 11103=22...(6) QD2 LEU 66 - HB2 TYR 119 far 5 98 5 - 7.1-9.5 QD2 LEU 64 - HB3 PHE 67 far 0 43 0 - 8.2-8.4 HB3 LEU 116 - HB3 PHE 67 far 0 69 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 10713 from aliabs.peaks (6.33, 2.94, 38.09 ppm; 5.57 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.3-2.4 2.7=100 QD TYR 119 - HB3 PHE 67 far 0 70 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 10714 from aliabs.peaks (6.26, 2.94, 38.09 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.99: QE TYR 119 + HB2 TYR 119 OK 92 92 100 100 4.4-4.4 4.5=100 HZ PHE 38 + HB2 TYR 119 OK 76 78 100 97 4.5-5.6 9396/11102=56...(9) HZ PHE 38 + HB3 PHE 67 OK 47 48 100 99 5.8-6.4 ~8396=86, ~8396=82...(5) QE TYR 119 - HB3 PHE 67 far 0 59 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 10716 from aliabs.peaks (6.25, 2.78, 38.09 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 119 + HB3 TYR 119 OK 96 96 100 100 4.5-4.5 4.5=100 HZ PHE 38 + HB3 TYR 119 OK 84 85 100 99 5.3-6.5 9400/11093=90...(7) Violated in 0 structures by 0.00 A. Peak 10717 from aliabs.peaks (6.34, 2.78, 38.09 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + HB3 TYR 119 OK 99 99 100 100 2.7-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 10718 from aliabs.peaks (9.05, 3.10, 61.73 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H GLU 120 + HA TYR 119 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10719 from aliabs.peaks (0.54, 2.94, 38.09 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 42 + HB2 TYR 119 OK 98 98 100 100 3.0-3.5 11105/1.8=98...(20) QD1 LEU 42 - HB3 PHE 67 far 0 66 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 10720 from aliabs.peaks (7.14, 1.40, 26.69 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 117 - HG2 ARG 49 poor 19 95 20 - 6.8-8.9 QD TYR 117 - HG LEU 116 far 5 100 5 - 7.3-8.0 Violated in 13 structures by 0.21 A. Peak 10721 from aliabs.peaks (6.39, 0.67, 44.12 ppm; 6.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10722 from aliabs.peaks (6.30, 1.05, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 38 + HB2 LEU 116 OK 100 100 100 100 5.8-6.7 ~9400=92, ~9400=90...(10) Violated in 0 structures by 0.00 A. Peak 10723 from aliabs.peaks (0.60, 4.53, 60.60 ppm; 6.27 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 66 + HA TYR 115 OK 100 100 100 100 4.0-5.3 9898/2.9=98, 9897/2.9=98...(15) QD1 LEU 132 - HA TYR 115 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 10724 from aliabs.peaks (0.68, 4.53, 60.60 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 66 + HA TYR 115 OK 99 99 100 100 3.6-6.5 8403/2.9=98...(22) HB3 LEU 116 + HA TYR 115 OK 98 98 100 100 6.2-6.6 ~9377=76, ~10290=72...(21) QD2 LEU 64 + HA TYR 115 OK 26 63 55 75 6.7-7.8 10282/10208=52, 9848/3.7=46 QD2 LEU 39 - HA TYR 115 poor 18 92 20 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 10725 from aliabs.peaks (2.96, 3.93, 62.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HB2 TYR 115 + HA TYR 112 OK 97 97 100 100 4.1-5.6 4.0/7415=92...(8) HB2 TYR 119 - HA TYR 112 far 0 73 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 10727 from aliabs.peaks (2.96, 3.25, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.24: HB2 TYR 115 + HB2 TYR 112 OK 24 99 25 97 6.4-8.0 10725/2.9=76, ~11594=62...(5) HB2 TYR 119 - HB2 TYR 112 far 0 83 0 - 9.1-10.6 Violated in 18 structures by 0.82 A. Peak 10728 from aliabs.peaks (1.90, 1.39, 29.64 ppm; 6.80 A): 1 out of 9 assignments used, quality = 0.26: HB2 LYS 36 + HB2 ARG 35 OK 26 27 100 96 3.9-6.8 6203/4.3=78, 3.0/660=34...(11) QE MET 68 - HB2 ARG 35 poor 6 31 20 - 6.6-9.1 HB2 LYS 86 - HB VAL 82 far 0 39 0 - 8.2-8.8 HB3 GLN 111 - HB2 ARG 109 far 0 100 0 - 8.2-9.3 HB3 LEU 69 - HB VAL 82 far 0 63 0 - 8.5-9.0 HB2 ARG 144 - HB2 ARG 109 far 0 71 0 - 8.8-20.7 HB2 LYS 86 - HB2 ARG 109 far 0 71 0 - 9.5-11.5 HB3 LEU 69 - HB2 ARG 109 far 0 99 0 - 9.7-10.8 HB3 ARG 140 - HB2 ARG 109 far 0 100 0 - 9.8-11.1 Violated in 1 structures by 0.00 A. Peak 10730 from aliabs.peaks (1.25, 1.72, 29.64 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 87 - HB3 GLU 81 poor 14 55 25 - 6.5-7.9 HB2 LEU 132 - HB2 GLU 81 far 0 32 0 - 8.2-8.5 HB3 LEU 87 - HB2 GLU 81 far 0 33 0 - 8.2-9.6 HB2 LEU 132 - HB3 GLU 81 far 0 54 0 - 9.4-9.7 HB2 LEU 132 - HB3 ARG 109 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 10731 from aliabs.peaks (6.84, 1.58, 26.88 ppm; 6.73 A): 2 out of 4 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 99 99 100 100 2.3-4.3 9267/3.9=94...(22) HZ2 TRP 88 + HG2 ARG 109 OK 70 70 100 100 1.8-2.9 9267/3.9=94...(23) HZ PHE 23 - HG2 ARG 55 poor 16 22 75 - 4.8-10.3 H LYS 76 - HG3 ARG 124 far 0 39 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 10732 from aliabs.peaks (7.12, 1.58, 26.88 ppm; 6.06 A): 1 out of 12 assignments used, quality = 0.86: QD PHE 106 + HG3 ARG 109 OK 86 98 100 87 5.7-6.5 3.7/11591=83...(3) HZ PHE 106 - HG2 ARG 145 far 7 74 10 - 4.7-22.6 HZ PHE 106 - HG3 ARG 145 far 7 74 10 - 5.1-22.2 QD PHE 106 - HG2 ARG 109 far 3 69 5 - 6.3-7.2 QD PHE 106 - HG3 ARG 145 far 0 78 0 - 6.9-18.8 QD PHE 106 - HG2 ARG 145 far 0 78 0 - 7.1-19.3 QD TYR 117 - HG2 ARG 109 far 0 52 0 - 7.2-9.0 HZ PHE 106 - HG3 ARG 109 far 0 96 0 - 7.5-9.1 QD TYR 117 - HG3 ARG 109 far 0 81 0 - 7.6-9.6 HZ PHE 106 - HG2 ARG 109 far 0 66 0 - 8.7-9.9 QE PHE 45 - HG3 ARG 124 far 0 69 0 - 8.7-10.9 QD TYR 117 - HG3 ARG 124 far 0 49 0 - 8.8-11.3 Violated in 1 structures by 0.02 A. Peak 10733 from aliabs.peaks (7.32, 1.58, 26.88 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: QD TYR 115 - HG2 ARG 55 poor 8 39 20 - 6.5-10.2 H GLU 81 - HG2 ARG 109 far 0 62 0 - 7.5-8.7 H GLU 81 - HG3 ARG 109 far 0 92 0 - 8.5-9.6 QD TYR 115 - HG2 ARG 109 far 0 71 0 - 9.8-11.3 Violated in 16 structures by 0.26 A. Peak 10734 from aliabs.peaks (6.85, 1.72, 29.64 ppm; 5.95 A): 1 out of 3 assignments used, quality = 0.93: HZ2 TRP 88 + HB3 ARG 109 OK 93 93 100 100 2.7-4.0 9267/3.0=94...(22) HZ2 TRP 88 - HB3 GLU 81 far 0 55 0 - 8.2-8.7 HZ2 TRP 88 - HB2 GLU 81 far 0 33 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 10735 from aliabs.peaks (6.84, 1.39, 29.64 ppm; 6.41 A): 4 out of 4 assignments used, quality = 1.00: HZ2 TRP 88 + HB2 ARG 109 OK 99 99 100 100 2.7-4.5 9267/3.0=97...(23) HZ2 TRP 88 + HB VAL 82 OK 63 63 100 100 3.7-4.2 8828/2.1=100, ~8925=81...(22) QD PHE 67 + HB2 ARG 35 OK 39 40 100 99 2.9-5.1 9778/3.0=85, ~9776=72...(11) H LYS 76 + HB VAL 82 OK 36 36 100 100 6.7-6.8 ~8653=76, ~8821=75...(10) Violated in 0 structures by 0.00 A. Peak 10736 from aliabs.peaks (6.55, 3.11, 43.50 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.32: QE TYR 117 + HD2 ARG 109 OK 32 99 35 92 6.5-8.6 10189/9338=85...(3) HZ3 TRP 88 - HD2 ARG 109 far 3 63 5 - 7.3-9.3 Violated in 16 structures by 0.78 A. Peak 10737 from aliabs.peaks (6.84, 3.11, 43.50 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HD2 ARG 109 OK 100 100 100 100 3.5-5.2 10741/1.8=71...(21) Violated in 0 structures by 0.00 A. Peak 10738 from aliabs.peaks (7.37, 3.11, 43.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.52: H LYS 114 + HD2 ARG 109 OK 52 97 55 96 6.4-7.7 3729/9338=87, ~10611=62 Violated in 18 structures by 0.50 A. Peak 10739 from aliabs.peaks (6.42, 3.33, 43.50 ppm; 6.61 A increased from 5.88 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + HD3 ARG 109 OK 96 96 100 100 5.5-6.6 2.5/10741=93...(15) Violated in 0 structures by 0.00 A. Peak 10740 from aliabs.peaks (6.49, 3.30, 43.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10741 from aliabs.peaks (6.85, 3.33, 43.50 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.96: HZ2 TRP 88 + HD3 ARG 109 OK 96 96 100 100 3.8-4.8 11125/1.8=88...(20) Violated in 0 structures by 0.00 A. Peak 10742 from aliabs.peaks (3.82, 3.11, 43.50 ppm; 5.66 A): 2 out of 6 assignments used, quality = 1.00: HA THR 110 + HD2 ARG 109 OK 100 100 100 100 3.9-5.0 9337/9338=92...(10) HA GLN 133 + HD2 ARG 109 OK 64 78 90 91 5.3-6.6 9617/10335=46...(8) HB2 SER 100 - HD2 ARG 145 far 0 94 0 - 7.7-31.2 HB2 SER 100 - HD3 ARG 145 far 0 93 0 - 9.3-31.5 HA ALA 104 - HD2 ARG 145 far 0 66 0 - 9.4-27.9 HB2 SER 127 - HD2 ARG 109 far 0 73 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 10743 from aliabs.peaks (3.92, 3.11, 43.50 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HA TYR 112 - HD2 ARG 109 far 5 100 5 - 7.3-9.4 HA2 GLY 143 - HD3 ARG 145 far 0 99 0 - 8.0-12.0 HA LYS 86 - HD2 ARG 109 far 0 68 0 - 8.7-10.1 HA2 GLY 143 - HD2 ARG 145 far 0 99 0 - 8.8-12.2 Violated in 20 structures by 0.70 A. Peak 10744 from aliabs.peaks (3.97, 3.33, 43.50 ppm; 6.80 A): 2 out of 7 assignments used, quality = 0.95: HA PHE 106 + HD3 ARG 109 OK 92 92 100 100 5.1-6.7 3539/3.6=88...(10) HA MET 113 + HD3 ARG 109 OK 44 63 95 73 4.8-7.8 ~10611=63, 8733/9275=16 HA LYS 86 - HD3 ARG 109 far 4 78 5 - 7.1-10.4 HB3 SER 138 - HD3 ARG 109 far 0 63 0 - 7.5-11.1 HB2 SER 138 - HD3 ARG 109 far 0 65 0 - 8.3-12.1 HB3 SER 127 - HD3 ARG 109 far 0 68 0 - 9.9-13.4 HB3 SER 103 - HD3 ARG 109 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 10745 from aliabs.peaks (3.94, 1.58, 26.88 ppm; 4.91 A): 1 out of 15 assignments used, quality = 0.82: HA PHE 106 + HG3 ARG 109 OK 82 87 95 99 4.5-6.0 3539/2.8=63, 7281/4.3=52...(11) HA PHE 106 - HG2 ARG 109 far 3 57 5 - 5.2-6.0 HB3 SER 103 - HG3 ARG 145 far 2 49 5 - 5.2-21.4 HB3 SER 103 - HG2 ARG 145 far 0 49 0 - 5.9-22.3 HA LYS 86 - HG2 ARG 109 far 0 67 0 - 6.3-8.3 HA LYS 86 - HG3 ARG 109 far 0 97 0 - 6.5-8.0 HA TYR 112 - HG3 ARG 109 far 0 97 0 - 7.4-9.7 HA TYR 112 - HG2 ARG 109 far 0 68 0 - 7.5-8.4 HA3 GLY 143 - HG2 ARG 145 far 0 51 0 - 8.0-10.7 HA2 GLY 143 - HG3 ARG 145 far 0 72 0 - 8.1-10.6 HA2 GLY 143 - HG2 ARG 145 far 0 72 0 - 8.1-11.3 HA3 GLY 143 - HG3 ARG 145 far 0 51 0 - 8.1-10.6 HA PHE 106 - HG2 ARG 145 far 0 65 0 - 8.2-22.4 HA PHE 106 - HG3 ARG 145 far 0 65 0 - 8.6-21.9 HB3 SER 103 - HG3 ARG 109 far 0 68 0 - 9.5-12.2 Violated in 2 structures by 0.06 A. Peak 10747 from aliabs.peaks (3.09, 1.00, 28.66 ppm; 6.03 A): 1 out of 5 assignments used, quality = 0.78: HD2 ARG 109 + HG12 ILE 136 OK 78 78 100 100 1.9-4.0 9669/2.1=100...(28) HE2 LYS 86 - HG12 ILE 136 far 0 65 0 - 7.8-8.4 HE3 LYS 86 - HG12 ILE 136 far 0 63 0 - 7.9-10.1 HA ALA 105 - HG12 ILE 136 far 0 93 0 - 8.8-9.9 HB3 TRP 88 - HG12 ILE 136 far 0 87 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 10748 from aliabs.peaks (3.32, 3.71, 64.37 ppm; 6.48 A increased from 6.09 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + HA ILE 136 OK 100 100 100 100 2.9-6.3 9668/4597=94...(11) HB2 TRP 88 - HA ILE 136 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 10749 from aliabs.peaks (3.09, 3.71, 64.37 ppm; 5.90 A): 2 out of 5 assignments used, quality = 0.79: HD2 ARG 109 + HA ILE 136 OK 71 71 100 100 3.6-6.2 9669/4597=96...(14) HE2 LYS 86 + HA ILE 136 OK 26 73 55 66 6.2-6.9 10325/9693=57...(4) HE3 LYS 86 - HA ILE 136 far 7 71 10 - 6.2-8.5 HA ALA 105 - HA ILE 136 far 0 89 0 - 9.2-10.4 HB3 TRP 88 - HA ILE 136 far 0 92 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10750 from aliabs.peaks (3.31, 1.67, 28.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HD3 ARG 109 + HG13 ILE 136 OK 92 92 100 100 1.8-3.7 ~9669=99, ~9669=97...(16) Violated in 0 structures by 0.00 A. Peak 10751 from aliabs.peaks (3.08, 1.67, 28.66 ppm; 6.52 A increased from 5.79 A): 1 out of 7 assignments used, quality = 0.33: HD3 ARG 49 + HD3 LYS 48 OK 33 91 100 36 4.8-6.5 6469/1215=35 HD3 ARG 49 - HD2 LYS 48 poor 10 95 35 31 5.7-7.5 6469/1204=29 HA TYR 119 - HD3 LYS 48 far 0 62 0 - 8.5-11.1 HE2 LYS 86 - HG13 ILE 136 far 0 89 0 - 9.4-10.1 HA TYR 119 - HD2 LYS 48 far 0 66 0 - 9.5-12.8 HE3 LYS 86 - HG13 ILE 136 far 0 87 0 - 9.5-11.8 HA ALA 105 - HG13 ILE 136 far 0 73 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 10752 from aliabs.peaks (2.79, 0.78, 13.00 ppm; 4.43 A): 0 out of 5 assignments used, quality = 0.00: HB3 ASN 84 - QD1 ILE 136 far 0 100 0 - 6.5-8.1 HB3 ASN 139 - QD1 ILE 136 far 0 98 0 - 7.1-7.3 HB2 ASN 130 - QD1 ILE 136 far 0 63 0 - 7.9-8.4 HE3 LYS 114 - QD1 ILE 136 far 0 71 0 - 9.2-11.7 HB2 ASN 128 - QD1 ILE 136 far 0 98 0 - 9.4-9.9 Violated in 20 structures by 1.80 A. Peak 10755 from aliabs.peaks (4.27, 0.78, 13.00 ppm; 5.39 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 135 + QD1 ILE 136 OK 96 96 100 100 4.5-4.7 2.1/9689=100...(19) HA SER 138 - QD1 ILE 136 far 0 99 0 - 7.6-7.8 HA ARG 140 - QD1 ILE 136 far 0 81 0 - 8.4-8.6 HA3 GLY 78 - QD1 ILE 136 far 0 99 0 - 9.2-9.7 HA PRO 118 - QD1 ILE 136 far 0 76 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 10756 from aliabs.peaks (4.65, 0.78, 13.00 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.81: HA PRO 129 + QD1 ILE 136 OK 81 81 100 100 5.7-6.3 9592/9685=96...(7) HA ASN 139 - QD1 ILE 136 far 0 100 0 - 7.9-8.1 HA GLN 111 - QD1 ILE 136 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10759 from aliabs.peaks (1.75, 0.78, 13.00 ppm; 3.80 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.88: HB ILE 83 + QD1 ILE 136 OK 88 89 100 100 3.6-3.9 9643/9689=52, ~11042=41...(22) HG3 ARG 140 - QD1 ILE 136 far 0 93 0 - 6.6-7.0 HB2 GLU 81 - QD1 ILE 136 far 0 92 0 - 8.4-8.7 HB3 GLU 81 - QD1 ILE 136 far 0 65 0 - 8.9-9.1 HB3 ARG 144 - QD1 ILE 136 far 0 73 0 - 9.9-18.5 Violated in 1 structures by 0.00 A. Peak 10760 from aliabs.peaks (1.39, 1.93, 27.86 ppm; 4.36 A): 2 out of 11 assignments used, quality = 1.00: HB VAL 82 + HG13 ILE 83 OK 100 100 100 100 3.0-3.4 6906/6913=67, 11115=63...(17) HG2 LYS 86 + HB2 LYS 86 OK 71 71 100 100 2.2-2.4 2.9=100 HB2 ARG 109 - HG13 ILE 83 far 10 100 10 - 3.6-6.0 HG LEU 132 - HG13 ILE 83 far 0 97 0 - 6.6-7.1 HG2 ARG 49 - HG2 PRO 52 far 0 51 0 - 7.4-9.2 HB VAL 82 - HB2 LYS 86 far 0 71 0 - 8.2-8.8 HG2 LYS 86 - HG13 ILE 83 far 0 100 0 - 8.4-9.6 HB2 ARG 109 - HB2 LYS 86 far 0 71 0 - 9.5-11.5 HB3 ARG 49 - HG2 PRO 52 far 0 33 0 - 9.6-10.6 HD3 LYS 76 - HB2 LYS 86 far 0 37 0 - 9.8-11.8 HD3 LYS 76 - HG13 ILE 83 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 10761 from aliabs.peaks (1.69, 1.93, 27.86 ppm; 5.14 A): 2 out of 10 assignments used, quality = 0.77: HD2 LYS 86 + HB2 LYS 86 OK 67 67 100 100 3.5-3.8 3.5=100 HB2 LYS 85 + HB2 LYS 86 OK 31 39 85 92 5.3-6.2 ~8861=44, 6996/6992=43...(6) HG13 ILE 136 - HG13 ILE 83 far 7 71 10 - 5.6-6.3 HG2 ARG 89 - HB2 LYS 86 far 6 41 15 - 4.3-8.6 HD2 LYS 86 - HG13 ILE 83 far 0 98 0 - 6.3-8.4 HB2 LYS 85 - HG13 ILE 83 far 0 65 0 - 7.3-8.6 HG LEU 26 - HG3 PRO 12 far 0 58 0 - 8.5-22.7 HD3 LYS 48 - HG2 PRO 52 far 0 40 0 - 8.9-11.9 HD2 LYS 48 - HG2 PRO 52 far 0 30 0 - 8.9-11.4 HG LEU 26 - HG2 PRO 12 far 0 31 0 - 9.3-21.2 Violated in 0 structures by 0.00 A. Peak 10762 from aliabs.peaks (3.13, 1.93, 27.86 ppm; 6.80 A): 3 out of 12 assignments used, quality = 1.00: HA VAL 80 + HG13 ILE 83 OK 100 100 100 100 2.8-4.0 8742/2.1=100...(18) HA LEU 79 + HG13 ILE 83 OK 99 99 100 100 3.9-4.4 8794/9991=78...(14) HD2 ARG 109 + HG13 ILE 83 OK 85 85 100 100 4.4-5.8 ~10030=98, ~10009=97...(24) HA ALA 105 - HB2 LYS 86 poor 8 39 20 - 6.6-8.5 HA ALA 105 - HG13 ILE 83 far 7 65 10 - 6.7-8.4 HB2 TRP 17 - HG3 PRO 12 far 3 28 10 - 7.1-10.6 HB3 PHE 106 - HB2 LYS 86 far 0 67 0 - 8.4-11.9 HD2 ARG 145 - HB2 LYS 86 far 0 59 0 - 8.5-23.3 HB3 ASN 96 - HG3 PRO 12 far 0 49 0 - 8.7-19.9 HB3 ASN 96 - HG2 PRO 12 far 0 25 0 - 8.8-18.4 HD3 ARG 145 - HB2 LYS 86 far 0 60 0 - 9.4-23.4 HB3 PHE 106 - HG13 ILE 83 far 0 98 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 10763 from aliabs.peaks (2.95, 4.11, 62.82 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HE3 LYS 93 - HA THR 99 far 0 100 0 - 7.5-9.3 HE2 LYS 93 - HA THR 99 far 0 100 0 - 8.1-9.5 Violated in 20 structures by 0.75 A. Peak 10764 from aliabs.peaks (4.08, 2.95, 41.80 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 90 - HE2 LYS 93 far 0 100 0 - 5.4-6.8 HA GLU 90 - HE3 LYS 93 far 0 92 0 - 5.7-8.0 HA PRO 52 - HE2 LYS 48 far 0 71 0 - 7.9-10.7 HA PRO 52 - HE3 LYS 48 far 0 70 0 - 9.3-11.0 HA GLU 90 - HE3 LYS 85 far 0 98 0 - 9.7-13.4 HA GLU 90 - HE2 LYS 85 far 0 100 0 - 9.9-13.7 HA LEU 132 - HE2 LYS 85 far 0 100 0 - 10.0-13.5 Violated in 20 structures by 0.99 A. Peak 10766 from aliabs.peaks (2.02, 1.24, 42.12 ppm; 6.29 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 3.0-4.0 8898/3.1=96, ~10973=84...(20) HB3 GLU 90 + HB3 LEU 87 OK 97 97 100 100 4.4-4.8 ~10973=84, ~8898=78...(23) Violated in 0 structures by 0.00 A. Peak 10767 from aliabs.peaks (2.28, 1.24, 42.12 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.6-4.0 ~10973=99, ~8898=72...(23) HG3 GLU 90 + HB3 LEU 87 OK 85 85 100 100 1.9-2.3 10973/1.8=77, ~8898=72...(26) HG3 GLU 75 - HB3 LEU 87 poor 9 95 25 38 6.9-8.7 10008/8878=19...(4) HG3 GLU 81 - HB3 LEU 87 far 0 89 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10768 from aliabs.peaks (2.28, 1.62, 42.12 ppm; 6.49 A): 3 out of 6 assignments used, quality = 1.00: HG2 GLU 90 + HB2 LEU 87 OK 99 99 100 100 3.9-5.5 1.8/10973=99, ~8898=67...(26) HG3 GLU 90 + HB2 LEU 87 OK 78 78 100 100 3.6-4.0 10973=68, ~8898=67...(30) HG3 GLN 62 + HB3 LEU 64 OK 45 76 95 63 5.9-7.7 8345/3.1=53...(3) HG2 GLN 62 - HB3 LEU 64 poor 17 78 35 61 6.1-7.7 ~8345=56, ~8344=11 HG3 GLU 81 - HB2 LEU 87 far 9 93 10 - 7.0-8.1 HG3 GLU 75 - HB2 LEU 87 far 0 97 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 10769 from aliabs.peaks (2.27, 1.31, 26.06 ppm; 6.37 A): 5 out of 10 assignments used, quality = 1.00: HG2 GLU 90 + HG LEU 87 OK 100 100 100 100 3.7-6.3 ~10973=86, ~8898=77...(22) HG3 GLU 90 + HG LEU 87 OK 97 97 100 100 2.1-5.2 10973/3.0=94, ~8898=77...(24) HB3 MET 113 + HG LEU 79 OK 89 89 100 100 4.2-6.6 9323/2.1=100, ~9326=82...(27) HG2 MET 113 + HG LEU 79 OK 74 74 100 100 2.9-6.7 ~8725=93, ~8725=93...(24) HG3 GLU 75 + HG LEU 87 OK 30 81 75 50 6.4-9.4 6810/11406=25...(8) HG3 GLU 81 - HG LEU 87 poor 18 71 25 - 5.9-8.1 HG2 GLU 120 - HG LEU 79 far 8 77 10 - 6.6-8.6 HG2 GLU 131 - HG LEU 79 far 0 87 0 - 7.1-9.5 HG3 GLU 120 - HG LEU 79 far 0 66 0 - 7.4-8.6 HG3 GLU 81 - HG LEU 79 far 0 57 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 10770 from aliabs.peaks (1.85, 1.62, 42.12 ppm; 6.06 A increased from 5.10 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + HB2 LEU 87 OK 100 100 100 100 3.6-6.3 ~10772=82, ~11145=81...(31) HB3 LYS 85 + HB2 LEU 87 OK 97 97 100 100 3.5-6.0 11673/7001=79, ~8904=63...(30) HG LEU 69 - HB3 LEU 64 far 0 94 0 - 7.7-7.9 HG LEU 69 - HB2 LEU 87 far 0 100 0 - 8.9-12.3 HB VAL 80 - HB2 LEU 87 far 0 65 0 - 9.7-11.9 HB2 LYS 93 - HB2 LEU 87 far 0 95 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10771 from aliabs.peaks (1.43, 0.71, 22.08 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.70: HG12 ILE 91 + QD2 LEU 87 OK 70 99 75 93 2.8-5.7 2.1/10060=36, ~10066=35...(13) HB2 ARG 35 - QD2 LEU 39 far 0 38 0 - 5.1-6.7 HB3 LYS 123 - QD2 LEU 39 far 0 57 0 - 9.6-11.8 HG3 LYS 93 - QD2 LEU 87 far 0 85 0 - 9.7-10.1 HG2 LYS 24 - QD2 LEU 39 far 0 67 0 - 9.9-11.7 Violated in 5 structures by 0.50 A. Peak 10772 from aliabs.peaks (1.45, 0.72, 25.72 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.81: HB2 LYS 76 + QD1 LEU 87 OK 81 81 100 100 1.6-1.9 3.5/8665=52, 2.9/8652=52...(36) HG12 ILE 91 - QD1 LEU 87 far 0 90 0 - 5.2-5.6 HG3 LYS 86 - QD1 LEU 87 far 0 98 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 10773 from aliabs.peaks (3.14, 1.32, 27.86 ppm; 5.26 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 80 + HG12 ILE 83 OK 100 100 100 100 4.1-4.7 8742/2.1=99, 2412/3.0=90...(20) HA LEU 79 + HG12 ILE 83 OK 98 100 100 98 5.2-5.8 2359=45, 4.0/2401=41...(14) HD2 ARG 109 + HG12 ILE 83 OK 76 76 100 100 3.2-4.1 ~10030=79, ~10009=77...(21) HB3 PHE 106 - HG12 ILE 83 far 0 95 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 10774 from aliabs.peaks (7.50, 3.67, 64.81 ppm; 6.55 A): 1 out of 1 assignment used, quality = 0.81: HD1 TRP 88 + HA ILE 83 OK 81 81 100 100 3.2-3.9 2.6/8832=100, ~8923=79...(16) Violated in 0 structures by 0.00 A. Peak 10775 from aliabs.peaks (7.62, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H VAL 82 + HA ILE 83 OK 95 95 100 100 5.4-5.5 4.0/9988=96, 4.0/9992=94...(17) Violated in 0 structures by 0.00 A. Peak 10776 from aliabs.peaks (7.99, 3.67, 64.81 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10777 from aliabs.peaks (7.36, 0.86, 16.44 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: H LYS 114 - QG2 ILE 83 far 0 83 0 - 8.8-10.0 Violated in 20 structures by 2.69 A. Peak 10778 from aliabs.peaks (7.50, 0.86, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.87: HD1 TRP 88 + QG2 ILE 83 OK 87 87 100 100 4.1-4.9 2.6/8836=100, ~8914=85...(16) Violated in 0 structures by 0.00 A. Peak 10779 from aliabs.peaks (6.95, 0.68, 15.18 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.61: QD TYR 112 + QD1 ILE 83 OK 61 76 100 80 4.4-5.4 2.2/10780=45...(4) Violated in 2 structures by 0.01 A. Peak 10780 from aliabs.peaks (6.74, 0.68, 15.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.75: QE TYR 112 + QD1 ILE 83 OK 75 76 100 99 4.9-6.2 2.2/10779=99...(3) Violated in 0 structures by 0.00 A. Peak 10781 from aliabs.peaks (6.43, 0.68, 15.18 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QD1 ILE 83 OK 100 100 100 100 4.3-5.2 2.5/10039=100...(16) Violated in 0 structures by 0.00 A. Peak 10782 from aliabs.peaks (6.84, 0.86, 16.44 ppm; 4.95 A increased from 4.40 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + QG2 ILE 83 OK 100 100 100 100 4.3-4.9 10039/2541=88...(23) Violated in 0 structures by 0.00 A. Peak 10783 from aliabs.peaks (6.42, 0.86, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + QG2 ILE 83 OK 96 96 100 100 6.3-6.9 2.5/10782=99...(17) Violated in 7 structures by 0.03 A. Peak 10784 from aliabs.peaks (0.60, 1.93, 27.86 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG13 ILE 83 OK 100 100 100 100 3.7-4.1 10004/2.1=100...(20) Violated in 0 structures by 0.00 A. Peak 10785 from aliabs.peaks (0.78, 1.93, 27.86 ppm; 5.32 A): 4 out of 14 assignments used, quality = 1.00: QD1 ILE 136 + HG13 ILE 83 OK 98 98 100 100 4.3-4.7 10759/3.0=89, ~10003=79...(25) QD1 LEU 79 + HG13 ILE 83 OK 93 93 100 100 2.3-2.8 9941/9991=53...(24) QG2 VAL 73 + HG13 ILE 83 OK 92 96 100 96 5.1-5.9 11036/9991=61, ~10019=52...(8) QG1 VAL 80 + HG13 ILE 83 OK 78 78 100 100 4.4-5.5 ~9984=83, ~9946=81...(24) QD1 LEU 108 - HG13 ILE 83 far 0 83 0 - 6.2-7.6 QD1 LEU 108 - HB2 LYS 86 far 0 52 0 - 7.3-8.6 QD2 LEU 108 - HG13 ILE 83 far 0 68 0 - 8.0-9.0 QG2 THR 74 - HG13 ILE 83 far 0 92 0 - 8.7-9.2 QD1 LEU 79 - HB2 LYS 86 far 0 61 0 - 9.0-10.0 QG2 VAL 73 - HB2 LYS 86 far 0 64 0 - 9.4-10.4 QD1 ILE 136 - HB2 LYS 86 far 0 67 0 - 9.8-10.9 QG1 VAL 80 - HB2 LYS 86 far 0 49 0 - 9.8-10.3 QD2 LEU 126 - HG13 ILE 83 far 0 78 0 - 9.9-10.7 QD2 LEU 108 - HB2 LYS 86 far 0 41 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10786 from aliabs.peaks (0.64, 3.84, 56.99 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 64 + HA LEU 66 OK 92 92 100 100 3.7-4.0 8478/8462=85...(11) QD1 ILE 56 - HA LEU 66 far 15 97 15 - 5.0-7.1 QD2 LEU 79 - HA LEU 66 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 10789 from aliabs.peaks (6.25, 1.58, 43.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: HZ PHE 38 + HB2 LEU 66 OK 81 81 100 100 5.6-6.6 9400/11090=98...(8) QE TYR 119 - HB2 LEU 66 far 0 93 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 10790 from aliabs.peaks (6.32, 1.47, 43.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.89: QE PHE 38 + HB3 LEU 66 OK 75 76 100 99 3.0-3.9 ~10789=68, 8397/6649=44...(14) QD TYR 119 + HB3 LEU 66 OK 57 87 70 94 6.5-7.7 10735/8154=68...(4) Violated in 0 structures by 0.00 A. Peak 10791 from aliabs.peaks (6.28, 0.69, 24.82 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.94: QE PHE 38 + QD2 LEU 66 OK 94 95 100 100 4.2-5.6 11157/2.1=86...(14) Violated in 0 structures by 0.00 A. Peak 10792 from aliabs.peaks (0.03, 0.69, 24.82 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 39 + QD2 LEU 66 OK 98 98 100 100 3.8-4.7 ~11496=87, ~11497=83...(40) Violated in 0 structures by 0.00 A. Peak 10794 from aliabs.peaks (7.16, 1.40, 25.32 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.57: QD TYR 27 + HG2 LYS 36 OK 57 57 100 100 3.6-6.1 2.2/10777=84, ~9779=83...(33) QD PHE 106 - HG2 LYS 86 far 0 30 0 - 7.4-11.3 Violated in 1 structures by 0.01 A. Peak 10796 from aliabs.peaks (6.57, 1.58, 25.32 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10797 from aliabs.peaks (6.69, 1.73, 28.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 27 + HD2 LYS 36 OK 97 97 100 100 3.8-6.3 9779/710=100...(22) HZ PHE 43 - HD2 LYS 36 far 0 85 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 10798 from aliabs.peaks (2.42, 3.02, 42.13 ppm; 5.52 A): 2 out of 2 assignments used, quality = 0.98: HB3 PRO 33 + HE3 LYS 36 OK 89 92 100 97 2.5-5.4 ~9790=56, 2.3/10999=52...(11) HB3 PRO 33 + HE2 LYS 36 OK 81 92 90 97 4.1-6.6 ~9790=56, 2.3/10615=43...(14) Violated in 0 structures by 0.00 A. Peak 10799 from aliabs.peaks (2.23, 3.02, 42.13 ppm; 5.57 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 37 + HE3 LYS 36 OK 100 100 100 100 2.0-5.6 11470/3.0=83...(13) HG2 GLU 37 + HE2 LYS 36 OK 94 100 95 100 3.5-6.5 11470/3.0=83...(13) HG2 GLU 28 - HE2 LYS 36 far 0 96 0 - 7.0-12.1 HG2 GLU 28 - HE3 LYS 36 far 0 97 0 - 8.3-12.6 HB2 GLU 28 - HE2 LYS 36 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 10800 from aliabs.peaks (2.22, 1.82, 28.90 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.81: HG2 GLU 37 + HD3 LYS 36 OK 81 85 100 96 1.9-4.0 6229/6223=42...(14) HG2 GLU 28 - HD3 LYS 36 far 0 100 0 - 7.2-11.0 HB2 GLU 28 - HD3 LYS 36 far 0 98 0 - 8.9-12.6 Violated in 2 structures by 0.01 A. Peak 10801 from aliabs.peaks (7.62, 1.40, 30.17 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.72: H VAL 82 + HB VAL 82 OK 72 72 100 100 2.5-2.5 4.0=100 H VAL 82 - HB2 ARG 109 far 0 36 0 - 7.9-10.1 H LEU 66 - HB2 ARG 35 far 0 87 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 10802 from aliabs.peaks (6.83, 1.40, 30.17 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: QD PHE 67 + HB2 ARG 35 OK 100 100 100 100 2.9-5.1 9778/3.0=81, ~9776=79...(11) HZ2 TRP 88 + HB VAL 82 OK 81 81 100 100 3.7-4.2 8828/2.1=100, ~8925=87...(21) H LYS 76 + HB VAL 82 OK 62 62 100 100 6.7-6.8 8823/2.1=85, ~8653=82...(9) HZ2 TRP 88 + HB2 ARG 109 OK 42 42 100 100 2.7-4.5 9267/3.0=99...(23) Violated in 0 structures by 0.00 A. Peak 10804 from aliabs.peaks (1.75, 2.69, 42.22 ppm; 5.76 A): 1 out of 3 assignments used, quality = 0.85: HB3 ARG 35 + HB2 ASP 32 OK 85 85 100 100 3.0-5.8 11168/1.8=83, ~11169=71...(8) HD2 LYS 36 - HB2 ASP 32 lone 4 89 40 12 5.9-9.0 2441/10813=10 HG LEU 39 - HB2 ASP 32 far 0 73 0 - 8.0-8.8 Violated in 1 structures by 0.00 A. Peak 10805 from aliabs.peaks (1.43, 2.69, 42.22 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.73: HB2 ARG 35 + HB2 ASP 32 OK 73 73 100 100 3.0-5.2 1.8/10804=94, ~11168=85...(10) HG2 LYS 36 - HB2 ASP 32 far 3 65 5 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 10806 from aliabs.peaks (1.02, 2.69, 42.22 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10807 from aliabs.peaks (1.79, 3.78, 61.72 ppm; 6.18 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 39 + HA TYR 27 OK 92 92 100 100 5.4-6.0 2.1/8046=100, ~11186=34...(12) HB3 ARG 35 + HA TYR 27 OK 79 83 100 96 3.2-6.5 2.9/8044=71, 857/8046=37...(10) HB2 LYS 24 - HA TYR 27 far 3 63 5 - 6.2-8.1 HG LEU 66 - HA TYR 27 far 0 65 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10808 from aliabs.peaks (1.43, 3.78, 61.72 ppm; 6.10 A increased from 5.74 A): 3 out of 3 assignments used, quality = 0.96: HB2 ARG 35 + HA TYR 27 OK 73 78 95 98 3.1-6.8 10977/8046=71...(9) HG2 LYS 24 + HA TYR 27 OK 62 89 75 93 5.5-7.9 10901/3.0=71, ~11359=37...(7) HG2 LYS 36 + HA TYR 27 OK 60 71 85 100 5.2-7.1 3.0/10971=87...(21) Violated in 0 structures by 0.00 A. Peak 10811 from aliabs.peaks (7.80, 2.97, 38.91 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10813 from aliabs.peaks (6.67, 1.87, 32.12 ppm; 5.83 A): 1 out of 1 assignment used, quality = 0.98: * QE TYR 27 + HB2 LYS 36 OK 98 98 100 100 2.2-4.1 4789/3.0=84...(24) Violated in 0 structures by 0.00 A. Peak 10814 from aliabs.peaks (7.16, 1.87, 32.12 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.94: QD TYR 27 + HB2 LYS 36 OK 78 78 100 100 2.5-4.5 3.7/10970=62...(28) H LYS 36 + HB2 LYS 36 OK 71 71 100 100 2.2-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 10815 from aliabs.peaks (6.66, 2.83, 39.41 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 27 + HB2 ASP 40 OK 87 90 100 96 2.8-4.5 10816/3.0=62...(7) Violated in 0 structures by 0.00 A. Peak 10816 from aliabs.peaks (6.68, 4.42, 57.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 27 + HA ASP 40 OK 98 100 100 98 4.2-6.4 10815/3.0=62...(7) Violated in 0 structures by 0.00 A. Peak 10817 from aliabs.peaks (7.24, 2.83, 39.41 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: H GLU 37 + HB2 ASP 40 OK 83 83 100 100 5.3-5.6 2.8/757=100, ~883=81...(18) Violated in 0 structures by 0.00 A. Peak 10818 from aliabs.peaks (1.08, 4.36, 52.38 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + HA ASP 65 OK 100 100 100 100 2.0-2.4 10901=100, 2.1/10562=71...(21) HG2 ARG 35 - HA ASP 65 far 0 71 0 - 6.7-10.1 HB2 LEU 116 - HA ASP 65 far 0 68 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10819 from aliabs.peaks (1.68, 4.36, 52.38 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: HB2 MET 68 + HA ASP 65 OK 100 100 100 100 6.2-6.5 11529/3.0=95, ~11480=84...(11) HB2 LEU 95 + HA ASP 65 OK 97 97 100 100 4.1-4.4 1.8/8385=98, ~9931=77...(19) HG LEU 26 + HA ASP 65 OK 93 93 100 100 4.5-5.4 2.1/11188=100...(14) HB3 LEU 95 + HA ASP 65 OK 65 65 100 100 5.5-5.8 ~9931=77, ~9853=76...(17) HB3 LEU 26 + HA ASP 65 OK 60 60 100 100 5.1-5.6 3.1/10901=100...(20) HG LEU 97 - HA ASP 65 far 10 99 10 - 7.3-7.9 HB2 PRO 57 - HA ASP 65 far 0 87 0 - 8.7-9.3 HB VAL 71 - HA ASP 65 far 0 97 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 10820 from aliabs.peaks (1.48, 4.36, 52.38 ppm; 6.52 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 29 + HA ASP 65 OK 100 100 100 100 4.4-5.5 3.1/8062=100...(19) HB3 LEU 66 + HA ASP 65 OK 89 89 100 100 5.6-5.7 3.9/6634=99, 2.9/8385=94...(8) Violated in 0 structures by 0.00 A. Peak 10821 from aliabs.peaks (3.17, 6.94, 131.34 ppm; 4.96 A): 0 out of 3 assignments used, quality = 0.00: HB2 TRP 17 - QD PHE 23 far 15 99 15 - 4.7-11.9 HD3 ARG 55 - QD PHE 23 far 0 65 0 - 5.8-10.2 HA LEU 39 - QD PHE 23 far 0 57 0 - 9.1-11.2 Violated in 18 structures by 1.86 A. Peak 10822 from aliabs.peaks (2.75, 6.94, 131.34 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASP 16 - QD PHE 23 lone 8 97 45 18 4.1-12.6 9364/8238=10...(3) HB2 ASN 54 - QD PHE 23 far 0 97 0 - 7.4-10.7 HB3 PHE 43 - QD PHE 23 far 0 98 0 - 7.7-11.1 Violated in 11 structures by 0.40 A. Peak 10823 from aliabs.peaks (3.86, 2.97, 38.91 ppm; 5.66 A): 3 out of 5 assignments used, quality = 1.00: HA LYS 36 + HB3 TYR 27 OK 100 100 100 100 4.9-6.1 11205/4.5=68, ~10970=50...(18) HA MET 68 + HB3 PHE 67 OK 33 33 100 100 4.2-4.6 2.9/6667=78, ~6668=64...(12) HA LEU 66 + HB3 PHE 67 OK 23 23 100 98 5.6-5.8 3.6/6655=78...(9) HA ALA 104 - HB2 PHE 106 poor 12 60 20 - 5.4-6.5 HA LYS 36 - HB3 PHE 67 far 0 33 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 10824 from aliabs.peaks (1.59, 2.97, 38.91 ppm; 6.80 A): 3 out of 10 assignments used, quality = 0.88: HG3 LYS 36 + HB3 TYR 27 OK 72 96 75 100 5.4-8.0 9779/4.5=84...(24) HG3 ARG 109 + HB2 PHE 106 OK 42 53 80 100 6.8-8.7 11130/3.0=91...(13) HB2 LEU 66 + HB3 PHE 67 OK 28 28 100 100 4.7-5.2 11496/8118=93...(7) HG LEU 108 - HB2 PHE 106 poor 18 60 30 - 6.1-7.7 HG2 ARG 144 - HB2 PHE 106 far 3 64 5 - 6.2-15.5 HG3 ARG 144 - HB2 PHE 106 far 2 47 5 - 7.1-16.9 HG3 ARG 145 - HB2 PHE 106 far 2 33 5 - 6.3-21.6 HG2 ARG 145 - HB2 PHE 106 far 2 33 5 - 6.4-22.4 HG3 LYS 36 - HB3 PHE 67 far 0 29 0 - 9.0-11.1 HB2 LEU 66 - HB3 TYR 27 far 0 93 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 10825 from aliabs.peaks (5.84, 4.20, 61.03 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10826 from aliabs.peaks (7.36, 4.20, 61.03 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.98: QD PHE 43 + HA PHE 43 OK 95 95 100 100 2.1-2.6 3.1=100 H ASP 41 + HA PHE 43 OK 72 83 100 87 7.0-7.3 6301/2.8=71, 6348/3.6=31...(4) QD PHE 43 - HA PHE 45 far 0 49 0 - 7.9-8.3 H ASP 41 - HA PHE 45 far 0 41 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 10827 from aliabs.peaks (0.71, 4.20, 61.03 ppm; 5.75 A): 2 out of 3 assignments used, quality = 0.67: QD2 LEU 66 + HA PHE 43 OK 56 73 85 89 4.8-7.5 8394/4.8=44...(8) QD2 LEU 39 + HA PHE 43 OK 26 92 30 93 6.1-6.6 8130/6.2=47...(9) QD2 LEU 66 - HA PHE 45 far 0 35 0 - 9.7-12.6 Violated in 3 structures by 0.04 A. Peak 10828 from aliabs.peaks (1.05, 4.20, 61.03 ppm; 5.35 A): 2 out of 6 assignments used, quality = 0.94: QG2 VAL 53 + HA PHE 43 OK 87 87 100 100 2.0-4.4 10633/3.1=73...(19) QD2 LEU 116 + HA PHE 43 OK 57 96 60 99 5.6-6.4 8143/8157=65...(13) QG2 VAL 53 - HA PHE 45 far 0 43 0 - 7.5-9.1 QD2 LEU 116 - HA PHE 45 far 0 50 0 - 9.1-9.6 HB2 LEU 116 - HA PHE 43 far 0 98 0 - 9.8-10.5 QD2 LEU 69 - HA PHE 43 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10829 from aliabs.peaks (1.29, 4.20, 61.03 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.76: QB ALA 104 + HA ILE 101 OK 76 76 100 100 3.9-4.1 9199/3.0=75...(24) QG2 THR 102 - HA ILE 101 far 2 43 5 - 3.4-5.5 QG2 THR 99 - HA ILE 101 far 0 41 0 - 6.5-7.1 Violated in 3 structures by 0.01 A. Peak 10830 from aliabs.peaks (1.67, 4.22, 60.96 ppm; 4.09 A): 2 out of 9 assignments used, quality = 0.99: HD3 LYS 48 + HA PHE 45 OK 96 100 100 96 2.0-3.4 3.0/10469=46...(13) HD2 LYS 48 + HA PHE 45 OK 76 99 80 96 1.9-5.2 3.0/10469=46...(12) HD2 LYS 48 - HA PHE 43 far 0 55 0 - 7.4-9.4 HD3 LYS 48 - HA PHE 43 far 0 57 0 - 7.7-8.8 HG LEU 97 - HA ILE 101 far 0 94 0 - 8.9-9.5 HG LEU 26 - HA PHE 43 far 0 45 0 - 9.0-10.4 HB3 LEU 26 - HA PHE 43 far 0 32 0 - 9.2-9.8 HB2 LYS 114 - HA PHE 43 far 0 38 0 - 9.6-10.5 HB2 ARG 145 - HA ILE 101 far 0 98 0 - 9.8-26.8 Violated in 0 structures by 0.00 A. Peak 10831 from aliabs.peaks (6.33, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HB3 PHE 45 OK 100 100 100 100 4.3-4.8 4753/2.4=93...(7) Violated in 0 structures by 0.00 A. Peak 10832 from aliabs.peaks (8.54, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: H MET 46 + HB3 PHE 45 OK 99 99 100 100 3.8-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 10833 from aliabs.peaks (8.80, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.9-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 10835 from aliabs.peaks (3.07, 7.11, 130.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 49 + QE PHE 45 OK 99 99 100 100 2.6-3.9 1.8/9827=99...(16) Violated in 0 structures by 0.00 A. Peak 10836 from aliabs.peaks (2.83, 7.11, 130.50 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HE3 LYS 114 - QE PHE 45 far 0 96 0 - 9.9-12.4 Violated in 20 structures by 4.56 A. Peak 10837 from aliabs.peaks (2.10, 7.11, 130.50 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 100 100 100 100 1.8-3.4 2.3/9426=95...(15) HG2 GLU 122 + QE PHE 45 OK 98 98 100 100 2.5-5.0 3.0/10247=98...(14) HD2 ARG 49 + QE PHE 45 OK 83 83 100 100 3.0-4.7 1.8/9828=97...(13) HB VAL 53 - QE PHE 45 far 0 65 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 10838 from aliabs.peaks (1.94, 7.11, 130.50 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.9-4.5 4.3/9427=92...(15) HB3 GLU 122 + QE PHE 45 OK 96 96 100 100 3.9-4.6 1.8/9446=100...(18) Violated in 0 structures by 0.00 A. Peak 10839 from aliabs.peaks (0.50, 7.11, 130.50 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10840 from aliabs.peaks (6.87, 2.95, 38.31 ppm; 6.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 10841 from aliabs.peaks (6.94, 2.95, 38.31 ppm; 5.52 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 23 - HB3 TYR 27 far 0 33 0 - 6.6-8.8 QD TYR 112 - HB2 TYR 119 far 0 62 0 - 7.0-8.0 QD TYR 112 - HB3 PHE 67 far 0 95 0 - 8.8-9.3 QD PHE 23 - HB3 PHE 67 far 0 100 0 - 9.4-10.4 Violated in 20 structures by 1.05 A. Peak 10842 from aliabs.peaks (6.85, 3.02, 38.31 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: QD PHE 67 + HB2 PHE 67 OK 97 97 100 100 2.3-2.4 2.6=100 QD PHE 67 + HB3 ASP 65 OK 37 37 100 99 3.9-5.6 8415/8445=64...(9) Violated in 0 structures by 0.00 A. Peak 10843 from aliabs.peaks (1.20, 3.02, 38.31 ppm; 6.80 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 26 + HB2 PHE 67 OK 100 100 100 100 4.4-5.2 10876/3.7=98, 10904=54...(13) QD1 LEU 26 + HB3 ASP 65 OK 41 41 100 100 5.3-6.4 10562/3.0=100...(18) QD1 LEU 69 + HB3 ASP 65 OK 32 33 100 98 3.8-5.8 6694/8448=60...(12) QD1 LEU 69 - HB2 PHE 67 far 0 90 0 - 7.7-8.0 HG12 ILE 56 - HB3 ASP 65 far 0 39 0 - 8.4-11.2 QG2 THR 107 - HB3 ASP 65 far 0 30 0 - 8.5-11.0 HB2 LEU 72 - HB3 ASP 65 far 0 35 0 - 8.6-10.4 HG12 ILE 56 - HB2 PHE 67 far 0 98 0 - 9.2-11.7 HG13 ILE 56 - HB3 ASP 65 far 0 41 0 - 9.3-10.6 HB3 LEU 108 - HB3 ASP 65 far 0 41 0 - 9.7-12.1 HG13 ILE 56 - HB2 PHE 67 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10844 from aliabs.peaks (0.99, 3.02, 38.31 ppm; 4.85 A): 3 out of 8 assignments used, quality = 1.00: HB2 LEU 39 + HB2 PHE 67 OK 97 99 100 98 4.3-4.9 ~8118=49, ~8128=37...(17) QD1 LEU 29 + HB2 PHE 67 OK 96 97 100 99 2.2-3.0 ~10536=57, 8063=46...(18) QD1 LEU 29 + HB3 ASP 65 OK 38 38 100 100 1.8-3.8 8065/1.8=96, 8062/3.0=84...(24) HG3 ARG 35 - HB2 PHE 67 poor 18 71 55 47 3.0-6.3 3.9/11622=12...(10) QD1 LEU 116 - HB2 PHE 67 far 9 87 10 - 5.4-6.2 HG3 ARG 35 - HB3 ASP 65 far 1 24 5 - 5.3-10.6 QD1 LEU 116 - HB3 ASP 65 far 0 31 0 - 6.2-7.0 HB2 LEU 39 - HB3 ASP 65 far 0 39 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 10845 from aliabs.peaks (0.55, 1.26, 25.30 ppm; 5.11 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.98: QG2 ILE 58 + HG3 LYS 61 OK 85 90 95 99 4.5-5.7 8330/3.8=75, 8273/3.0=68...(6) QG2 ILE 58 + HG2 LYS 61 OK 84 85 100 99 4.4-5.6 8330/3.8=75, 8273/3.0=68...(6) QD1 ILE 58 - HG3 LYS 61 far 0 97 0 - 6.9-8.3 QD1 ILE 58 - HG2 LYS 61 far 0 92 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 10847 from aliabs.peaks (4.13, 1.58, 26.40 ppm; 6.80 A): 4 out of 5 assignments used, quality = 0.98: HA LEU 126 + HG3 ARG 124 OK 83 92 90 100 7.0-7.8 4.0/10676=96...(10) HA3 GLY 125 + HG3 ARG 124 OK 71 83 100 86 6.5-6.9 ~7562=75, ~4249=35, 9486/3.0=12 HA GLU 120 + HG3 ARG 124 OK 35 57 100 61 2.4-4.7 4299/10676=30...(5) HB THR 110 + HG3 ARG 109 OK 27 37 75 98 6.5-8.1 ~11127=70, 4.1/7310=45...(10) HA ARG 145 - HG3 ARG 109 far 0 66 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 10848 from aliabs.peaks (4.43, 1.18, 21.56 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 18 + QG2 THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 58 - QG2 THR 18 far 0 100 0 - 7.6-14.0 HA PRO 57 - QG2 THR 18 far 0 90 0 - 7.7-16.2 Violated in 0 structures by 0.00 A. Peak 10849 from aliabs.peaks (4.44, 4.43, 70.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 18 + HB THR 18 OK 100 100 - 100 Peak 10850 from aliabs.peaks (4.32, 4.32, 60.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 18 + HA THR 18 OK 100 100 - 100 Peak 10851 from aliabs.peaks (4.31, 1.18, 21.56 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: HA THR 18 + QG2 THR 18 OK 92 99 100 93 2.0-3.2 3.2=89, 3.0/11271=35, ~11260=9 HA PRO 12 - QG2 THR 18 far 0 73 0 - 7.0-10.8 Violated in 3 structures by 0.02 A. Peak 10852 from aliabs.peaks (4.32, 4.43, 70.67 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: HA THR 18 + HB THR 18 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 10853 from aliabs.peaks (1.19, 4.43, 70.67 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 18 + HB THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 - HB THR 18 far 0 100 0 - 8.5-15.2 Violated in 0 structures by 0.00 A. Peak 10854 from aliabs.peaks (1.18, 4.32, 60.91 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 18 + HA THR 18 OK 99 99 100 100 2.0-3.2 3.2=100 HG12 ILE 56 - HA THR 18 far 0 98 0 - 6.8-15.1 HG13 ILE 56 - HA THR 18 far 0 78 0 - 8.2-15.2 QD1 LEU 26 - HA THR 18 far 0 85 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 10855 from aliabs.peaks (4.44, 4.32, 60.91 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: HB THR 18 + HA THR 18 OK 100 100 100 100 2.4-2.7 3.0=100 HA PRO 57 - HA THR 18 far 0 73 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 10856 from aliabs.peaks (3.72, 1.18, 21.56 ppm; 5.70 A): 0 out of 3 assignments used, quality = 0.00: HA2 GLY 15 - QG2 THR 18 far 12 81 15 - 3.2-9.7 HA3 GLY 15 - QG2 THR 18 far 6 57 10 - 4.3-9.4 QA GLY 2 - QG2 THR 18 far 3 63 5 - 3.7-28.8 Violated in 15 structures by 1.11 A. Peak 10857 from aliabs.peaks (4.84, 1.18, 21.56 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.65: HA TRP 17 + QG2 THR 18 OK 65 85 100 76 3.9-5.3 3.6/11271=75, ~7462=4 HA ASN 54 - QG2 THR 18 far 0 76 0 - 6.7-15.0 Violated in 0 structures by 0.00 A. Peak 10858 from aliabs.peaks (7.07, 1.18, 21.56 ppm; 6.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 10859 from aliabs.peaks (7.07, 4.32, 60.91 ppm; 6.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 10860 from aliabs.peaks (7.05, 4.86, 55.44 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 10861 from aliabs.peaks (4.36, 4.86, 55.44 ppm; 4.31 A): 0 out of 1 assignment used, quality = 0.00: HA ILE 56 - HA TRP 17 far 0 83 0 - 9.1-16.0 Violated in 20 structures by 8.98 A. Peak 10862 from aliabs.peaks (4.27, 4.86, 55.44 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 10863 from aliabs.peaks (1.84, 1.18, 21.56 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 24 - QG2 THR 18 poor 13 65 20 - 3.3-14.3 HB3 GLU 28 - QG2 THR 18 far 0 92 0 - 6.7-19.0 Violated in 17 structures by 4.10 A. Peak 10864 from aliabs.peaks (2.01, 1.18, 21.56 ppm; 5.52 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 63 - QG2 THR 18 far 5 100 5 - 6.0-12.2 HB ILE 56 - QG2 THR 18 far 4 78 5 - 4.9-12.6 QE MET 11 - QG2 THR 18 far 0 93 0 - 7.6-12.0 Violated in 19 structures by 2.72 A. Peak 10865 from aliabs.peaks (2.12, 1.18, 21.56 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLN 25 - QG2 THR 18 far 0 78 0 - 5.7-13.7 HB VAL 53 - QG2 THR 18 far 0 99 0 - 7.2-17.7 Violated in 20 structures by 4.73 A. Peak 10866 from aliabs.peaks (4.52, 1.25, 25.30 ppm; 5.41 A): 2 out of 6 assignments used, quality = 1.00: HA ASP 13 + HG2 LYS 61 OK 98 98 100 100 1.9-5.3 8005/3.0=91, 8006/3.0=87...(16) HA ASP 13 + HG3 LYS 61 OK 94 94 100 100 2.4-5.5 8005/3.0=91, 8006/3.0=87...(16) HA HIS 14 - HG2 LYS 61 far 15 100 15 - 4.6-9.1 HA HIS 14 - HG3 LYS 61 far 5 97 5 - 5.3-10.5 HA PRO 98 - HG3 LYS 61 far 0 52 0 - 9.0-12.1 HA PRO 98 - HG2 LYS 61 far 0 57 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 10867 from aliabs.peaks (4.37, 0.95, 20.53 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: HA ASP 65 + QG2 VAL 63 OK 97 100 100 97 3.5-3.6 3.0/11453=63...(10) HA ILE 56 + QG2 VAL 63 OK 76 81 100 95 4.5-5.0 4.2/9866=60, 3.0/1804=35...(12) HA ASN 96 - QG2 VAL 63 far 0 96 0 - 9.1-10.2 HA ASP 30 - QG2 VAL 63 far 0 71 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10868 from aliabs.peaks (4.06, 4.05, 59.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA LYS 24 + HA LYS 24 OK 99 99 - 100 Peak 10869 from aliabs.peaks (3.05, 4.05, 59.76 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.94: HB2 TYR 27 + HA LYS 24 OK 94 94 100 100 2.2-2.9 2.6/11340=90...(10) HE2 LYS 36 - HA LYS 24 far 0 75 0 - 9.0-12.7 HE3 LYS 36 - HA LYS 24 far 0 72 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 10870 from aliabs.peaks (2.92, 4.05, 59.76 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 10871 from aliabs.peaks (1.90, 4.05, 59.76 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 24 + HA LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LYS 36 - HA LYS 24 far 0 75 0 - 6.9-9.2 HG3 PRO 12 - HA LYS 24 far 0 70 0 - 8.4-23.1 Violated in 0 structures by 0.00 A. Peak 10872 from aliabs.peaks (1.80, 4.05, 59.76 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.86: HB2 LYS 24 + HA LYS 24 OK 86 86 100 100 2.3-2.6 3.0=100 HD3 LYS 36 - HA LYS 24 far 0 72 0 - 8.7-12.5 HG LEU 39 - HA LYS 24 far 0 70 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10873 from aliabs.peaks (1.64, 4.05, 59.76 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.98: HD2 LYS 24 + HA LYS 24 OK 98 98 100 100 2.2-4.1 11312=98, 11362/3.0=84...(8) HB3 LEU 26 - HA LYS 24 far 0 97 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 10874 from aliabs.peaks (1.44, 4.05, 59.76 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HG2 LYS 24 + HA LYS 24 OK 98 98 100 100 2.6-4.1 4.0=98, 3.0/11319=64...(10) Violated in 1 structures by 0.01 A. Peak 10875 from aliabs.peaks (1.32, 4.05, 59.76 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.95: HG3 LYS 24 + HA LYS 24 OK 95 95 100 100 2.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 10876 from aliabs.peaks (4.04, 1.90, 32.61 ppm; 5.32 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.7-3.0 3.0=100 HA GLN 25 + HB3 LYS 24 OK 80 95 100 85 3.8-5.4 ~11373=37, 10889/3.0=28...(8) HA VAL 63 - HB2 GLN 62 far 0 77 0 - 6.1-6.2 HA LEU 26 - HB3 LYS 24 far 0 87 0 - 7.4-8.5 HA GLN 25 - HB2 GLN 62 far 0 94 0 - 8.0-9.7 HA VAL 63 - HB3 LYS 24 far 0 78 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 10877 from aliabs.peaks (4.04, 1.81, 32.61 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.99: * HA LYS 24 + HB2 LYS 24 OK 99 99 100 100 2.3-2.6 3.0=100 HA GLN 25 - HB2 LYS 24 far 0 95 0 - 5.4-5.7 HA LEU 26 - HB2 LYS 24 far 0 87 0 - 8.0-8.6 HA VAL 63 - HB2 MET 11 far 0 50 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 10878 from aliabs.peaks (2.94, 1.90, 32.61 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.82: HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 4.1-5.5 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 53 53 100 100 4.0-4.7 5.1=100 HE2 LYS 61 - HB2 GLN 62 poor 16 82 70 29 5.2-8.8 4.8/1759=18, 8335/8347=9 HE3 LYS 61 - HB2 GLN 62 poor 16 73 80 28 5.2-8.5 4.8/1759=18, 8335/8347=9 HB3 HIS 14 - HB2 GLN 62 far 14 93 15 - 3.4-11.4 HB3 HIS 14 - HB3 LYS 24 far 0 93 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 10879 from aliabs.peaks (2.92, 1.81, 32.61 ppm; 5.22 A): 0 out of 3 assignments used, quality = 0.00: HE2 LYS 61 - HB2 MET 11 poor 18 73 25 - 2.7-8.6 HE3 LYS 61 - HB2 MET 11 poor 13 71 35 54 3.7-8.4 9764/43=44, 8447/3.0=10, ~8447=8 HB3 HIS 14 - HB2 MET 11 far 0 72 0 - 7.6-9.7 Violated in 16 structures by 0.49 A. Peak 10880 from aliabs.peaks (1.79, 1.81, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 0.76: HB2 LYS 24 + HB2 LYS 24 OK 63 63 - 100 HB2 MET 11 + HB2 MET 11 OK 37 37 - 100 Peak 10881 from aliabs.peaks (1.90, 1.81, 32.61 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 24 + HB2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB2 MET 11 far 6 40 15 - 3.7-6.5 HB2 GLN 62 - HB2 MET 11 far 0 73 0 - 6.1-12.2 HG3 PRO 12 - HB2 LYS 24 far 0 65 0 - 7.7-22.0 HB2 LYS 36 - HB2 LYS 24 far 0 81 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 10882 from aliabs.peaks (1.63, 1.81, 32.61 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HB2 LYS 24 OK 100 100 100 100 1.9-3.6 3.7=100 HB3 LEU 26 - HB2 LYS 24 far 0 89 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 10883 from aliabs.peaks (1.44, 1.81, 32.61 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: HG2 LYS 24 + HB2 LYS 24 OK 99 99 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10884 from aliabs.peaks (1.29, 1.81, 32.61 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.92: HG3 LYS 24 + HB2 LYS 24 OK 92 92 100 100 2.5-3.0 3.0=100 HG3 LYS 61 - HB2 MET 11 far 2 37 5 - 4.5-9.3 HG3 LYS 24 - HB2 MET 11 far 0 61 0 - 9.9-22.5 Violated in 0 structures by 0.00 A. Peak 10885 from aliabs.peaks (1.79, 1.90, 32.61 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.73: HB2 LYS 24 + HB3 LYS 24 OK 73 73 100 100 1.8-1.8 1.8=100 HG LEU 72 - HB3 LYS 93 far 0 59 0 - 5.4-6.1 HB2 MET 11 - HB2 GLN 62 far 0 70 0 - 6.1-12.2 HB3 MET 59 - HB2 GLN 62 far 0 93 0 - 6.5-7.2 HB3 LEU 72 - HB3 LYS 93 far 0 49 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 10886 from aliabs.peaks (1.63, 1.90, 32.61 ppm; 4.64 A): 1 out of 8 assignments used, quality = 1.00: HD2 LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.1-3.5 3.7=100 HB2 LEU 97 - HB2 GLN 62 far 0 73 0 - 7.3-8.6 HB2 LEU 97 - HB3 LYS 93 far 0 39 0 - 7.5-8.3 HB3 LEU 26 - HB3 LYS 24 far 0 89 0 - 8.1-8.7 HB3 LEU 64 - HB2 GLN 62 far 0 100 0 - 8.5-9.0 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 9.7-10.2 HD2 LYS 24 - HB2 GLN 62 far 0 100 0 - 9.8-15.4 HG LEU 108 - HB3 LYS 93 far 0 42 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 10887 from aliabs.peaks (1.42, 1.90, 32.61 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.95: HG2 LYS 24 + HB3 LYS 24 OK 83 83 100 100 2.4-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 58 58 100 100 2.6-2.9 2.9=100 HG12 ILE 91 + HB3 LYS 93 OK 31 52 100 59 6.9-7.1 7071/9014=48, ~11056=19 Violated in 0 structures by 0.00 A. Peak 10888 from aliabs.peaks (1.30, 1.90, 32.61 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 104 - HB3 LYS 93 far 0 59 0 - 7.3-7.8 HG LEU 87 - HB3 LYS 93 far 0 59 0 - 8.5-11.4 QB ALA 104 - HB2 GLN 62 far 0 98 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 10889 from aliabs.peaks (4.06, 1.30, 24.16 ppm; 4.05 A increased from 3.81 A): 2 out of 3 assignments used, quality = 0.99: * HA LYS 24 + HG3 LYS 24 OK 97 97 100 100 2.8-3.9 4.0=100 HA GLN 25 + HG3 LYS 24 OK 75 100 95 79 3.3-5.3 10890/1.8=31...(8) HA LEU 26 - HG3 LYS 24 far 0 100 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 10890 from aliabs.peaks (4.06, 1.44, 24.16 ppm; 3.71 A): 2 out of 3 assignments used, quality = 0.98: * HA LYS 24 + HG2 LYS 24 OK 95 97 100 98 2.6-4.1 4.0=78, 10908/3.0=54...(8) HA GLN 25 + HG2 LYS 24 OK 57 100 70 82 3.5-5.8 10889/1.8=28, 11310=28...(12) HA LEU 26 - HG2 LYS 24 far 0 100 0 - 7.1-9.0 Violated in 2 structures by 0.01 A. Peak 10891 from aliabs.peaks (2.92, 1.30, 24.16 ppm; 3.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 10892 from aliabs.peaks (2.92, 1.44, 24.16 ppm; 3.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 10893 from aliabs.peaks (2.46, 1.44, 24.16 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 28 + HG2 LYS 24 OK 100 100 100 100 1.9-4.1 8054=96, 10862/1.8=84...(12) HG2 MET 11 - HG2 LYS 24 far 0 87 0 - 8.8-24.6 Violated in 0 structures by 0.00 A. Peak 10894 from aliabs.peaks (2.44, 1.30, 24.16 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.92: HG3 GLU 28 + HG3 LYS 24 OK 92 92 100 100 2.4-4.7 10862=87, 8054/1.8=83...(10) HG2 MET 11 - HG3 LYS 24 far 0 100 0 - 7.2-23.4 Violated in 0 structures by 0.00 A. Peak 10895 from aliabs.peaks (2.21, 1.30, 24.16 ppm; 5.04 A increased from 4.48 A): 3 out of 3 assignments used, quality = 0.93: HB2 GLU 28 + HG3 LYS 24 OK 78 78 100 100 3.1-5.0 3.0/10862=72, ~8054=56...(12) HG2 GLU 28 + HG3 LYS 24 OK 50 90 55 100 4.0-6.4 1.8/10862=86, ~8054=70...(9) HB2 GLN 25 + HG3 LYS 24 OK 35 60 65 89 4.5-7.1 1.8/11373=56...(7) Violated in 0 structures by 0.00 A. Peak 10896 from aliabs.peaks (1.90, 1.30, 24.16 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 12 - HG3 LYS 24 far 0 65 0 - 7.0-21.1 HB2 LYS 36 - HG3 LYS 24 far 0 81 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 10897 from aliabs.peaks (1.79, 1.30, 24.16 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.73: HB2 LYS 24 + HG3 LYS 24 OK 73 73 100 100 2.5-3.0 3.0=100 HB3 ARG 35 - HG3 LYS 24 far 0 73 0 - 9.1-13.1 HB2 MET 11 - HG3 LYS 24 far 0 71 0 - 9.9-22.5 Violated in 0 structures by 0.00 A. Peak 10898 from aliabs.peaks (1.62, 1.30, 24.16 ppm; 2.95 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.7-3.0 3.0=100 HB3 LEU 26 - HG3 LYS 24 far 0 71 0 - 7.9-9.9 Violated in 4 structures by 0.01 A. Peak 10899 from aliabs.peaks (1.44, 1.30, 24.16 ppm; 2.77 A): 1 out of 1 assignment used, quality = 0.99: HG2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 10900 from aliabs.peaks (1.30, 1.30, 24.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HG3 LYS 24 OK 99 99 - 100 Peak 10901 from aliabs.peaks (3.04, 1.44, 24.16 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.77: HB2 TYR 27 + HG2 LYS 24 OK 77 81 100 95 2.8-5.3 11314/4.0=64...(10) HE2 LYS 36 - HG2 LYS 24 far 0 92 0 - 9.0-14.5 Violated in 3 structures by 0.01 A. Peak 10902 from aliabs.peaks (2.21, 1.44, 24.16 ppm; 5.06 A increased from 4.50 A): 3 out of 3 assignments used, quality = 0.97: HG2 GLU 28 + HG2 LYS 24 OK 86 90 95 100 3.3-5.8 1.8/8054=87, ~10862=66...(13) HB2 GLU 28 + HG2 LYS 24 OK 74 78 95 100 2.9-5.7 3.0/8054=73, ~10862=53...(13) HB2 GLN 25 + HG2 LYS 24 OK 21 60 40 89 5.0-7.5 ~11373=48, 2.9/10890=33...(9) Violated in 0 structures by 0.00 A. Peak 10903 from aliabs.peaks (1.89, 1.44, 24.16 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 36 - HG2 LYS 24 far 0 87 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 10904 from aliabs.peaks (1.81, 1.44, 24.16 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 24 + HG2 LYS 24 OK 99 99 100 100 2.2-2.9 3.0=100 HD3 LYS 36 - HG2 LYS 24 far 0 96 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 10905 from aliabs.peaks (1.63, 1.44, 24.16 ppm; 2.98 A increased from 2.80 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 LEU 26 - HG2 LYS 24 far 0 89 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 10906 from aliabs.peaks (1.42, 1.44, 24.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HG2 LYS 24 + HG2 LYS 24 OK 65 65 - 100 Peak 10907 from aliabs.peaks (1.30, 1.44, 24.16 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 10908 from aliabs.peaks (4.06, 1.63, 29.04 ppm; 3.88 A increased from 3.45 A): 1 out of 3 assignments used, quality = 0.97: * HA LYS 24 + HD2 LYS 24 OK 97 97 100 100 2.2-4.1 11319=96, 3.0/11362=74...(8) HA GLN 25 - HD2 LYS 24 poor 20 100 20 - 3.0-6.7 HA LEU 26 - HD2 LYS 24 far 0 100 0 - 7.1-9.6 Violated in 2 structures by 0.02 A. Peak 10909 from aliabs.peaks (2.93, 1.63, 29.04 ppm; 2.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 10910 from aliabs.peaks (1.90, 1.63, 29.04 ppm; 3.34 A increased from 2.97 A): 1 out of 4 assignments used, quality = 0.98: HB3 LYS 24 + HD2 LYS 24 OK 98 100 100 98 2.1-3.5 3.7=74, 3.0/10913=60...(10) HB2 LYS 36 - HD2 LYS 24 far 0 63 0 - 6.4-12.1 HG3 PRO 12 - HD2 LYS 24 far 0 83 0 - 8.7-23.1 HB2 GLN 62 - HD2 LYS 24 far 0 99 0 - 9.8-15.4 Violated in 1 structures by 0.01 A. Peak 10911 from aliabs.peaks (1.70, 1.63, 29.04 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 26 - HD2 LYS 24 far 0 92 0 - 7.6-10.5 HD2 LYS 36 - HD2 LYS 24 far 0 65 0 - 9.5-14.1 Violated in 20 structures by 5.38 A. Peak 10912 from aliabs.peaks (1.61, 1.63, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HD2 LYS 24 + HD2 LYS 24 OK 93 93 - 100 Peak 10913 from aliabs.peaks (1.42, 1.63, 29.04 ppm; 2.91 A increased from 2.74 A): 1 out of 3 assignments used, quality = 0.65: HG2 LYS 24 + HD2 LYS 24 OK 65 65 100 99 2.5-2.9 3.0=96, 3.0/11362=45...(6) HG2 LYS 36 - HD2 LYS 24 far 0 92 0 - 7.8-14.4 HB2 ARG 35 - HD2 LYS 24 far 0 96 0 - 7.9-14.0 Violated in 3 structures by 0.00 A. Peak 10914 from aliabs.peaks (1.30, 1.63, 29.04 ppm; 2.97 A increased from 2.79 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 3 structures by 0.00 A. Peak 10915 from aliabs.peaks (4.00, 2.97, 38.91 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.62: HB2 SER 103 + HB2 PHE 106 OK 62 62 100 100 2.1-3.9 10148=70, 10147/1.8=69...(15) HB THR 107 - HB2 PHE 106 far 0 38 0 - 5.1-6.5 HA LEU 69 - HB3 PHE 67 far 0 32 0 - 7.5-7.7 HA GLU 37 - HB3 TYR 27 far 0 73 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 10916 from aliabs.peaks (1.22, 0.65, 25.42 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.92: QG2 THR 107 + QD2 LEU 64 OK 92 100 100 92 2.8-3.7 9254/8372=32...(15) HB3 LEU 108 - QD2 LEU 64 far 0 76 0 - 5.0-5.7 QD1 LEU 26 - QD2 LEU 64 far 0 87 0 - 5.2-5.8 HG13 ILE 56 - QD2 LEU 64 far 0 92 0 - 5.5-6.7 HG12 ILE 56 - QD2 LEU 64 far 0 63 0 - 5.5-7.7 HG12 ILE 58 - QD2 LEU 64 far 0 71 0 - 6.9-7.5 HG12 ILE 101 - QD2 LEU 64 far 0 90 0 - 7.5-8.6 Violated in 3 structures by 0.03 A. Peak 10917 from aliabs.peaks (0.65, 1.18, 23.77 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 64 + QD1 LEU 69 OK 99 99 100 99 3.2-3.5 11015/2.1=85...(17) QD1 ILE 56 + QD1 LEU 26 OK 57 58 100 99 1.8-2.1 10911/2.1=78...(28) QD2 LEU 64 - QD1 LEU 26 far 0 56 0 - 5.2-5.8 HB3 LEU 116 - QD1 LEU 69 far 0 71 0 - 6.6-7.4 QD2 LEU 79 - QD1 LEU 69 far 0 97 0 - 6.9-7.3 QD1 ILE 56 - QD1 LEU 69 far 0 100 0 - 6.9-8.7 HB3 LEU 116 - QD1 LEU 26 far 0 34 0 - 7.7-8.8 QD1 LEU 126 - QD1 LEU 69 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10918 from aliabs.peaks (0.64, 1.90, 41.39 ppm; 5.20 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 64 + HB3 LEU 69 OK 87 87 100 100 4.7-4.9 8478/3.2=93...(14) QD2 LEU 79 - HB3 LEU 69 far 0 100 0 - 6.6-7.1 QD1 ILE 56 - HB3 LEU 69 far 0 95 0 - 7.7-10.2 QD1 LEU 126 - HB3 LEU 69 far 0 96 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 10919 from aliabs.peaks (0.64, 4.01, 58.18 ppm; 6.03 A): 2 out of 9 assignments used, quality = 0.96: QD2 LEU 64 + HA LEU 69 OK 92 92 100 100 5.8-6.0 8478/3.9=97...(8) QD2 LEU 79 + HA LYS 114 OK 53 68 95 83 5.7-6.7 9323/3699=34...(7) QD2 LEU 64 - HA LYS 114 far 0 57 0 - 7.9-8.7 QD1 LEU 126 - HA GLU 122 far 0 95 0 - 8.1-9.0 QD2 LEU 79 - HA LEU 69 far 0 100 0 - 8.1-8.6 QD1 LEU 126 - HA LEU 69 far 0 98 0 - 8.6-8.9 QD1 ILE 56 - HA LEU 69 far 0 97 0 - 9.1-11.2 QD1 ILE 56 - HA LYS 114 far 0 63 0 - 9.1-12.3 QD2 LEU 79 - HA GLU 122 far 0 98 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10920 from aliabs.peaks (2.70, 0.55, 22.76 ppm; 4.49 A): 3 out of 6 assignments used, quality = 0.99: HB3 TYR 115 + QD1 LEU 42 OK 88 95 95 98 3.8-5.2 9377/8143=67...(13) HB3 MET 46 + QD1 LEU 42 OK 79 81 100 98 3.1-4.7 3.0/8151=61, 4.2/8147=57...(12) HB3 TYR 70 + QD1 LEU 42 OK 47 71 100 66 4.4-5.0 ~8152=27, ~8152=19...(9) HB3 GLU 120 - QD1 LEU 42 far 0 78 0 - 6.0-7.7 HB2 PHE 43 - QD1 LEU 42 far 0 89 0 - 6.0-6.5 HB3 CYS 121 - QD1 LEU 42 far 0 99 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 10922 from aliabs.peaks (0.95, 4.39, 53.18 ppm; 5.76 A increased from 5.42 A): 3 out of 10 assignments used, quality = 0.93: QD2 LEU 29 + HA ASP 30 OK 68 68 100 100 5.6-5.9 6134/3.0=59, ~6131=59...(16) QD1 LEU 29 + HA ASP 30 OK 60 60 100 100 5.9-6.0 ~6134=63, ~6131=60...(15) HG3 ARG 35 + HA ASP 30 OK 45 93 70 69 5.3-7.8 6135/3.0=34, ~593=24...(5) QD2 LEU 29 - HA ASN 96 far 0 33 0 - 7.5-8.0 QG2 ILE 91 - HA ASN 96 far 0 58 0 - 8.6-8.8 QD1 LEU 29 - HA ASN 96 far 0 28 0 - 8.7-9.3 QG1 VAL 63 - HA ASN 96 far 0 45 0 - 8.9-10.2 QG2 VAL 63 - HA ASN 96 far 0 57 0 - 9.1-10.2 QG2 VAL 63 - HA ASP 30 far 0 100 0 - 9.5-10.0 QG1 VAL 63 - HA ASP 30 far 0 87 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 10925 from aliabs.peaks (4.67, 4.47, 44.43 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.76: HA ASP 32 + HA3 GLY 31 OK 76 76 100 100 4.5-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 10926 from aliabs.peaks (3.54, 4.72, 56.39 ppm; 6.62 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 52 + HA THR 51 OK 100 100 100 100 2.2-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 10928 from aliabs.peaks (2.73, 4.10, 62.20 ppm; 4.91 A increased from 4.62 A): 2 out of 3 assignments used, quality = 0.62: HB3 PHE 43 + HA PRO 52 OK 40 92 100 44 4.4-4.9 8244/3.6=33...(5) HB3 MET 46 + HA PRO 52 OK 37 99 45 83 4.6-5.8 ~10715=40, 3.0/10456=40...(6) HB2 ASN 54 - HA PRO 52 far 0 93 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 10929 from aliabs.peaks (3.96, 3.60, 57.58 ppm; 6.09 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 60 + HA LYS 61 OK 100 100 100 100 4.8-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 10930 from aliabs.peaks (3.96, 2.08, 30.20 ppm; 6.48 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 60 + HB3 LYS 61 OK 100 100 100 100 4.2-4.7 1644/3.8=98, ~8312=70...(13) HA3 GLY 143 + HB3 GLU 142 OK 61 61 100 100 3.8-5.6 9754/3.0=93, 3.0/7867=92...(9) HD3 PRO 129 - HB2 GLU 131 far 0 94 0 - 7.1-7.6 HA LYS 86 - HB3 GLU 142 far 0 60 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10931 from aliabs.peaks (4.56, 2.26, 33.54 ppm; 5.09 A): 3 out of 8 assignments used, quality = 0.87: HA MET 59 + HG2 GLN 62 OK 62 99 100 62 5.3-5.6 10411/9852=24...(6) HA LEU 97 + HG2 GLN 62 OK 42 100 100 42 3.8-5.0 9172/10131=22...(3) HA LEU 97 + HG3 GLN 62 OK 41 100 100 41 3.9-5.4 9172/10131=21...(3) HA MET 59 - HG3 GLN 62 far 5 99 5 - 5.7-6.7 HA TYR 115 - HB3 MET 113 far 0 32 0 - 7.0-8.4 HA PRO 98 - HG3 GLN 62 far 0 96 0 - 7.1-9.2 HA PRO 98 - HG2 GLN 62 far 0 96 0 - 7.2-8.3 HA ASN 130 - HB3 MET 113 far 0 55 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 10932 from aliabs.peaks (2.76, 0.93, 21.61 ppm; 4.92 A): 2 out of 11 assignments used, quality = 0.71: HB3 PHE 43 + QG1 VAL 53 OK 50 50 100 99 3.2-4.4 ~10633=61, 4.5/11220=57...(14) HB2 ASN 54 + QG1 VAL 53 OK 42 49 95 91 4.8-5.7 1.8/10933=78...(4) HB3 ASP 16 - QG1 VAL 63 poor 18 92 20 - 3.4-11.1 HB3 ASP 16 - QG1 VAL 53 far 0 48 0 - 6.4-14.8 HE2 LYS 114 - QG1 VAL 53 far 0 57 0 - 6.6-8.0 HB2 ASN 96 - QG1 VAL 63 far 0 93 0 - 6.7-8.8 HG3 GLN 111 - QG1 VAL 53 far 0 32 0 - 7.3-9.7 HB3 TYR 119 - QG1 VAL 53 far 0 37 0 - 8.9-9.8 HB3 ASP 40 - QG1 VAL 53 far 0 57 0 - 8.9-9.6 HG3 GLN 111 - QG1 VAL 63 far 0 68 0 - 9.2-10.9 HB2 ASP 41 - QG1 VAL 53 far 0 49 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10933 from aliabs.peaks (2.87, 0.93, 21.61 ppm; 5.01 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.28: HB3 ASN 54 + QG1 VAL 53 OK 28 37 100 75 4.5-4.9 4.5/10618=56...(3) Violated in 0 structures by 0.00 A. Peak 10934 from aliabs.peaks (3.02, 0.93, 21.61 ppm; 6.77 A): 1 out of 5 assignments used, quality = 0.77: HB3 ASP 65 + QG1 VAL 63 OK 77 78 100 98 6.5-7.2 ~11306=73, 4.0/11454=67...(7) HB2 PHE 67 - QG1 VAL 53 far 0 56 0 - 8.8-9.4 HB2 HIS 10 - QG1 VAL 63 far 0 73 0 - 9.3-17.7 HB2 PHE 67 - QG1 VAL 63 far 0 99 0 - 9.3-10.0 HB3 ASP 65 - QG1 VAL 53 far 0 38 0 - 9.4-10.5 Violated in 13 structures by 0.06 A. Peak 10935 from aliabs.peaks (3.11, 0.93, 21.61 ppm; 6.80 A increased from 5.90 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 96 - QG1 VAL 63 lone 2 100 85 2 6.4-7.7 Violated in 12 structures by 0.21 A. Peak 10936 from aliabs.peaks (3.35, 0.93, 21.61 ppm; 5.51 A): 2 out of 4 assignments used, quality = 0.65: HD2 PRO 57 + QG1 VAL 53 OK 46 48 100 95 4.3-4.9 3.8/9876=79...(13) HD3 PRO 57 + QG1 VAL 53 OK 36 38 100 93 4.0-4.7 3.8/9876=79...(13) HD2 PRO 57 - QG1 VAL 63 far 0 92 0 - 6.5-6.7 HD3 PRO 57 - QG1 VAL 63 far 0 78 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 10937 from aliabs.peaks (2.48, 0.93, 21.61 ppm; 4.85 A): 0 out of 4 assignments used, quality = 0.00: HB2 ASP 65 - QG1 VAL 63 far 0 100 0 - 5.8-7.4 HB2 ASP 13 - QG1 VAL 63 far 0 68 0 - 7.2-10.4 HG3 GLU 28 - QG1 VAL 63 far 0 78 0 - 7.5-8.6 HB2 ASP 65 - QG1 VAL 53 far 0 58 0 - 9.7-10.7 Violated in 20 structures by 1.58 A. Peak 10938 from aliabs.peaks (4.25, 3.52, 44.28 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.59: HA3 GLY 78 + HA2 GLY 77 OK 59 68 100 87 4.8-4.9 ~6834=52, ~6836=51...(5) Violated in 0 structures by 0.00 A. Peak 10939 from aliabs.peaks (8.30, 3.08, 43.05 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 10940 from aliabs.peaks (7.07, 0.70, 22.14 ppm; 5.37 A increased from 4.78 A): 1 out of 3 assignments used, quality = 0.96: QE PHE 67 + QD2 LEU 39 OK 96 97 100 99 5.1-5.5 4.4/8118=66, 5.6/8128=52...(11) QD TYR 70 - QD2 LEU 39 poor 20 93 75 29 4.5-6.1 2.6/8119=12, ~846=8...(4) QD TYR 70 - QD2 LEU 87 far 0 63 0 - 9.2-12.4 Violated in 3 structures by 0.01 A. Peak 10941 from aliabs.peaks (6.86, 0.70, 22.14 ppm; 6.39 A): 2 out of 3 assignments used, quality = 0.82: QD PHE 67 + QD2 LEU 39 OK 76 76 100 100 3.2-3.6 2.6/8118=99, 4.3/6652=93...(19) HZ2 TRP 88 + QD2 LEU 87 OK 26 48 75 72 5.8-9.4 8828/10055=52...(5) HZ PHE 23 - QD2 LEU 39 far 0 97 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 10942 from aliabs.peaks (2.43, 4.28, 54.31 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 68 + HA LEU 95 OK 100 100 100 100 3.4-4.0 9076/3124=79...(16) HG3 GLU 131 - HA ALA 135 far 0 45 0 - 6.9-7.8 HG3 GLN 133 - HA ALA 135 far 0 71 0 - 7.2-8.6 HB ILE 91 - HA LEU 95 far 0 71 0 - 8.0-8.2 HG2 GLN 133 - HA ALA 135 far 0 72 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 10943 from aliabs.peaks (7.51, 0.80, 22.65 ppm; 5.55 A): 4 out of 6 assignments used, quality = 1.00: H TYR 70 + QD2 LEU 95 OK 98 98 100 100 4.9-5.1 6703/8466=94...(14) H TYR 70 + QG2 THR 74 OK 84 87 100 96 5.0-5.3 2.9/8480=90, 4.4/9933=31...(7) HD1 TRP 88 + QD1 LEU 79 OK 75 76 100 99 5.7-6.1 5.0/8720=77, 2.6/9932=72...(10) H TYR 70 + QD2 LEU 72 OK 73 75 100 97 5.7-6.1 8483/8516=76...(8) H TYR 70 - QD1 LEU 79 far 0 100 0 - 7.0-7.7 HD1 TRP 88 - QD2 LEU 95 far 0 72 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10944 from aliabs.peaks (7.64, 0.80, 22.65 ppm; 5.49 A): 3 out of 7 assignments used, quality = 1.00: H VAL 82 + QD1 LEU 79 OK 100 100 100 100 4.5-4.7 2485/9941=80...(10) H LEU 66 + QD2 LEU 95 OK 98 98 100 100 5.2-5.5 4.4/9931=74, 4.6/8730=71...(8) H LEU 97 + QD2 LEU 95 OK 74 74 100 100 4.7-4.9 7135/7128=69, 11419=68...(11) H VAL 82 - QG2 THR 74 far 0 87 0 - 7.0-7.1 H LEU 97 - QD2 LEU 72 far 0 52 0 - 7.1-7.5 H LEU 66 - QD2 LEU 72 far 0 75 0 - 8.4-8.8 H VAL 82 - QD2 LEU 72 far 0 75 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 10945 from aliabs.peaks (3.65, 1.60, 41.43 ppm; 6.29 A): 1 out of 3 assignments used, quality = 0.97: HA THR 92 + HB2 LEU 97 OK 97 97 100 100 4.5-4.6 3.2/10128=99...(37) HA ILE 83 - HB2 LEU 79 far 0 53 0 - 8.2-8.6 HA2 GLY 94 - HB2 LEU 97 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10946 from aliabs.peaks (3.66, 1.26, 41.43 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 97 OK 100 100 100 100 3.0-3.4 10081/1.8=94...(38) HA2 GLY 94 - HB3 LEU 97 far 0 97 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 10947 from aliabs.peaks (4.25, 1.68, 26.52 ppm; 5.26 A): 3 out of 5 assignments used, quality = 1.00: HB THR 92 + HG LEU 97 OK 100 100 100 100 2.4-3.0 9113/2.1=100...(39) HA LEU 95 + HG LEU 97 OK 76 76 100 100 5.0-5.4 3.0/10140=69, ~10137=56...(18) HA LYS 93 + HG LEU 97 OK 58 60 100 96 4.9-5.5 ~9034=46, 4.8/9016=38...(12) HB THR 99 - HG LEU 97 far 0 90 0 - 6.2-8.2 HA LEU 95 - HG LEU 26 far 0 62 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 10948 from aliabs.peaks (4.26, 0.85, 22.49 ppm; 4.16 A): 2 out of 7 assignments used, quality = 1.00: HB THR 92 + QD2 LEU 97 OK 99 99 100 100 3.8-4.1 9113/2.1=84, 9021/3.1=57...(38) HA LEU 95 + QD2 LEU 97 OK 88 89 100 100 4.2-4.7 3.0/10137=56...(21) HA LEU 95 - QD1 LEU 64 far 0 54 0 - 4.9-5.4 HB THR 92 - QD1 LEU 64 far 0 65 0 - 5.9-6.3 HB THR 99 - QD2 LEU 97 far 0 97 0 - 6.5-8.1 HB THR 99 - QD1 LEU 64 far 0 63 0 - 9.3-10.5 HB THR 102 - QD2 LEU 97 far 0 71 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10949 from aliabs.peaks (0.35, 2.95, 41.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 42 + HB2 TYR 115 OK 100 100 100 100 2.7-3.4 11599=99, 9392/10290=94...(11) Violated in 0 structures by 0.00 A. Peak 10950 from aliabs.peaks (0.54, 0.71, 22.08 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 42 - QD2 LEU 39 far 0 64 0 - 4.3-4.6 QD1 ILE 58 - QD2 LEU 39 far 0 70 0 - 8.3-9.1 Violated in 20 structures by 0.84 A. Peak 10951 from aliabs.peaks (0.30, 0.70, 22.14 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10952 from aliabs.peaks (1.68, 2.48, 38.87 ppm; 6.72 A): 3 out of 8 assignments used, quality = 1.00: HB2 MET 68 + HB2 ASP 65 OK 99 99 100 100 3.4-5.3 1.8/11481=99, 11529=98...(12) HB2 LEU 95 + HB2 ASP 65 OK 95 95 100 100 1.8-3.5 3.1/8382=99, ~8730=88...(16) HB3 LEU 95 + HB2 ASP 65 OK 73 73 100 100 3.5-5.1 3.1/8382=99, ~8730=88...(11) HG LEU 26 - HB2 ASP 65 far 14 97 15 - 6.4-8.4 HG LEU 97 - HB2 ASP 65 lone 9 100 95 9 5.7-7.6 9893/11446=6 HB VAL 71 - HB2 ASP 65 lone 8 95 85 10 7.0-8.8 8262/11446=8 HD2 LYS 93 - HB2 ASP 65 far 0 63 0 - 9.6-13.7 HB2 PRO 57 - HB2 ASP 65 far 0 81 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10954 from aliabs.peaks (1.69, 3.04, 38.87 ppm; 6.80 A): 7 out of 12 assignments used, quality = 1.00: HB3 LEU 95 + HB3 ASP 65 OK 92 92 100 100 3.3-5.1 3.1/8384=98, ~8382=87...(8) HB2 MET 68 + HB3 ASP 65 OK 90 90 100 100 3.5-4.8 1.8/11480=100, ~11481=95...(13) HG LEU 26 + HB3 ASP 65 OK 85 100 85 100 6.5-8.0 ~10901=88, ~10553=86...(18) HB2 LEU 95 + HB3 ASP 65 OK 78 78 100 100 1.6-3.5 3.1/8384=98, ~8382=87...(14) HG LEU 26 + HB2 TYR 27 OK 52 61 95 89 6.6-7.7 ~8044=37, 259/3.9=31...(9) HB2 MET 68 + HB2 PHE 67 OK 33 33 100 100 7.2-7.3 ~8417=81, ~8415=75...(9) HB VAL 71 + HB2 PHE 67 OK 27 27 100 100 7.0-7.4 ~8524=93, ~8524=93...(6) HB VAL 71 - HB3 ASP 65 far 12 78 15 - 7.0-7.8 HG LEU 26 - HB2 PHE 67 far 4 41 10 - 7.4-7.9 HG LEU 97 - HB3 ASP 65 lone 3 100 40 7 5.3-7.7 10952/1.8=3, 264/10564=2 HB2 LEU 95 - HB2 PHE 67 far 0 27 0 - 8.1-8.8 HB3 LEU 95 - HB2 PHE 67 far 0 34 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10955 from aliabs.peaks (4.01, 4.43, 57.91 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 63 + HA ILE 58 OK 99 99 100 100 1.8-2.0 8364=96, 8284/1586=52...(17) HB THR 107 - HA ILE 58 far 0 93 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 10956 from aliabs.peaks (1.71, 4.02, 62.82 ppm; 4.90 A increased from 4.62 A): 1 out of 10 assignments used, quality = 0.76: HB ILE 58 + HA VAL 63 OK 76 76 100 100 4.5-4.7 2.1/8281=91, 3.2/8284=89...(30) HG LEU 26 - HA VAL 63 far 0 85 0 - 6.0-6.8 HB3 ARG 109 - HB2 SER 103 far 0 59 0 - 7.4-8.4 HB3 LEU 95 - HA VAL 63 far 0 99 0 - 7.9-8.8 HG3 ARG 89 - HB3 SER 100 far 0 78 0 - 8.1-11.3 HG LEU 97 - HA VAL 63 far 0 71 0 - 8.3-9.6 HD2 LYS 93 - HB3 SER 100 far 0 92 0 - 9.0-11.2 HB3 ARG 144 - HB2 SER 103 far 0 47 0 - 9.5-19.1 HG LEU 97 - HB3 SER 100 far 0 59 0 - 9.6-11.8 HG3 ARG 89 - HB2 SER 103 far 0 55 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 10959 from aliabs.peaks (7.15, 3.29, 30.04 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10960 from aliabs.peaks (0.66, 1.69, 26.80 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 56 + HG LEU 26 OK 97 97 100 100 1.8-3.0 10595/2.1=96...(31) QD2 LEU 64 + HG LEU 97 OK 72 88 100 81 5.7-6.7 ~1822=23, ~1822=17...(14) QD2 LEU 66 + HG LEU 26 OK 60 60 100 100 3.6-5.3 ~11466=96, ~11467=95...(18) QD2 LEU 64 - HG LEU 26 lone 11 100 95 11 6.9-7.5 1842/3215=9 QD2 LEU 66 - HG LEU 97 far 0 48 0 - 7.6-10.7 QD1 ILE 56 - HG LEU 97 far 0 84 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 10961 from aliabs.peaks (1.56, 1.08, 26.57 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.86: HB2 LEU 66 + QD2 LEU 26 OK 86 87 100 100 3.1-3.6 2.9/11466=60...(20) HB2 LEU 29 - QD2 LEU 26 far 9 60 15 - 4.4-4.8 HG2 ARG 55 - QD2 LEU 26 far 0 100 0 - 9.2-10.9 HG3 LYS 36 - QD2 LEU 26 far 0 83 0 - 9.3-10.7 HG3 ARG 55 - QD2 LEU 26 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 10962 from aliabs.peaks (6.71, 1.08, 26.57 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.99: HZ PHE 43 + QD2 LEU 26 OK 99 100 100 100 3.9-4.3 8260/10595=83...(9) QE TYR 27 - QD2 LEU 26 far 0 65 0 - 6.1-8.2 HZ3 TRP 17 - QD2 LEU 26 far 0 92 0 - 7.7-18.0 Violated in 0 structures by 0.00 A. Peak 10963 from aliabs.peaks (0.91, 4.01, 58.18 ppm; 3.70 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 108 - HA LEU 69 far 0 76 0 - 5.2-5.6 QD1 LEU 97 - HA LEU 69 far 0 97 0 - 5.8-6.5 HB2 LEU 64 - HA LEU 69 far 0 95 0 - 7.4-8.3 QD2 LEU 29 - HA LEU 69 far 0 87 0 - 7.9-8.2 QG2 ILE 56 - HA LEU 69 far 0 90 0 - 8.8-9.9 QG2 ILE 136 - HA LYS 114 far 0 61 0 - 8.9-10.7 QD1 ILE 101 - HA LEU 69 far 0 96 0 - 9.2-9.6 QG2 VAL 80 - HA LYS 114 far 0 68 0 - 9.7-10.9 QG2 ILE 56 - HA LYS 114 far 0 55 0 - 9.7-10.8 Violated in 20 structures by 1.19 A. Peak 10964 from aliabs.peaks (1.00, 1.54, 18.21 ppm; 3.99 A increased from 3.36 A): 1 out of 2 assignments used, quality = 0.99: HG12 ILE 136 + QB ALA 135 OK 99 99 100 100 3.6-3.8 2.1/9689=83...(14) QD2 LEU 69 - QB ALA 135 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10965 from aliabs.peaks (0.02, 0.98, 25.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 39 + QD1 LEU 29 OK 93 93 100 100 1.7-1.9 11064/2.1=90...(29) Violated in 0 structures by 0.00 A. Peak 10967 from aliabs.peaks (2.10, 1.51, 25.32 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 33 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 6159/6166=77...(20) HG3 PRO 33 + HG2 LYS 34 OK 99 99 100 100 4.0-4.6 ~10968=60, ~10995=54...(20) HA ARG 35 - HG2 LYS 34 far 0 68 0 - 5.8-6.1 HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 10968 from aliabs.peaks (2.07, 1.63, 25.32 ppm; 4.39 A): 1 out of 7 assignments used, quality = 0.65: HG2 PRO 33 + HG3 LYS 34 OK 65 65 100 100 3.5-4.6 6160/6167=68, 10996=45...(23) HD2 ARG 49 - HG3 LYS 48 far 4 75 5 - 4.9-8.7 HG3 PRO 33 - HG3 LYS 34 far 0 90 0 - 5.1-6.1 HA ARG 35 - HG3 LYS 34 far 0 100 0 - 5.5-5.8 HB2 PRO 52 - HG3 LYS 48 far 0 64 0 - 7.1-9.1 HG2 GLU 122 - HG3 LYS 48 far 0 58 0 - 8.3-12.6 HB3 LYS 36 - HG3 LYS 34 far 0 60 0 - 9.2-10.1 Violated in 2 structures by 0.01 A. Peak 10969 from aliabs.peaks (2.70, 2.07, 58.34 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 32 + HA ARG 35 OK 99 99 100 100 4.6-5.4 10796/2.8=89...(11) HB3 TYR 70 - HA ARG 35 far 0 63 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 10970 from aliabs.peaks (3.80, 1.87, 32.12 ppm; 4.82 A increased from 4.28 A): 1 out of 5 assignments used, quality = 0.93: HA TYR 27 + HB2 LYS 36 OK 93 96 100 97 3.0-4.8 10971/1.8=74...(11) HA GLN 47 - HB3 LYS 48 far 0 93 0 - 5.6-5.8 HA GLN 47 - HB2 LYS 48 far 0 88 0 - 6.5-6.6 HA3 GLY 50 - HB2 LYS 48 far 0 60 0 - 6.6-7.2 HA3 GLY 50 - HB3 LYS 48 far 0 64 0 - 6.8-7.5 Violated in 1 structures by 0.00 A. Peak 10971 from aliabs.peaks (3.79, 2.10, 32.12 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 27 + HB3 LYS 36 OK 98 99 100 99 3.4-5.0 10970/1.8=84...(23) HA2 GLY 125 - HB2 PRO 129 far 0 54 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 10972 from aliabs.peaks (1.19, 2.26, 36.00 ppm; 5.33 A increased from 5.01 A): 1 out of 10 assignments used, quality = 0.68: HG2 LYS 76 + HG3 GLU 90 OK 68 83 100 82 3.8-5.5 3.9/10210=28...(8) HB2 LEU 72 - HG3 GLU 90 far 5 100 5 - 4.7-6.5 HB2 LEU 72 - HG2 GLU 90 far 4 73 5 - 3.7-7.2 HG2 LYS 76 - HG2 GLU 90 far 3 54 5 - 4.1-6.8 QG2 THR 92 - HG2 GLU 90 far 0 39 0 - 6.2-6.9 QD1 LEU 69 - HG2 GLU 90 far 0 71 0 - 6.3-8.7 QG2 THR 92 - HG3 GLU 90 far 0 63 0 - 7.4-7.8 QD1 LEU 69 - HG3 GLU 90 far 0 99 0 - 7.7-8.8 HB3 LEU 108 - HG2 GLU 90 far 0 71 0 - 8.5-10.4 HB3 LEU 108 - HG3 GLU 90 far 0 99 0 - 10.0-10.6 Violated in 3 structures by 0.01 A. Peak 10973 from aliabs.peaks (1.61, 2.26, 36.00 ppm; 3.99 A increased from 3.75 A): 1 out of 6 assignments used, quality = 0.97: HB2 LEU 87 + HG3 GLU 90 OK 97 99 100 98 3.6-4.0 3.1/9807=31, 3.2/9807=30...(27) HB2 LEU 87 - HG2 GLU 90 far 11 71 15 - 3.9-5.5 HG2 ARG 141 - HG3 GLU 142 far 2 43 5 - 4.1-7.7 HG3 ARG 144 - HG3 GLU 142 far 0 45 0 - 4.7-11.4 HG2 ARG 144 - HG3 GLU 142 far 0 40 0 - 6.1-10.1 HG LEU 108 - HG2 GLU 90 far 0 71 0 - 9.5-10.9 Violated in 3 structures by 0.00 A. Peak 10974 from aliabs.peaks (3.84, 1.38, 40.66 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.76: HA LYS 36 + HB3 LEU 39 OK 76 76 100 100 3.2-5.1 9790/3.2=89, 6253/3.3=74...(19) HA LEU 66 - HB3 LEU 39 poor 20 100 20 - 7.1-8.5 HA MET 68 - HB3 LEU 39 far 0 76 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10975 from aliabs.peaks (3.08, 1.77, 26.52 ppm; 6.80 A): 0 out of 8 assignments used, quality = 0.00: HB3 ASP 30 - HG LEU 39 far 0 93 0 - 7.4-8.6 HB3 TRP 88 - HG LEU 95 far 0 61 0 - 7.9-9.8 HB2 TYR 27 - HG LEU 39 far 0 68 0 - 8.0-8.9 HB3 TRP 88 - HG LEU 72 far 0 53 0 - 8.5-10.0 HA ALA 105 - HG LEU 95 far 0 50 0 - 8.8-9.3 HB3 ASP 30 - HG LEU 95 far 0 59 0 - 9.1-9.9 HE3 LYS 34 - HG LEU 39 far 0 65 0 - 9.5-11.9 HB3 ASP 30 - HG LEU 72 far 0 51 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10976 from aliabs.peaks (1.55, 0.03, 26.33 ppm; 6.37 A): 1 out of 2 assignments used, quality = 0.93: HB2 LEU 29 + QD1 LEU 39 OK 93 93 100 100 3.4-4.7 3.2/11064=94...(11) HG3 PRO 57 - QD1 LEU 39 far 0 60 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 10977 from aliabs.peaks (1.42, 0.03, 26.33 ppm; 5.59 A): 1 out of 4 assignments used, quality = 0.93: HB2 ARG 35 + QD1 LEU 39 OK 93 93 100 100 3.6-5.0 2.9/8111=85, 3.0/8100=70...(37) HG2 LYS 36 - QD1 LEU 39 far 0 89 0 - 6.2-7.4 HG LEU 116 - QD1 LEU 39 far 0 90 0 - 7.3-8.4 HG2 LYS 24 - QD1 LEU 39 far 0 71 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 10978 from aliabs.peaks (1.54, 0.70, 22.14 ppm; 4.20 A): 3 out of 11 assignments used, quality = 0.94: HG3 LYS 76 + QD2 LEU 87 OK 72 72 100 100 2.3-4.2 3.0/8897=44, ~8665=44...(37) HG3 LYS 85 + QD2 LEU 87 OK 69 69 100 100 3.2-3.7 10041/2.1=40, ~10048=38...(55) HD2 LYS 85 + QD2 LEU 87 OK 32 38 85 99 3.8-5.0 ~10048=28, 5.2/8904=27...(33) HD2 LYS 76 - QD2 LEU 87 far 7 71 10 - 4.5-5.4 HB2 LEU 29 - QD2 LEU 39 far 0 100 0 - 5.1-5.8 QB ALA 135 - QD2 LEU 87 far 0 73 0 - 6.5-8.2 HG2 ARG 109 - QD2 LEU 87 far 0 46 0 - 6.7-10.7 HG3 PRO 57 - QD2 LEU 39 far 0 85 0 - 7.8-8.4 HB3 LEU 79 - QD2 LEU 87 far 0 67 0 - 8.0-11.1 HB2 LYS 123 - QD2 LEU 39 far 0 73 0 - 9.2-10.9 HG2 LYS 93 - QD2 LEU 87 far 0 73 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 10979 from aliabs.peaks (1.30, 0.41, 25.33 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 79 + QD2 LEU 132 OK 100 100 100 100 2.8-3.7 2.1/8738=85, 3.0/9599=53...(25) HG12 ILE 83 - QD2 LEU 132 far 0 87 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 10980 from aliabs.peaks (4.21, 3.21, 34.70 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 43 + HG3 MET 46 OK 97 97 100 100 1.9-2.3 9187/1.8=99, 971/3.0=93...(16) HA PHE 45 + HG3 MET 46 OK 97 97 100 100 5.1-5.7 3.1/8172=96, 3.6/9795=92...(11) Violated in 0 structures by 0.00 A. Peak 10981 from aliabs.peaks (4.09, 2.36, 28.08 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: HA PRO 52 + HB2 GLN 47 OK 95 95 100 100 2.6-3.0 2.3/10678=99...(13) HA VAL 53 + HB2 GLN 47 OK 26 97 100 26 6.5-7.2 10626/4.0=20...(3) Violated in 0 structures by 0.00 A. Peak 10982 from aliabs.peaks (4.16, 2.95, 41.80 ppm; 5.06 A increased from 4.26 A): 3 out of 9 assignments used, quality = 0.96: HB3 SER 44 + HE2 LYS 48 OK 94 100 100 94 3.5-5.1 11499=78, ~10461=27...(9) HB2 SER 44 + HE2 LYS 48 OK 27 100 30 89 4.5-6.3 1.8/11499=63, ~10461=27...(8) HA LYS 76 + HE3 LYS 85 OK 22 97 30 74 3.9-8.4 8652/10052=27, ~2600=11...(17) HB3 SER 44 - HE3 LYS 48 poor 20 99 20 - 4.4-6.6 HA LYS 76 - HE2 LYS 85 far 15 100 15 - 5.2-7.5 HB2 SER 44 - HE3 LYS 48 far 0 99 0 - 5.8-7.9 HA TRP 88 - HE3 LYS 85 far 0 58 0 - 8.0-11.6 HA TRP 88 - HE2 LYS 85 far 0 62 0 - 8.4-11.9 HA LEU 126 - HE3 LYS 85 far 0 93 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 10983 from aliabs.peaks (2.14, 3.08, 44.13 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 118 + HD3 ARG 49 OK 99 100 100 99 2.1-4.6 2.3/11511=69...(21) HB VAL 53 - HD3 ARG 49 far 0 92 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 10984 from aliabs.peaks (1.93, 3.08, 44.13 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 118 + HD3 ARG 49 OK 100 100 100 100 3.2-4.7 2.3/10983=87...(27) HB3 GLU 122 - HD3 ARG 49 far 0 85 0 - 6.4-8.0 HG2 PRO 52 - HD3 ARG 49 far 0 100 0 - 9.2-11.1 HB3 PRO 52 - HD3 ARG 49 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 10985 from aliabs.peaks (2.15, 0.97, 18.95 ppm; 6.75 A): 2 out of 3 assignments used, quality = 0.99: HG3 PRO 118 + QG2 THR 51 OK 97 97 100 100 2.7-4.3 10983/8216=82...(9) HB VAL 53 + QG2 THR 51 OK 53 71 95 79 5.5-7.7 10689/10700=58, ~8209=28...(4) HG2 PRO 129 - QG2 THR 51 far 0 81 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 10986 from aliabs.peaks (7.18, 1.80, 27.60 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HG2 PRO 57 OK 100 100 100 100 2.5-3.7 10589/2.3=100, 9352=98...(11) Violated in 0 structures by 0.00 A. Peak 10987 from aliabs.peaks (0.91, 1.91, 35.50 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: QD1 LEU 97 + HB2 MET 59 OK 97 97 100 100 2.5-3.8 9129/4.2=93...(25) QD1 ILE 101 + HB2 MET 59 OK 96 96 100 100 3.0-4.8 10177/4.8=92, ~10140=73...(32) HB2 LEU 64 + HB2 MET 59 OK 95 95 100 100 2.3-4.9 10988/1.8=91...(19) QG2 ILE 101 + HB2 MET 59 OK 93 93 100 100 2.6-5.6 10140/3.0=89...(26) QG2 ILE 56 + HB2 MET 59 OK 22 90 100 25 5.4-7.0 8297/3.9=20, 10608/10154=4 QG1 VAL 63 - HB2 MET 59 poor 16 68 45 54 6.4-8.2 11451/3.9=46...(3) HB2 LEU 108 - HB2 MET 59 poor 15 76 30 68 6.5-8.3 ~10414=26, ~9265=19...(6) QD2 LEU 29 - HB2 MET 59 far 0 87 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 10988 from aliabs.peaks (1.76, 0.92, 42.22 ppm; 4.88 A increased from 4.59 A): 1 out of 4 assignments used, quality = 0.77: HB3 MET 59 + HB2 LEU 64 OK 77 81 100 95 2.4-4.9 4.2/10634=56, ~8374=25...(19) HG LEU 66 - HB2 LEU 64 far 0 100 0 - 5.7-7.9 HG LEU 95 - HB2 LEU 64 far 0 100 0 - 5.9-7.3 HB ILE 58 - HB2 LEU 64 far 0 71 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 10989 from aliabs.peaks (6.96, 1.77, 26.52 ppm; 6.80 A): 5 out of 9 assignments used, quality = 0.99: QD PHE 38 + HG LEU 39 OK 90 90 100 100 2.0-2.3 ~8129=97, 8126/2.1=95...(16) QE PHE 43 + HG LEU 39 OK 65 65 100 100 4.9-5.3 ~8130=93, ~8130=65...(11) QE PHE 43 + HG LEU 66 OK 49 49 100 100 2.0-4.4 8394/2.1=99, 9904/2.1=99...(15) QD PHE 38 + HG LEU 66 OK 29 71 40 100 6.7-7.7 9867/6650=77, ~11158=68...(12) QD TYR 112 + HG LEU 66 OK 23 42 70 78 6.6-7.6 9402/11089=65, 9398/10691=36 QD PHE 23 - HG LEU 66 poor 18 73 25 - 6.7-8.7 QD TYR 112 - HG LEU 95 far 0 32 0 - 8.0-8.4 QD TYR 112 - HG LEU 72 far 0 28 0 - 8.4-8.9 QD PHE 23 - HG LEU 39 far 0 92 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 10990 from aliabs.peaks (0.97, 0.60, 21.23 ppm; 3.34 A): 0 out of 6 assignments used, quality = 0.00: QG2 VAL 63 - QD1 LEU 66 far 0 89 0 - 4.5-5.4 QD1 LEU 29 - QD1 LEU 66 far 0 99 0 - 4.7-5.3 QG2 ILE 91 - QD1 LEU 66 far 0 68 0 - 5.8-6.2 HB2 LEU 39 - QD1 LEU 66 far 0 98 0 - 6.3-7.9 QG2 THR 51 - QD1 LEU 66 far 0 100 0 - 7.1-8.1 HG3 ARG 35 - QD1 LEU 66 far 0 99 0 - 8.7-11.5 Violated in 20 structures by 0.96 A. Peak 10991 from aliabs.peaks (6.96, 0.69, 24.82 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD PHE 38 + QD2 LEU 66 OK 92 92 100 100 5.4-6.6 2.2/11158=87, ~11157=68...(12) QD PHE 23 + QD2 LEU 66 OK 83 90 95 97 5.3-7.5 10430/9901=89...(8) QE PHE 43 + QD2 LEU 66 OK 68 68 100 100 1.7-3.7 2.2/8395=100...(19) Violated in 0 structures by 0.00 A. Peak 10992 from aliabs.peaks (0.96, 2.54, 31.81 ppm; 5.23 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 29 + HG3 MET 68 OK 88 89 100 99 3.8-4.9 9915/1.8=79, 9779/2.9=71...(11) QG2 ILE 91 - HG3 MET 68 far 0 90 0 - 6.1-6.3 HG3 ARG 35 - HG3 MET 68 far 0 100 0 - 6.2-10.2 QG2 VAL 63 - HG3 MET 68 far 0 99 0 - 7.6-8.3 QG1 VAL 63 - HG3 MET 68 far 0 57 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 10993 from aliabs.peaks (3.91, 1.18, 23.77 ppm; 5.50 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.92: HA TYR 112 + QD1 LEU 69 OK 92 92 100 100 5.1-5.5 3.7/8457=87...(18) HA TYR 112 - QD1 LEU 26 far 0 48 0 - 7.8-8.6 HD3 PRO 98 - QD1 LEU 69 far 0 89 0 - 9.0-9.3 Violated in 3 structures by 0.00 A. Peak 10995 from aliabs.peaks (3.70, 1.18, 42.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: HA ILE 91 + HB2 LEU 72 OK 92 92 100 100 2.0-2.2 3.2/8536=98, 4.2/8537=94...(27) HB THR 74 - HB2 LEU 72 far 0 89 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 10997 from aliabs.peaks (3.99, 1.81, 42.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: HA LEU 69 + HB3 LEU 72 OK 92 92 100 100 3.3-3.4 6753/6760=84...(17) HA GLU 75 - HB3 LEU 72 far 0 96 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 10998 from aliabs.peaks (3.69, 1.81, 42.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.84: HA ILE 91 + HB3 LEU 72 OK 76 76 100 100 2.3-2.7 3.2/8535=95, 4.2/8534=93...(28) HA THR 92 + HB3 LEU 72 OK 32 71 100 46 6.2-6.4 8451/1994=16...(5) HB THR 74 - HB3 LEU 72 far 0 71 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 10999 from aliabs.peaks (0.23, 0.80, 22.30 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.85: QG2 VAL 71 + QD2 LEU 72 OK 85 85 100 100 3.9-4.0 8516=87, 6742/2141=53...(24) QG2 VAL 71 - QG2 THR 74 far 0 95 0 - 4.7-4.9 QG2 VAL 71 - QD2 LEU 95 far 0 58 0 - 5.1-5.2 QG2 VAL 71 - QD2 LEU 126 far 0 79 0 - 7.8-8.2 QG2 VAL 71 - QD1 LEU 79 far 0 78 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 11000 from aliabs.peaks (0.22, 0.77, 26.47 ppm; 5.64 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.76: QG2 VAL 71 + QD1 LEU 72 OK 76 76 100 100 5.3-5.6 2.1/10171=96...(20) QG2 VAL 71 - QD1 LEU 108 far 0 72 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 11001 from aliabs.peaks (4.62, 2.27, 36.46 ppm; 6.80 A): 6 out of 9 assignments used, quality = 0.99: HA PRO 129 + HG2 GLU 131 OK 63 79 80 100 5.5-8.2 10403/7663=93...(5) HA ARG 124 + HG2 GLU 120 OK 62 67 100 92 5.0-7.1 10259/9494=48...(11) HA LEU 87 + HG2 GLU 90 OK 60 60 100 100 3.5-4.3 ~10973=91, 11690/4.6=63...(15) HA ASN 139 + HG3 GLU 142 OK 55 60 100 92 2.5-6.1 10507/3.0=67...(3) HA ARG 124 + HG3 GLU 120 OK 46 51 100 89 4.3-5.8 10259/9494=45, 9775=31...(11) HA LEU 87 + HG3 GLU 90 OK 34 34 100 100 2.6-4.1 11690/4.6=63...(15) HA PRO 129 - HG2 GLU 120 far 3 63 5 - 7.2-10.4 HA PRO 129 - HG3 GLU 120 far 0 49 0 - 7.7-9.6 HA LEU 87 - HG3 GLU 75 far 0 59 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 11002 from aliabs.peaks (3.40, 4.28, 43.05 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.95: HA THR 74 + HA3 GLY 78 OK 95 95 100 100 2.0-2.3 8692/3.0=97, 8607/1.8=89...(15) HB3 TYR 112 - HA3 GLY 78 far 0 96 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 11003 from aliabs.peaks (0.55, 1.31, 26.38 ppm; 3.82 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 42 - HG LEU 79 far 0 100 0 - 10.0-11.0 Violated in 20 structures by 6.65 A. Peak 11004 from aliabs.peaks (1.40, 0.64, 26.93 ppm; 4.50 A increased from 4.23 A): 1 out of 7 assignments used, quality = 0.65: HG LEU 132 + QD2 LEU 79 OK 65 65 100 100 3.9-4.4 2.1/8738=95, ~10979=55...(21) HB2 ARG 109 - QD2 LEU 79 far 0 92 0 - 5.3-6.7 HG LEU 116 - QD2 LEU 79 far 0 100 0 - 5.6-6.5 HB VAL 82 - QD2 LEU 79 far 0 95 0 - 5.8-6.0 HD2 LYS 114 - QD2 LEU 79 far 0 83 0 - 7.0-9.1 HB2 LEU 69 - QD2 LEU 79 far 0 81 0 - 7.9-8.4 HG2 ARG 49 - QD2 LEU 79 far 0 99 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 11005 from aliabs.peaks (1.39, 0.80, 22.65 ppm; 3.57 A increased from 3.17 A): 3 out of 24 assignments used, quality = 1.00: HB2 LEU 69 + QD2 LEU 95 OK 96 97 100 100 3.5-3.7 9073/2.1=57...(25) HB VAL 82 + QD1 LEU 79 OK 95 100 100 95 3.2-3.4 2.1/9982=56, 2.1/8616=39...(15) HB2 ARG 109 + QD1 LEU 79 OK 24 100 25 96 3.8-5.4 3.0/9271=48, 2.8/2400=24...(23) HD3 LYS 76 - QD2 LEU 72 far 0 38 0 - 5.1-7.4 HG LEU 132 - QD1 LEU 79 far 0 96 0 - 5.3-5.9 HG LEU 116 - QD1 LEU 79 far 0 93 0 - 6.0-7.0 HB2 LEU 69 - QD2 LEU 72 far 0 73 0 - 6.0-6.3 HG3 LYS 93 - QD2 LEU 72 far 0 46 0 - 6.1-6.6 HG LEU 116 - QD2 LEU 95 far 0 89 0 - 7.0-7.8 HB2 LEU 69 - QD1 LEU 79 far 0 99 0 - 7.0-7.5 HB2 LEU 69 - QG2 THR 74 far 0 85 0 - 7.0-7.4 HG LEU 116 - QG2 THR 74 far 0 77 0 - 7.1-7.7 HB VAL 82 - QG2 THR 74 far 0 87 0 - 7.1-7.5 HG3 LYS 93 - QD2 LEU 95 far 0 67 0 - 7.2-7.6 HD3 LYS 76 - QD2 LEU 95 far 0 56 0 - 7.6-9.7 HD3 LYS 76 - QG2 THR 74 far 0 46 0 - 7.8-8.8 HB2 ARG 35 - QD2 LEU 95 far 0 86 0 - 7.9-10.2 HB2 ARG 35 - QD2 LEU 72 far 0 62 0 - 8.1-10.8 HB VAL 82 - QD2 LEU 95 far 0 98 0 - 8.8-9.1 HD3 LYS 76 - QD1 LEU 79 far 0 60 0 - 8.9-9.7 HB VAL 82 - QD2 LEU 72 far 0 75 0 - 9.0-9.2 HG LEU 116 - QD2 LEU 72 far 0 65 0 - 9.2-10.0 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 9.4-10.5 HB3 LEU 39 - QD2 LEU 95 far 0 91 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 11006 from aliabs.peaks (1.32, 0.85, 22.49 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 60 + QD2 LEU 97 OK 88 93 100 95 3.0-3.3 11585/2.1=37...(14) QB ALA 60 - QD1 LEU 64 far 0 58 0 - 6.1-7.0 Violated in 2 structures by 0.00 A. Peak 11007 from aliabs.peaks (6.79, 0.64, 26.93 ppm; 6.15 A): 1 out of 2 assignments used, quality = 0.76: QE TYR 112 + QD2 LEU 79 OK 76 76 100 100 1.8-3.1 2.2/8717=100, ~8719=91...(12) H LYS 76 - QD2 LEU 79 far 0 65 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 11008 from aliabs.peaks (6.77, 0.80, 22.65 ppm; 6.16 A): 4 out of 4 assignments used, quality = 1.00: QE TYR 112 + QD1 LEU 79 OK 100 100 100 100 2.5-4.0 2.2/8719=100, ~8717=93...(15) QE TYR 112 + QG2 THR 74 OK 84 87 100 96 3.4-4.2 8492/8480=72...(10) QE TYR 112 + QD2 LEU 95 OK 41 98 100 42 5.9-6.5 8489/8481=22...(5) QE TYR 112 + QD2 LEU 72 OK 27 75 70 52 6.6-6.9 8529/8515=20...(5) Violated in 0 structures by 0.00 A. Peak 11009 from aliabs.peaks (1.26, 0.44, 24.59 ppm; 3.75 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 87 - QG2 VAL 82 poor 20 78 25 - 3.2-5.0 HB2 LEU 132 - QG2 VAL 82 far 0 99 0 - 8.6-9.0 QG2 THR 99 - QG2 VAL 82 far 0 97 0 - 9.9-10.5 HB3 LEU 97 - QG2 VAL 82 far 0 99 0 - 10.0-10.5 Violated in 15 structures by 0.84 A. Peak 11010 from aliabs.peaks (1.74, 0.44, 24.59 ppm; 3.71 A): 2 out of 9 assignments used, quality = 1.00: HB2 GLU 81 + QG2 VAL 82 OK 99 100 100 99 4.1-4.3 4.6/6896=43, 4.0/8776=33...(21) HB3 GLU 81 + QG2 VAL 82 OK 94 95 100 99 3.1-3.3 10061/8882=51...(20) HB2 LYS 85 - QG2 VAL 82 far 0 81 0 - 4.3-5.5 HB3 ARG 109 - QG2 VAL 82 far 0 87 0 - 6.5-8.2 HG3 ARG 89 - QG2 VAL 82 far 0 92 0 - 6.7-8.9 HB3 ARG 109 - HG2 LYS 114 far 0 73 0 - 8.1-10.3 HG LEU 95 - QG2 VAL 82 far 0 85 0 - 8.5-8.8 HG LEU 66 - HG2 LYS 114 far 0 67 0 - 9.1-11.5 HB2 ARG 49 - HG2 LYS 114 far 0 91 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 11011 from aliabs.peaks (2.15, 1.57, 28.74 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + HD2 LYS 85 OK 99 99 100 100 2.3-4.0 8779/3.0=74, 8780/3.0=67...(27) HG2 GLU 81 + HD3 LYS 85 OK 93 93 100 100 2.6-4.9 8779/3.0=74, 8780/3.0=67...(32) HB2 GLU 75 - HD2 LYS 85 far 0 90 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 11012 from aliabs.peaks (2.29, 1.57, 28.74 ppm; 5.61 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLU 81 + HD2 LYS 85 OK 100 100 100 100 2.2-4.2 8787/3.0=81, ~8779=70...(31) HG3 GLU 81 + HD3 LYS 85 OK 95 95 100 100 2.6-4.9 8787/3.0=81, ~8779=70...(36) HG2 GLU 90 - HD3 LYS 85 far 0 84 0 - 8.3-10.0 HG2 GLU 90 - HD2 LYS 85 far 0 92 0 - 8.3-10.1 HG3 GLU 75 - HD2 LYS 85 far 0 100 0 - 9.0-10.5 HG3 GLU 75 - HD3 LYS 85 far 0 96 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 11013 from aliabs.peaks (7.18, 3.31, 29.06 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11014 from aliabs.peaks (7.18, 3.07, 29.06 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11015 from aliabs.peaks (0.88, 1.65, 27.04 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.97: QG2 ILE 136 + HG2 ARG 140 OK 97 97 100 100 2.1-2.7 11016/1.8=86...(16) QG2 ILE 83 - HG2 ARG 140 far 0 85 0 - 5.4-5.9 QD1 ILE 101 - HG2 ARG 89 far 0 75 0 - 8.0-9.5 QD1 LEU 97 - HG2 ARG 89 far 0 74 0 - 8.5-9.2 QG2 ILE 101 - HG2 ARG 89 far 0 77 0 - 8.8-10.9 QG2 ILE 83 - HG2 ARG 89 far 0 62 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 11016 from aliabs.peaks (0.88, 1.74, 27.04 ppm; 4.18 A increased from 3.93 A): 1 out of 6 assignments used, quality = 0.97: QG2 ILE 136 + HG3 ARG 140 OK 97 97 100 99 3.0-4.1 11015/1.8=68...(11) QG2 ILE 83 - HG3 ARG 140 far 0 85 0 - 5.6-6.6 QD1 ILE 101 - HG3 ARG 89 far 0 63 0 - 6.6-9.0 QD1 LEU 97 - HG3 ARG 89 far 0 62 0 - 7.1-9.2 QG2 ILE 101 - HG3 ARG 89 far 0 65 0 - 7.4-10.9 QG2 ILE 83 - HG3 ARG 89 far 0 51 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 11017 from aliabs.peaks (0.65, 3.73, 57.74 ppm; 5.28 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 64 + HA LEU 108 OK 99 99 100 100 2.8-3.3 8369=91, 8478/10224=81...(14) QD2 LEU 79 - HA LEU 108 far 0 98 0 - 6.7-7.5 QD1 ILE 56 - HA LEU 108 far 0 100 0 - 8.3-10.6 HB3 LEU 116 - HA LEU 108 far 0 65 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 11018 from aliabs.peaks (0.85, 3.73, 57.74 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.89: QD1 LEU 64 + HA LEU 108 OK 85 92 100 93 3.6-4.2 2.1/8369=84, ~9849=17...(10) QD1 LEU 95 + HA LEU 108 OK 27 76 100 36 4.7-5.5 10116/10224=23...(4) QD2 LEU 97 - HA LEU 108 far 0 100 0 - 6.5-7.4 QG2 ILE 83 - HA LEU 108 far 0 96 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 11019 from aliabs.peaks (1.31, 3.33, 43.50 ppm; 5.76 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 83 + HD3 ARG 109 OK 99 99 100 100 2.2-4.5 2.1/9274=100...(20) HG LEU 79 + HD3 ARG 109 OK 89 99 90 100 3.9-6.5 2.1/9275=49...(26) QB ALA 104 - HD3 ARG 109 far 0 80 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 11021 from aliabs.peaks (7.04, 1.04, 21.00 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11022 from aliabs.peaks (0.63, 1.99, 27.32 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.84: QD2 LEU 64 + HB2 GLN 111 OK 73 73 100 100 2.2-2.8 2.1/11023=100...(17) QD1 LEU 66 + HB2 GLN 111 OK 40 63 100 64 3.7-4.7 10223/3473=39...(3) QD2 LEU 79 - HB2 GLN 111 poor 20 99 60 33 6.6-7.6 9317/7388=22...(3) QD1 ILE 56 - HB2 GLN 111 far 8 85 10 - 6.8-9.2 QD1 LEU 132 - HB2 GLN 111 far 0 63 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 11023 from aliabs.peaks (0.89, 1.99, 27.32 ppm; 4.62 A increased from 4.35 A): 1 out of 7 assignments used, quality = 0.83: QD1 LEU 64 + HB2 GLN 111 OK 83 83 100 100 4.1-4.8 ~11014=70, 2.1/9880=54...(17) QD1 LEU 97 - HB2 GLN 111 far 0 99 0 - 5.7-6.7 QG2 ILE 56 - HB2 GLN 111 far 0 100 0 - 6.0-6.9 QG2 ILE 101 - HB2 GLN 111 far 0 100 0 - 7.7-8.5 QD1 ILE 101 - HB2 GLN 111 far 0 99 0 - 8.0-8.9 QG2 ILE 136 - HB2 GLN 111 far 0 99 0 - 9.7-10.7 QG2 ILE 83 - HB2 GLN 111 far 0 76 0 - 9.7-10.6 Violated in 2 structures by 0.01 A. Peak 11024 from aliabs.peaks (0.64, 1.90, 27.32 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.89: QD2 LEU 64 + HB3 GLN 111 OK 89 89 100 100 2.1-2.8 ~11023=94, 10181/2.9=89...(18) QD2 LEU 79 - HB3 GLN 111 far 10 100 10 - 7.3-8.3 QD1 ILE 56 - HB3 GLN 111 poor 6 96 30 23 5.5-8.1 3.1/11025=21 Violated in 0 structures by 0.00 A. Peak 11025 from aliabs.peaks (0.88, 1.90, 27.32 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.94: QD1 LEU 64 + HB3 GLN 111 OK 90 90 100 100 4.4-5.2 11023/1.8=100...(18) QG2 ILE 56 + HB3 GLN 111 OK 42 99 100 42 5.0-5.8 1463/11014=26...(4) QD1 LEU 97 - HB3 GLN 111 poor 19 97 95 21 6.4-7.5 9245/11043=13...(3) QG2 ILE 101 - HB3 GLN 111 far 0 99 0 - 8.5-9.3 QD1 ILE 101 - HB3 GLN 111 far 0 97 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 11028 from aliabs.peaks (7.48, 0.44, 24.59 ppm; 6.23 A increased from 5.53 A): 1 out of 2 assignments used, quality = 0.99: HD1 TRP 88 + QG2 VAL 82 OK 99 100 100 99 5.6-6.2 ~8925=81, ~8830=75...(8) H TYR 70 - QG2 VAL 82 far 0 73 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 11029 from aliabs.peaks (0.54, 1.40, 26.69 ppm; 4.85 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 42 + HG LEU 116 OK 98 98 100 100 4.0-4.7 9391/2.1=97, ~9392=75...(21) QD1 LEU 42 - HG2 ARG 49 far 0 92 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 11030 from aliabs.peaks (0.31, 1.40, 26.69 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 11031 from aliabs.peaks (6.99, 1.93, 30.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.87: HZ PHE 45 + HB2 PRO 118 OK 87 87 100 100 1.9-3.6 2.2/9426=100, ~10301=84...(18) Violated in 0 structures by 0.00 A. Peak 11032 from aliabs.peaks (7.12, 2.11, 28.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 45 + HG2 PRO 118 OK 100 100 100 100 1.8-3.4 9426/2.3=99...(15) QD TYR 117 + HG2 PRO 118 OK 77 81 100 95 4.0-5.8 ~11703=85, 10235/2.3=38...(4) H MET 68 - HB3 GLN 25 far 0 56 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 11033 from aliabs.peaks (0.54, 2.78, 38.09 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + HB3 TYR 119 OK 99 99 100 100 2.3-2.7 8149/1.8=99, 8160/2.7=99...(17) Violated in 0 structures by 0.00 A. Peak 11034 from aliabs.peaks (0.41, 1.95, 29.51 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.92: HG3 LYS 123 + HB3 GLU 122 OK 92 92 100 100 2.7-3.6 7533/4079=74...(28) QD2 LEU 132 - HB3 GLU 122 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 11035 from aliabs.peaks (0.33, 1.95, 29.51 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HG2 LYS 123 + HB3 GLU 122 OK 95 95 100 100 4.3-5.4 1.8/11034=100...(29) QD2 LEU 42 - HB3 GLU 122 far 0 76 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 11036 from aliabs.peaks (0.35, 1.53, 29.51 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HG2 LYS 123 + HB2 GLU 122 OK 95 95 100 100 4.0-6.4 1.8/11037=98...(29) QD2 LEU 42 - HB2 GLU 122 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 11037 from aliabs.peaks (0.42, 1.53, 29.51 ppm; 5.85 A): 1 out of 1 assignment used, quality = 0.63: HG3 LYS 123 + HB2 GLU 122 OK 63 63 100 100 2.6-4.6 3.8/4175=83...(28) Violated in 0 structures by 0.00 A. Peak 11039 from aliabs.peaks (3.10, 4.08, 57.69 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.88: HD2 ARG 109 + HA LEU 132 OK 88 97 95 96 6.3-7.8 9669/9667=78...(6) HA2 GLY 78 - HA LEU 132 far 0 76 0 - 7.8-8.3 HB3 ASN 96 - HA LEU 26 far 0 47 0 - 9.1-9.9 Violated in 12 structures by 0.16 A. Peak 11040 from aliabs.peaks (4.36, 4.22, 58.61 ppm; 4.09 A increased from 3.85 A): 1 out of 3 assignments used, quality = 0.83: HA ASN 96 + HA LYS 93 OK 83 85 100 98 3.8-4.0 9085=77, 3.0/11692=70...(9) HA TYR 70 - HA PHE 67 far 0 52 0 - 5.9-6.2 HA ASP 65 - HA PHE 67 far 0 55 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 11042 from aliabs.peaks (3.90, 1.40, 30.17 ppm; 6.12 A): 0 out of 2 assignments used, quality = 0.00: HA TYR 112 - HB2 ARG 109 far 0 23 0 - 7.8-8.5 HA TYR 112 - HB VAL 82 far 0 48 0 - 9.2-9.6 Violated in 20 structures by 1.59 A. Peak 11043 from aliabs.peaks (1.90, 1.22, 21.95 ppm; 4.33 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 100 100 100 100 3.9-4.6 3.0/9254=65...(14) HB2 MET 59 + QG2 THR 107 OK 76 95 100 81 2.3-4.4 4.2/10567=36...(11) HB ILE 101 - QG2 THR 107 far 0 100 0 - 5.4-5.9 HB3 LEU 69 - QG2 THR 107 far 0 99 0 - 7.9-8.8 HB2 GLN 62 - QG2 THR 107 far 0 100 0 - 9.2-10.5 HB3 ARG 89 - QG2 THR 107 far 0 100 0 - 9.9-11.4 QE MET 68 - QG2 THR 107 far 0 90 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 11044 from aliabs.peaks (3.83, 1.22, 21.95 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 107 OK 89 90 100 99 3.9-4.1 3453/2.1=69...(14) HA THR 110 - QG2 THR 107 far 0 95 0 - 6.1-6.6 HA LEU 66 - QG2 THR 107 far 0 99 0 - 7.5-8.5 Violated in 4 structures by 0.01 A. Peak 11045 from aliabs.peaks (3.85, 1.48, 17.85 ppm; 5.17 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 133 + QB ALA 134 OK 99 99 100 100 5.0-5.0 3.6/4575=97, 9614=97...(20) HB2 SER 127 - QB ALA 134 far 0 99 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 11046 from aliabs.peaks (3.85, 4.21, 54.28 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 133 + HA ALA 134 OK 100 100 100 100 4.8-4.8 4.9=100 Violated in 0 structures by 0.00 A. Peak 11047 from aliabs.peaks (3.45, 3.85, 49.82 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 42 - HD2 PRO 118 far 0 73 0 - 7.5-8.2 HB3 PHE 45 - HD2 PRO 118 far 0 100 0 - 8.7-9.5 Violated in 20 structures by 2.27 A. Peak 11048 from aliabs.peaks (3.45, 4.09, 49.82 ppm; 5.53 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 42 - HD3 PRO 118 far 0 78 0 - 8.9-9.8 HB3 PHE 45 - HD3 PRO 118 far 0 100 0 - 9.5-10.4 Violated in 20 structures by 3.06 A. Peak 11049 from aliabs.peaks (3.84, 4.30, 66.72 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.92: HD2 PRO 118 + HA PRO 118 OK 92 92 100 100 4.1-4.1 3.6=100 HB2 SER 127 - HA PRO 118 far 0 100 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 11050 from aliabs.peaks (8.42, 4.09, 49.82 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.85: H TYR 117 + HD3 PRO 118 OK 85 85 100 100 2.8-3.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 11053 from aliabs.peaks (0.34, 4.16, 54.47 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LYS 76 OK 100 100 100 100 4.6-5.2 8979/4.1=83, 8994/3.0=82...(14) Violated in 1 structures by 0.00 A. Peak 11054 from aliabs.peaks (0.43, 1.86, 31.66 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 82 + HB3 LYS 76 OK 100 100 100 100 1.9-2.2 11568/3.0=89...(26) QG2 VAL 82 - HB3 LYS 85 far 0 89 0 - 5.6-6.7 QG2 VAL 82 - HB2 LYS 93 far 0 50 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 11055 from aliabs.peaks (0.43, 1.17, 24.61 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HG2 LYS 76 OK 99 99 100 100 3.0-3.3 11568/1.8=92...(26) Violated in 0 structures by 0.00 A. Peak 11056 from aliabs.peaks (0.33, 1.86, 31.66 ppm; 5.98 A): 2 out of 5 assignments used, quality = 0.96: QD1 ILE 91 + HB3 LYS 76 OK 95 95 100 100 2.8-3.7 8658/3.0=96, 8661/3.0=95...(17) QD1 ILE 91 + HB2 LYS 93 OK 30 44 100 67 6.1-6.3 10075/2915=42...(4) QD1 ILE 91 - HB3 LYS 85 far 0 82 0 - 7.3-8.1 QD2 LEU 42 - HB2 LYS 36 far 0 34 0 - 9.4-10.1 QD2 LEU 42 - HB3 LYS 48 far 0 48 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 11057 from aliabs.peaks (0.43, 1.36, 27.63 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HD3 LYS 76 OK 99 99 100 100 4.0-4.8 11568/3.0=87...(15) Violated in 1 structures by 0.00 A. Peak 11058 from aliabs.peaks (0.73, 2.76, 41.80 ppm; 3.92 A increased from 3.30 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 87 + HE2 LYS 76 OK 96 96 100 100 2.7-4.5 8665/3.0=69, 8662/3.0=61...(28) QD1 LEU 87 + HE3 LYS 76 OK 93 98 95 100 1.8-5.0 8665/3.0=69, 8662/3.0=61...(30) QD2 LEU 87 + HE2 LYS 76 OK 65 78 85 99 3.5-5.1 ~8665=38, 2.1/8894=35...(29) QD2 LEU 87 + HE3 LYS 76 OK 64 81 80 99 2.9-5.2 ~8665=38, ~8662=35...(29) QD2 LEU 108 - HE2 LYS 114 far 0 73 0 - 8.2-12.0 QD2 LEU 108 - HE2 LYS 76 far 0 70 0 - 8.4-11.0 QD2 LEU 108 - HE3 LYS 76 far 0 73 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 11059 from aliabs.peaks (0.34, 2.76, 41.80 ppm; 3.61 A): 2 out of 5 assignments used, quality = 0.98: QD1 ILE 91 + HE2 LYS 76 OK 93 98 95 100 2.5-4.2 8983=56, 8979/3.9=48...(25) QD1 ILE 91 + HE3 LYS 76 OK 69 100 70 99 2.3-4.3 8979/3.9=48, 8666/3.0=46...(21) QD2 LEU 42 - HB2 ASP 41 far 0 82 0 - 6.0-7.4 HG2 LYS 123 - HB2 ASP 41 far 0 89 0 - 7.2-9.3 QD2 LEU 42 - HE2 LYS 114 far 0 95 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 11060 from aliabs.peaks (0.87, 3.33, 43.50 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.97: QG2 ILE 83 + HD3 ARG 109 OK 90 100 90 100 1.9-5.1 2541/10030=77...(23) QG2 ILE 136 + HD3 ARG 109 OK 71 71 100 100 3.2-4.9 3.0/9668=63, ~9669=51...(24) QD1 LEU 64 - HD3 ARG 109 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 11061 from aliabs.peaks (-1.11, 3.71, 62.40 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA ILE 91 OK 100 100 100 100 5.3-5.7 11029/2951=100...(13) Violated in 0 structures by 0.00 A. Peak 11062 from aliabs.peaks (0.34, 3.20, 57.29 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 42 + HA LEU 39 OK 95 95 100 100 2.3-2.9 11436=100, 8122/862=99...(13) HG2 LYS 123 - HA LEU 39 far 0 100 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 11063 from aliabs.peaks (0.91, 3.20, 57.29 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.38: QG1 VAL 53 + HA LEU 39 OK 38 65 100 58 6.5-6.9 11724=47, 9861/822=15 QD2 LEU 29 - HA LEU 39 far 0 93 0 - 7.4-8.0 QG2 ILE 56 - HA LEU 39 far 0 83 0 - 8.1-8.9 Violated in 13 structures by 0.06 A. Peak 11064 from aliabs.peaks (0.90, 0.03, 26.33 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.84: QD2 LEU 29 + QD1 LEU 39 OK 84 85 100 99 3.2-3.7 3.2/10976=38...(22) QG2 ILE 56 - QD1 LEU 39 far 5 92 5 - 5.3-6.2 QG1 VAL 63 - QD1 LEU 39 far 0 65 0 - 6.2-6.6 HB2 LEU 64 - QD1 LEU 39 far 0 93 0 - 8.5-9.1 QD1 LEU 97 - QD1 LEU 39 far 0 97 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 11065 from aliabs.peaks (0.69, -0.19, 40.39 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + HB2 LEU 42 OK 96 96 100 100 4.0-4.7 8122/3.1=93...(10) HB3 LEU 116 + HB2 LEU 42 OK 96 96 100 100 6.2-7.0 ~9392=81, ~9391=81...(20) QD2 LEU 66 + HB2 LEU 42 OK 85 100 85 100 4.8-7.6 8405/3.1=100, ~9893=87...(9) Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.936 Average number of used assignments : 1.568 Average rank of reference assignment: 1.044 Peaks with increased upper limit : 1962 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.97 A Atom Residue Shift Peaks Used Expect H GLY 15 8.458 12 8 28 HD2 ARG 35 2.913 19 4 37 QE TYR 70 6.704 26 10 55 HG1 THR 92 5.018 10 9 47 HE21 GLN 111 6.885 23 6 30 Peaks: selected : 15808 in cnoeabs.peaks : 7482 in nnoeabs.peaks : 2339 in aliabs.peaks : 5987 assigned : 15265 unassigned : 543 without assignment possibility : 184 with violation below 0.5 A : 34 with violation between 0.5 and 3.0 A : 238 with violation above 3.0 A : 87 in cnoeabs.peaks : 208 in nnoeabs.peaks : 87 in aliabs.peaks : 248 with diagonal assignment : 1775 Cross peaks: with off-diagonal assignment : 13490 with unique assignment : 8072 with short-range assignment |i-j|<=1: 9549 with medium-range assignment 1<|i-j|<5 : 2089 with long-range assignment |i-j|>=5: 1852 Comparison with reference assignment: Cross peaks with reference assignment : 8801 with identical reference assignment : 4901 with compatible reference assignment : 8461 with incompatible reference assignment : 46 with additional reference assignment : 21 with additional assignment : 4983